#------------------------------------------------------------------------------
#$Date: 2024-09-25 04:06:15 +0200 (Wed, 25 Sep 2024) $
#$Revision: 294883 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/32/2023257.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2023257
loop_
_publ_author_name
'N\"ather, Christian'
'Jess, Inke'
_publ_section_title
;
Synthesis and crystal structure of
poly[[\m-chlorido-\m-(2,3-dimethylpyrazine)-copper(I)] ethanol
hemisolvate], which shows a new isomeric CuCl(2,3-dimethylpyrazine)
network
;
_journal_coeditor_code NX2014
_journal_issue 10
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi 10.1107/S2056989024009174
_journal_volume 80
_journal_year 2024
_chemical_formula_iupac '[Cu Cl (C6 H8 N2)], 0.5C2 H6 O'
_chemical_formula_moiety 'C6 H8 Cl Cu N2, 0.5(C2 H6 O)'
_chemical_formula_sum 'C7 H11 Cl Cu N2 O0.5'
_chemical_formula_weight 230.17
_chemical_name_systematic
;
Poly[[\m-chlorido-\m-(2,3-dimethylpyrazine)-copper(I)] ethanol hemisolvate]
;
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_Hall '-P 2ybc'
_space_group_name_H-M_alt 'P 1 21/c 1'
_atom_sites_solution_hydrogens mixed
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2020.03.28 svn.rd84adfe8 for Rigaku Oxford Diffraction, GUI svn.r6032)
;
_cell_angle_alpha 90
_cell_angle_beta 92.253(9)
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 7.0557(5)
_cell_length_b 14.5923(8)
_cell_length_c 17.4171(13)
_cell_measurement_reflns_used 4230
_cell_measurement_temperature 170(2)
_cell_measurement_theta_max 28.085
_cell_measurement_theta_min 2.340
_cell_volume 1791.9(2)
_computing_cell_refinement
;
X-Area (Stoe, 2008)
;
_computing_data_collection
;
X-Area (Stoe, 2008)
;
_computing_data_reduction
;
X-Area (Stoe, 2008)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999) and XP in SHELXTL-PC (Sheldrick,
2008)
;
_computing_publication_material
;
Publcif (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2016/6 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014/4 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 170.15
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type 'Stoe IPDS-2'
_diffrn_measurement_method 'Omega scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0579
_diffrn_reflns_av_unetI/netI 0.0410
_diffrn_reflns_limit_h_max 9
_diffrn_reflns_limit_h_min -8
_diffrn_reflns_limit_k_max 19
_diffrn_reflns_limit_k_min -17
_diffrn_reflns_limit_l_max 22
_diffrn_reflns_limit_l_min -22
_diffrn_reflns_number 16726
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 28.085
_diffrn_reflns_theta_min 2.340
_exptl_absorpt_coefficient_mu 2.679
_exptl_absorpt_correction_T_max 0.7288
_exptl_absorpt_correction_T_min 0.6031
_exptl_absorpt_correction_type numerical
_exptl_absorpt_process_details
;
(X-Shape and X-Red 32; Stoe, 2008)
;
_exptl_crystal_colour orange
_exptl_crystal_density_diffrn 1.706
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description block
_exptl_crystal_F_000 936
_exptl_crystal_size_max 0.4
_exptl_crystal_size_mid 0.3
_exptl_crystal_size_min 0.25
_refine_diff_density_max 1.053
_refine_diff_density_min -0.666
_refine_ls_extinction_coef 0.0066(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2016/6 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref 1.014
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 243
_refine_ls_number_reflns 4230
_refine_ls_number_restraints 21
_refine_ls_restrained_S_all 1.013
_refine_ls_R_factor_all 0.0558
_refine_ls_R_factor_gt 0.0378
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0621P)^2^+0.2650P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0917
_refine_ls_wR_factor_ref 0.0998
_reflns_number_gt 3278
_reflns_number_total 4230
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file nx2014.cif
_cod_data_source_block I
_cod_original_formula_sum 'C7 H11 Cl Cu N2 O0.50'
_cod_database_code 2023257
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_hkl_file
;
1 0 0 -2.00 28.52 0
2 0 0 929.34 36.63 0
3 0 0 1028.13 35.24 0
4 0 0 2446.87 37.75 0
5 0 0 646.38 26.58 0
-1 1 0 1448.67 36.53 0
-1 1 0 1536.99 36.51 0
2 -1 0 37.65 23.31 0
-2 1 0 34.81 16.56 0
-2 1 0 34.98 18.00 0
-2 -1 0 29.20 41.41 0
-3 1 0 7.33 25.13 0
-3 1 0 8.31 22.14 0
3 -1 0 11.49 29.19 0
-4 1 0 174.87 31.41 0
-4 1 0 178.55 27.33 0
4 -1 0 144.78 26.58 0
5 -1 0 308.22 18.78 0
6 -1 0 295.91 26.97 0
0 -2 0 1454.04 27.34 0
0 2 0 1502.59 28.70 0
0 2 0 1531.38 28.60 0
-1 -2 0 78.57 19.64 0
-1 2 0 66.80 20.09 0
-1 2 0 80.58 13.91 0
1 -2 0 78.77 21.20 0
1 2 0 71.62 22.06 0
2 2 0 96.02 20.07 0
-2 -2 0 102.33 26.19 0
-2 2 0 90.44 27.04 0
-2 2 0 100.54 24.94 0
3 2 0 2394.91 47.04 0
3 2 0 2356.61 46.90 0
-3 2 0 2341.33 34.70 0
-3 2 0 2235.18 33.59 0
-3 -2 0 2130.58 42.51 0
-4 2 0 1452.58 29.05 0
-4 2 0 1386.73 29.09 0
4 -2 0 1360.48 32.06 0
-5 2 0 61.16 24.52 0
-5 2 0 63.03 19.52 0
5 -2 0 62.17 17.22 0
6 -2 0 126.38 20.22 0
7 -2 0 1474.40 35.45 0
0 -3 0 1.75 13.06 0
0 3 0 -7.96 18.96 0
0 3 0 5.59 14.51 0
-1 -3 0 292.81 20.15 0
-1 3 0 353.40 20.54 0
-1 3 0 293.00 21.16 0
1 3 0 311.66 22.73 0
1 3 0 341.04 21.44 0
-2 -3 0 8.31 27.73 0
2 3 0 3.84 24.68 0
2 3 0 9.04 26.84 0
-2 3 0 12.11 22.06 0
-2 3 0 5.46 24.01 0
3 3 0 93.54 20.17 0
3 3 0 98.16 26.20 0
-3 -3 0 96.93 28.46 0
-3 3 0 96.37 22.27 0
-3 3 0 86.61 19.88 0
-4 3 0 538.25 21.26 0
-4 3 0 562.82 22.58 0
4 3 0 530.27 26.95 0
4 3 0 535.79 29.04 0
-4 -3 0 497.08 29.41 0
-5 3 0 -7.81 19.25 0
-5 3 0 -4.02 16.77 0
5 -3 0 -5.46 16.51 0
-6 3 0 12.53 18.96 0
-6 3 0 11.96 17.48 0
6 -3 0 24.06 27.66 0
7 -3 0 32.14 30.72 0
8 -3 0 91.77 33.47 0
0 -4 0 3396.06 31.79 0
0 4 0 3522.88 32.99 0
0 4 0 3945.68 33.34 0
-1 4 0 5300.62 36.24 0
-2 -4 0 72.36 21.10 0
2 4 0 96.33 24.20 0
2 4 0 95.86 22.54 0
-2 4 0 75.02 15.92 0
-2 4 0 91.68 20.31 0
3 4 0 1575.47 29.42 0
3 4 0 1635.66 28.33 0
-3 4 0 1541.04 25.73 0
-3 4 0 1690.75 24.59 0
-4 4 0 654.40 20.74 0
-4 4 0 698.34 19.30 0
4 4 0 670.27 24.85 0
4 4 0 653.16 26.20 0
-4 -4 0 600.55 30.00 0
5 4 0 1051.24 30.18 0
5 4 0 1116.72 31.32 0
-5 4 0 1168.85 20.77 0
-5 4 0 1063.21 22.32 0
-5 -4 0 1189.60 36.16 0
-6 4 0 211.28 15.19 0
-6 4 0 180.69 16.30 0
6 -4 0 213.40 27.88 0
7 -4 0 394.75 31.26 0
8 -4 0 335.02 34.43 0
9 -4 0 133.31 26.56 0
0 -5 0 -4.55 16.51 0
0 5 0 6.49 18.19 0
0 5 0 -3.88 17.09 0
1 5 0 9046.11 45.69 0
1 5 0 9999.00 46.86 0
-2 -5 0 171.78 19.99 0
2 5 0 178.04 16.41 0
2 5 0 192.22 21.25 0
-2 5 0 157.85 20.99 0
-2 5 0 178.49 19.49 0
3 5 0 1251.02 24.16 0
3 5 0 1173.94 25.41 0
-3 5 0 1145.40 22.81 0
-3 5 0 1233.71 17.95 0
-4 5 0 15.78 15.44 0
-4 5 0 33.18 16.67 0
4 5 0 10.78 20.06 0
4 5 0 15.15 17.90 0
-4 -5 0 3.84 24.55 0
5 5 0 449.26 21.39 0
5 5 0 455.92 20.65 0
-5 5 0 447.23 18.05 0
-5 5 0 479.63 16.58 0
-5 -5 0 457.42 32.04 0
-6 5 0 9.45 11.96 0
-6 5 0 11.77 13.21 0
6 -5 0 10.18 18.76 0
-7 5 0 75.52 13.89 0
-7 5 0 74.11 14.29 0
7 -5 0 84.90 29.56 0
8 -5 0 22.16 32.89 0
0 6 0 2092.85 27.55 0
0 6 0 2323.20 27.13 0
-1 6 0 259.93 20.60 0
-1 6 0 198.46 15.61 0
1 6 0 243.67 16.34 0
1 6 0 275.32 21.07 0
2 6 0 4257.01 32.81 0
2 6 0 4720.93 32.79 0
-2 6 0 4397.36 30.12 0
-2 6 0 4217.54 30.58 0
3 6 0 125.86 18.30 0
3 6 0 113.52 19.74 0
-3 6 0 139.14 17.29 0
-3 6 0 126.24 18.25 0
-4 6 0 1141.09 19.60 0
-4 6 0 1070.44 20.72 0
4 6 0 950.83 22.19 0
4 6 0 1089.10 21.21 0
5 6 0 27.30 16.36 0
5 6 0 29.39 15.40 0
-5 6 0 30.56 15.71 0
-5 6 0 45.16 14.45 0
-5 -6 0 51.19 28.75 0
6 6 0 5.45 15.17 0
6 6 0 15.89 19.61 0
-6 6 0 11.70 14.25 0
-6 6 0 -0.98 10.80 0
-7 6 0 29.13 12.06 0
-7 6 0 31.42 12.77 0
7 -6 0 32.12 29.43 0
8 -6 0 56.89 23.33 0
0 7 0 7.14 14.03 0
0 7 0 -4.22 13.34 0
1 7 0 7.41 14.25 0
1 7 0 16.50 13.66 0
-1 7 0 -11.79 19.48 0
-1 7 0 -5.66 18.95 0
2 7 0 848.25 22.32 0
2 7 0 885.43 21.18 0
-2 7 0 837.66 20.78 0
-2 7 0 868.17 20.09 0
3 7 0 4.45 18.44 0
3 7 0 10.29 17.01 0
-3 7 0 2.52 16.11 0
-3 7 0 -0.12 17.06 0
-4 7 0 315.23 17.09 0
-4 7 0 307.54 16.21 0
4 7 0 276.39 18.56 0
4 7 0 292.73 17.12 0
5 7 0 193.87 16.93 0
5 7 0 194.59 18.85 0
-5 -7 0 171.93 26.96 0
-5 7 0 196.34 19.75 0
-5 7 0 213.06 16.52 0
6 7 0 669.65 24.06 0
6 7 0 644.10 24.69 0
-6 -7 0 652.01 23.57 0
-6 7 0 664.04 14.34 0
-6 7 0 629.60 15.14 0
-7 7 0 -2.17 11.87 0
-7 7 0 -2.20 12.65 0
7 -7 0 -11.74 29.05 0
-8 7 0 312.74 18.15 0
-8 7 0 315.32 16.78 0
8 -7 0 421.91 33.57 0
0 8 0 1492.41 21.96 0
0 8 0 1358.35 22.57 0
1 8 0 350.47 14.78 0
1 8 0 383.92 18.91 0
-1 8 0 342.71 14.25 0
-1 8 0 383.85 18.54 0
2 8 0 46.69 17.37 0
2 8 0 35.95 18.61 0
-2 8 0 35.69 17.64 0
-2 8 0 69.71 16.67 0
3 8 0 98.48 18.22 0
3 8 0 119.19 16.71 0
-3 8 0 87.60 12.19 0
-3 8 0 118.56 15.92 0
-4 8 0 21.50 10.99 0
-4 8 0 1.69 14.78 0
4 8 0 18.38 16.86 0
4 8 0 9.84 15.49 0
5 8 0 24.59 19.54 0
5 8 0 33.78 17.75 0
-5 8 0 27.12 18.31 0
-5 8 0 38.86 12.04 0
-6 8 0 98.19 11.25 0
-6 8 0 89.32 11.89 0
6 8 0 109.44 16.28 0
6 8 0 103.96 17.23 0
-6 -8 0 101.68 27.73 0
7 8 0 243.85 22.96 0
7 8 0 247.79 24.96 0
-7 8 0 233.48 14.45 0
-7 8 0 268.74 13.50 0
7 -8 0 235.05 29.28 0
-8 8 0 87.80 16.87 0
-8 8 0 88.78 18.08 0
8 -8 0 115.58 38.78 0
0 9 0 -2.92 17.65 0
0 9 0 -2.60 16.95 0
1 9 0 26.49 11.88 0
1 9 0 31.55 17.80 0
-1 9 0 28.92 17.25 0
-1 9 0 9.19 16.69 0
2 9 0 27.10 16.47 0
2 9 0 -7.14 17.59 0
-2 9 0 2.52 16.84 0
-2 9 0 -6.39 11.32 0
3 9 0 564.45 19.09 0
3 9 0 581.76 13.73 0
-3 9 0 545.21 17.71 0
-3 9 0 616.89 17.20 0
-4 9 0 376.30 11.99 0
-4 9 0 337.82 12.28 0
4 9 0 355.42 12.68 0
4 9 0 361.34 17.77 0
5 9 0 6.11 18.51 0
5 9 0 5.67 17.02 0
-5 9 0 19.89 11.58 0
-5 9 0 23.43 17.45 0
-6 9 0 1015.52 16.78 0
-6 9 0 1084.40 15.64 0
6 9 0 1040.13 20.19 0
6 9 0 1006.29 24.37 0
-6 -9 0 1060.46 29.50 0
-7 9 0 55.93 12.79 0
-7 9 0 59.33 11.92 0
7 9 0 61.32 21.92 0
7 9 0 49.13 21.11 0
7 -9 0 51.72 24.43 0
-8 9 0 57.54 17.87 0
-8 9 0 84.04 13.58 0
8 -9 0 46.06 26.80 0
0 10 0 376.59 13.27 0
0 10 0 451.30 12.99 0
1 10 0 430.85 18.33 0
1 10 0 474.26 17.51 0
-1 10 0 429.68 13.15 0
-1 10 0 446.60 13.21 0
2 10 0 263.25 17.78 0
2 10 0 309.98 16.86 0
-2 10 0 277.84 12.30 0
-2 10 0 273.48 17.07 0
3 10 0 106.06 16.95 0
3 10 0 142.65 15.72 0
-3 10 0 133.13 11.15 0
-3 10 0 128.82 15.90 0
-4 10 0 145.88 13.48 0
-4 10 0 165.01 12.89 0
4 10 0 161.20 13.19 0
4 10 0 152.56 20.11 0
5 10 0 22.30 17.63 0
5 10 0 46.84 16.27 0
-5 10 0 65.08 11.91 0
-5 10 0 57.43 15.72 0
-6 10 0 0.62 11.81 0
-6 10 0 8.37 11.75 0
6 10 0 13.65 16.40 0
6 10 0 11.74 17.81 0
-6 -10 0 9.77 21.55 0
-7 10 0 172.16 9.50 0
-7 10 0 145.23 13.73 0
7 10 0 166.00 17.42 0
7 10 0 173.26 22.17 0
-7 -10 0 168.46 27.35 0
0 11 0 1.33 16.42 0
0 11 0 -3.28 15.69 0
1 11 0 2537.94 22.37 0
1 11 0 2659.61 18.72 0
-1 11 0 2459.09 21.68 0
-1 11 0 2601.18 21.69 0
2 11 0 35.14 11.74 0
2 11 0 50.05 11.12 0
-2 11 0 66.72 15.90 0
-2 11 0 47.29 10.90 0
3 11 0 2188.03 20.37 0
3 11 0 2367.59 23.78 0
-3 11 0 2497.59 23.67 0
-3 11 0 2223.95 19.18 0
4 11 0 62.81 12.16 0
4 11 0 64.83 13.21 0
-4 11 0 65.49 17.46 0
-4 11 0 52.43 16.89 0
5 11 0 114.44 16.75 0
5 11 0 128.38 11.40 0
-5 11 0 144.33 16.05 0
-5 11 0 124.87 11.03 0
-6 11 0 24.02 17.92 0
-6 11 0 15.14 10.02 0
6 11 0 39.41 17.70 0
6 11 0 26.34 19.18 0
-6 -11 0 27.70 21.09 0
-7 11 0 -6.49 14.97 0
-7 11 0 7.37 13.67 0
7 11 0 -1.33 19.64 0
7 11 0 0.93 20.65 0
-7 -11 0 7.56 25.52 0
0 12 0 5.45 11.29 0
0 12 0 30.27 10.84 0
1 12 0 38.57 11.29 0
1 12 0 48.14 15.17 0
-1 12 0 23.63 11.24 0
-1 12 0 50.81 15.19 0
2 12 0 292.11 14.73 0
2 12 0 305.21 19.26 0
-2 12 0 316.93 13.96 0
-2 12 0 245.45 14.31 0
3 12 0 126.60 18.88 0
3 12 0 143.43 12.81 0
-3 12 0 185.04 17.94 0
-3 12 0 155.19 17.54 0
4 12 0 2.90 15.97 0
4 12 0 -6.23 17.21 0
-4 12 0 13.89 16.18 0
-4 12 0 22.23 16.03 0
5 12 0 -0.75 15.74 0
5 12 0 29.89 14.67 0
-5 12 0 3.89 15.21 0
-5 12 0 12.53 10.07 0
-6 12 0 13.53 15.74 0
-6 12 0 14.79 12.49 0
6 12 0 12.41 17.07 0
6 12 0 27.72 18.11 0
-6 -12 0 13.96 25.41 0
-7 12 0 535.50 16.33 0
-7 12 0 458.09 17.15 0
7 12 0 534.33 25.22 0
7 12 0 522.74 22.07 0
-7 -12 0 533.05 34.63 0
0 13 0 -0.94 18.76 0
0 13 0 15.52 17.95 0
1 13 0 186.67 19.19 0
1 13 0 158.39 13.14 0
-1 13 0 194.68 13.08 0
-1 13 0 200.46 18.70 0
2 13 0 181.50 18.73 0
2 13 0 173.16 12.64 0
-2 13 0 203.93 12.62 0
-2 13 0 181.70 18.08 0
3 13 0 -1.89 16.18 0
3 13 0 7.46 17.38 0
-3 13 0 -3.35 11.85 0
-3 13 0 23.26 16.13 0
4 13 0 350.98 16.34 0
4 13 0 303.85 17.19 0
-4 13 0 323.84 12.21 0
-4 13 0 406.52 16.17 0
-5 13 0 3.93 17.51 0
-5 13 0 10.54 18.31 0
5 13 0 -3.21 18.75 0
5 13 0 13.44 17.90 0
-6 13 0 171.03 17.53 0
-6 13 0 175.69 16.90 0
6 13 0 177.76 17.27 0
6 13 0 150.98 18.19 0
0 14 0 705.32 14.45 0
0 14 0 722.77 14.24 0
1 14 0 -4.12 12.53 0
1 14 0 5.09 16.84 0
-1 14 0 45.44 16.72 0
-1 14 0 11.95 12.14 0
2 14 0 54.92 16.07 0
2 14 0 10.43 17.29 0
-2 14 0 9.54 16.31 0
-2 14 0 38.24 16.39 0
3 14 0 24.78 10.99 0
3 14 0 25.48 16.26 0
-3 14 0 -3.37 15.69 0
-3 14 0 7.27 15.22 0
4 14 0 354.96 20.31 0
4 14 0 424.99 19.06 0
-4 14 0 332.72 14.38 0
-4 14 0 392.53 14.29 0
-5 14 0 6.42 17.03 0
-5 14 0 47.58 12.44 0
5 14 0 30.20 17.91 0
5 14 0 60.77 17.11 0
-6 14 0 -10.68 18.85 0
-6 14 0 21.51 19.74 0
6 14 0 1.14 18.79 0
6 14 0 -13.56 20.00 0
0 15 0 8.73 15.92 0
0 15 0 14.46 15.93 0
1 15 0 54.80 15.75 0
1 15 0 22.45 11.51 0
-1 15 0 35.49 15.79 0
-1 15 0 16.63 15.97 0
2 15 0 252.33 11.66 0
2 15 0 218.08 16.61 0
-2 15 0 197.41 11.59 0
-2 15 0 262.59 16.06 0
-3 15 0 40.36 18.66 0
-3 15 0 34.98 18.79 0
3 15 0 -1.02 18.39 0
3 15 0 -8.38 19.42 0
4 15 0 23.41 13.17 0
4 15 0 44.42 12.32 0
-4 15 0 24.46 17.86 0
-4 15 0 56.38 12.25 0
-5 15 0 81.45 14.70 0
-5 15 0 76.92 20.16 0
5 15 0 88.83 14.74 0
5 15 0 105.57 20.07 0
0 16 0 1258.18 16.62 0
0 16 0 1082.95 16.38 0
1 16 0 111.83 13.60 0
1 16 0 94.95 19.54 0
-1 16 0 121.01 18.93 0
-1 16 0 101.98 13.60 0
2 16 0 214.19 18.60 0
2 16 0 198.58 13.75 0
-2 16 0 215.06 18.75 0
-2 16 0 222.32 13.54 0
-3 16 0 102.06 13.02 0
-3 16 0 134.91 18.15 0
3 16 0 121.53 18.40 0
3 16 0 108.86 12.76 0
4 16 0 305.12 13.40 0
4 16 0 309.20 17.86 0
-4 16 0 343.86 13.20 0
-4 16 0 303.68 13.35 0
-5 16 0 17.24 13.64 0
-5 16 0 1.36 19.18 0
5 16 0 47.99 19.49 0
5 16 0 50.04 13.02 0
0 17 0 5.35 18.22 0
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-4 1 21 53.50 27.85 0
3 1 -21 29.90 13.87 0
3 -1 -21 16.20 13.78 0
-3 1 21 12.75 28.76 0
-3 -1 21 42.82 41.99 0
-2 1 21 18.78 34.20 0
2 -1 -21 -20.66 16.37 0
2 1 -21 -2.75 11.72 0
-2 -1 21 2.05 34.52 0
-1 -1 21 806.78 27.84 0
1 1 -21 771.37 14.23 0
-1 1 21 798.75 27.96 0
1 -1 -21 825.09 18.43 0
0 1 21 -30.56 34.66 0
0 -1 -21 8.02 16.12 0
0 -1 21 -32.53 34.99 0
0 1 -21 2.98 16.56 0
-1 1 -21 24.46 11.20 0
-1 -1 -21 -16.71 11.31 0
1 -1 21 33.68 34.55 0
1 1 21 -50.52 34.66 0
-2 1 -21 208.87 19.11 0
2 1 21 227.19 38.24 0
-2 -1 -21 187.05 13.92 0
2 -1 21 159.77 14.51 0
-3 -1 -21 24.93 17.50 0
3 -1 21 -29.85 18.94 0
-3 1 -21 -13.06 17.60 0
3 1 21 -17.32 38.67 0
-4 -2 21 34.72 12.96 0
3 2 -21 -39.97 13.86 0
3 -2 -21 -43.39 19.25 0
-3 2 21 -8.19 28.49 0
-3 -2 21 -46.96 41.31 0
-2 2 21 -1.26 24.83 0
-2 -2 21 -8.32 34.62 0
2 -2 -21 27.85 16.29 0
2 2 -21 34.03 12.03 0
-1 -2 21 334.86 35.53 0
-1 2 21 299.96 25.58 0
1 2 -21 288.27 12.62 0
1 -2 -21 302.87 12.54 0
0 -2 -21 123.26 16.79 0
0 -2 21 124.30 16.83 0
0 2 21 182.65 24.48 0
0 2 -21 150.13 16.81 0
-1 2 -21 -9.78 11.37 0
-1 -2 -21 29.87 15.87 0
1 2 21 -20.94 34.27 0
1 -2 21 4.61 11.68 0
-2 -2 -21 79.90 18.87 0
2 -2 21 44.61 20.11 0
-2 2 -21 98.12 13.57 0
2 2 21 79.37 40.68 0
-3 -2 -21 76.36 12.70 0
-3 2 -21 67.49 13.07 0
3 -2 21 85.32 13.80 0
3 2 21 54.01 39.60 0
-3 -3 21 -20.04 28.76 0
-3 3 21 -80.18 40.69 0
3 -3 -21 37.96 18.96 0
3 3 -21 24.31 13.58 0
2 3 -21 345.93 15.16 0
-2 -3 21 347.86 35.93 0
2 -3 -21 360.49 14.82 0
-2 3 21 389.70 35.71 0
1 3 -21 15.40 11.58 0
-1 -3 21 13.93 16.33 0
1 -3 -21 23.55 15.94 0
-1 3 21 27.95 34.02 0
0 3 -21 130.12 16.80 0
0 -3 -21 137.32 12.12 0
0 -3 21 179.50 16.71 0
0 3 21 222.53 34.82 0
1 -3 21 10.93 18.20 0
1 3 21 1.28 34.16 0
-1 -3 -21 14.29 13.41 0
-1 3 -21 6.90 13.46 0
-2 3 -21 461.66 14.79 0
2 3 21 528.62 42.36 0
2 -3 21 485.31 15.34 0
-2 -3 -21 486.63 19.87 0
-3 3 -21 247.64 18.82 0
-3 -3 -21 310.22 18.22 0
3 3 21 274.59 19.31 0
3 -3 21 218.98 20.03 0
-3 -4 21 4.77 39.77 0
-3 4 21 10.33 18.14 0
3 4 -21 37.67 18.86 0
3 -4 -21 4.79 13.21 0
-2 -4 21 180.82 13.94 0
2 -4 -21 198.71 19.48 0
-2 4 21 161.35 13.66 0
2 4 -21 176.37 20.17 0
1 4 -21 -32.47 14.24 0
-1 -4 21 -7.22 11.54 0
-1 4 21 30.99 13.50 0
1 -4 -21 5.84 17.45 0
0 -4 -21 7.01 17.82 0
0 4 -21 106.75 18.03 0
0 4 21 52.26 17.54 0
0 -4 21 81.57 11.74 0
1 -4 21 34.39 14.03 0
-1 -4 -21 35.26 18.84 0
1 4 21 26.50 13.72 0
-1 4 -21 40.61 13.59 0
-2 4 -21 -22.68 13.06 0
2 4 21 8.66 18.68 0
2 -4 21 25.94 19.68 0
-2 -4 -21 -0.82 12.95 0
-3 -5 21 161.80 29.30 0
3 -5 -21 173.74 13.88 0
-3 5 21 172.17 13.14 0
3 5 -21 118.14 19.68 0
-2 5 21 48.11 13.14 0
2 5 -21 62.71 13.90 0
-2 -5 21 39.24 19.00 0
2 -5 -21 66.18 13.53 0
1 5 -21 27.03 19.46 0
1 -5 -21 31.72 13.37 0
-1 5 21 12.16 13.20 0
-1 -5 21 3.22 19.54 0
0 5 21 10.74 13.35 0
0 5 -21 -7.83 13.45 0
0 -5 -21 20.07 13.40 0
0 -5 21 6.63 19.42 0
-1 5 -21 18.24 13.22 0
1 -5 21 2.59 14.00 0
-1 -5 -21 37.83 12.83 0
1 5 21 16.71 18.87 0
-2 5 -21 0.82 12.84 0
-2 -5 -21 -10.78 18.02 0
2 -5 21 4.38 19.37 0
2 5 21 21.06 18.49 0
-2 6 21 47.93 12.86 0
-2 -6 21 71.17 13.11 0
2 -6 -21 61.46 13.17 0
2 6 -21 65.70 19.10 0
1 -6 -21 18.64 18.69 0
-1 -6 21 8.19 13.56 0
1 6 -21 30.48 13.61 0
-1 6 21 -1.94 18.66 0
0 -6 -21 301.76 19.45 0
0 6 -21 256.31 19.53 0
0 6 21 233.44 19.25 0
0 -6 21 263.89 14.49 0
-1 -6 -21 214.16 19.08 0
1 -6 21 169.52 19.90 0
-1 6 -21 197.42 19.03 0
1 6 21 160.85 19.23 0
2 6 21 26.05 12.59 0
-2 -6 -21 1.70 12.53 0
2 -6 21 -17.08 13.36 0
2 7 -21 -3.62 13.20 0
-2 -7 21 21.49 12.79 0
-1 7 21 30.21 18.21 0
-1 -7 21 90.67 18.46 0
1 -7 -21 101.75 13.08 0
1 7 -21 35.80 19.38 0
0 7 21 -7.68 12.75 0
0 7 -21 -6.29 13.11 0
0 -7 21 28.85 18.28 0
0 -7 -21 33.77 12.40 0
-1 -7 -21 1.41 12.79 0
1 7 21 -1.10 12.74 0
1 -7 21 23.57 13.08 0
-1 7 -21 24.74 12.62 0
3 0 -22 13.80 13.42 0
-3 0 22 84.20 39.11 0
-2 0 22 222.56 29.42 0
2 0 -22 160.35 19.59 0
-1 0 22 524.78 42.15 0
1 0 -22 481.11 20.24 0
0 0 -22 90.23 13.58 0
0 0 22 118.41 28.89 0
1 0 22 29.45 28.53 0
-1 0 -22 59.81 18.62 0
-2 0 -22 25.61 12.33 0
2 0 22 11.31 38.86 0
3 -1 -22 -4.39 12.92 0
3 1 -22 26.20 12.87 0
2 1 -22 37.11 19.21 0
2 -1 -22 62.71 19.08 0
-2 1 22 22.51 39.94 0
-2 -1 22 129.64 28.45 0
-1 -1 22 37.88 41.01 0
1 -1 -22 59.87 18.96 0
1 1 -22 39.41 19.34 0
-1 1 22 14.82 41.30 0
0 1 22 123.35 28.88 0
0 -1 22 142.84 40.28 0
0 1 -22 76.49 13.43 0
0 -1 -22 68.56 18.98 0
-1 1 -22 -22.70 18.35 0
1 1 22 -6.75 40.05 0
-1 -1 -22 -6.84 13.01 0
1 -1 22 -4.34 40.00 0
2 -1 22 0.38 27.76 0
2 1 22 3.69 39.20 0
-2 -1 -22 6.97 17.77 0
-2 1 -22 24.22 17.72 0
2 -2 -22 110.75 19.15 0
-2 -2 22 198.05 28.70 0
-2 2 22 122.09 28.59 0
2 2 -22 103.48 19.47 0
1 2 -22 7.70 19.32 0
-1 2 22 70.85 39.66 0
1 -2 -22 51.58 13.39 0
-1 -2 22 51.29 29.18 0
0 2 22 256.94 40.97 0
0 -2 -22 179.05 19.45 0
0 -2 22 197.46 41.70 0
0 2 -22 207.25 13.86 0
-1 2 -22 189.19 18.93 0
1 2 22 190.45 40.18 0
-1 -2 -22 129.08 18.78 0
1 -2 22 131.52 13.94 0
-2 -2 -22 33.46 17.90 0
2 2 22 140.99 38.69 0
-2 2 -22 39.31 18.05 0
2 -2 22 40.59 18.90 0
2 -3 -22 10.96 12.99 0
-2 -3 22 27.40 28.40 0
-2 3 22 95.77 39.07 0
2 3 -22 11.96 13.34 0
-1 3 22 120.98 39.48 0
-1 -3 22 73.42 28.83 0
1 3 -22 57.16 19.46 0
1 -3 -22 60.51 13.60 0
0 -3 -22 43.69 13.28 0
0 3 -22 29.78 18.93 0
0 -3 22 46.23 18.89 0
0 3 22 9.00 39.90 0
1 -3 22 -6.08 18.86 0
1 3 22 -27.91 39.18 0
-1 -3 -22 -15.28 18.08 0
-1 3 -22 -38.94 18.44 0
2 3 22 21.95 27.12 0
-2 4 22 288.92 18.95 0
2 -4 -22 284.85 13.99 0
2 4 -22 341.13 14.27 0
-2 -4 22 246.93 41.45 0
-1 -4 22 71.33 13.56 0
1 4 -22 61.32 13.41 0
1 -4 -22 45.21 18.21 0
-1 4 22 61.69 18.19 0
0 4 -22 -12.37 18.73 0
0 -4 22 7.73 13.23 0
0 4 22 19.82 17.94 0
0 -4 -22 20.48 18.04 0
-1 4 -22 51.33 13.17 0
1 4 22 112.09 12.94 0
-1 -4 -22 96.37 13.06 0
1 -4 22 47.57 19.10 0
-1 -5 22 5.66 12.80 0
-1 5 22 10.29 12.48 0
1 -5 -22 -20.97 17.97 0
1 5 -22 -35.20 18.51 0
0 5 -22 28.58 12.70 0
0 5 22 3.04 12.67 0
0 -5 -22 -1.94 12.77 0
0 -5 22 1.28 13.16 0
1 5 22 59.36 12.69 0
0 0 0 0.00 0.00 0
;
_shelx_hkl_checksum 3029
_shelx_res_file
;
TITL CuCl(2,3-Dimethylpyrazine)*1/2 C2H5OH bei 170 K in P2(1)/c
d64.res
created by SHELXL-2016/6 at 11:53:03 on 04-Jun-2024
CELL 0.71073 7.0557 14.5923 17.4171 90 92.253 90
ZERR 8 0.0005 0.0008 0.0013 0 0.009 0
LATT 1
SYMM -X,0.5+Y,0.5-Z
SFAC C H Cl Cu N O
UNIT 56 88 8 8 16 4
EQIV $1 2-X,1-Y,1-Z
EQIV $2 1-X,-0.5+Y,1.5-Z
EQIV $3 1-X,1-Y,1-Z
EQIV $4 1+X,+Y,+Z
EQIV $5 1-X,1-Y,2-Z
EQIV $6 -1+X,+Y,+Z
RIGU 0.0001 0.0001 O1 C21 C22
RIGU 0.0001 0.0001 O1' C21' C22'
L.S. 10
PLAN 5
TEMP -103
CONF
HTAB C3 Cl2_$1
HTAB C4 Cl1
HTAB C4 Cl1_$3
HTAB C5 Cl1_$4
HTAB C6 Cl1_$4
HTAB C13 Cl1_$2
HTAB C15 Cl2
HTAB C15 O1'_$5
HTAB C15 Cl1
HTAB C16 O1
HTAB C16 O1'
HTAB O1 Cl2_$6
BOND $H
MORE -1
HTAB
fmap 2 53
acta
REM
REM
REM
WGHT 0.062100 0.265000
EXTI 0.006588
FVAR 0.45604 0.54947
CU1 4 0.781881 0.475405 0.684477 11.00000 0.02044 0.01828 =
0.01597 0.00095 0.00639 -0.00030
CU2 4 0.717981 0.661095 0.621439 11.00000 0.02108 0.01981 =
0.02480 -0.00322 0.01132 0.00221
CL1 3 0.501121 0.533904 0.618719 11.00000 0.01467 0.01744 =
0.02195 -0.00209 0.00167 0.00097
CL2 3 0.936045 0.611919 0.727512 11.00000 0.02392 0.02185 =
0.01827 -0.00191 0.00090 -0.00671
N1 5 0.921225 0.410352 0.597946 11.00000 0.01368 0.01393 =
0.01358 -0.00029 0.00264 -0.00178
C1 1 1.093514 0.373397 0.607410 11.00000 0.01421 0.01230 =
0.01739 0.00197 0.00116 -0.00301
C2 1 1.196055 0.343409 0.544074 11.00000 0.01180 0.01152 =
0.02247 0.00091 0.00271 0.00070
N2 5 1.122317 0.351713 0.472103 11.00000 0.01512 0.01147 =
0.01726 -0.00004 0.00416 0.00007
C3 1 0.945245 0.385987 0.463536 11.00000 0.01413 0.01581 =
0.01545 0.00072 0.00253 -0.00152
AFIX 43
H3 2 0.887739 0.390104 0.413414 11.00000 -1.20000
AFIX 0
C4 1 0.845394 0.415184 0.525318 11.00000 0.01287 0.01499 =
0.01755 0.00115 0.00250 0.00089
AFIX 43
H4 2 0.721120 0.439149 0.516909 11.00000 -1.20000
AFIX 0
C5 1 1.175704 0.364613 0.687478 11.00000 0.01906 0.02831 =
0.01680 0.00313 0.00030 0.00025
AFIX 127
H5A 2 1.096504 0.398317 0.722833 10.50000 -1.50000
H5B 2 1.304413 0.389971 0.689939 10.50000 -1.50000
H5C 2 1.180087 0.299793 0.702159 10.50000 -1.50000
H5D 2 1.290832 0.327071 0.687121 10.50000 -1.50000
H5E 2 1.082923 0.335416 0.720015 10.50000 -1.50000
H5F 2 1.207250 0.425594 0.707795 10.50000 -1.50000
AFIX 0
C6 1 1.387801 0.300792 0.555747 11.00000 0.01471 0.02335 =
0.02890 0.00140 0.00438 0.00699
AFIX 127
H6A 2 1.457658 0.306373 0.508440 10.50000 -1.50000
H6B 2 1.373623 0.235865 0.568711 10.50000 -1.50000
H6C 2 1.457764 0.332212 0.597738 10.50000 -1.50000
H6D 2 1.401705 0.276593 0.608153 10.50000 -1.50000
H6E 2 1.485740 0.347102 0.547881 10.50000 -1.50000
H6F 2 1.401599 0.250755 0.518855 10.50000 -1.50000
AFIX 0
N11 5 0.676273 0.391647 0.767916 11.00000 0.01598 0.01634 =
0.01528 0.00260 0.00540 0.00034
C11 1 0.537497 0.417397 0.813935 11.00000 0.01819 0.01552 =
0.01354 0.00106 0.00317 0.00087
C12 1 0.422627 0.351813 0.848778 11.00000 0.01869 0.01796 =
0.01489 0.00214 0.00697 0.00087
N12 5 0.451456 0.261942 0.839416 11.00000 0.01667 0.01476 =
0.01806 0.00294 0.00538 -0.00129
C13 1 0.598914 0.237006 0.796827 11.00000 0.02024 0.01424 =
0.02351 0.00013 0.00882 0.00017
AFIX 43
H13 2 0.628090 0.173794 0.791745 11.00000 -1.20000
AFIX 0
C14 1 0.707647 0.300626 0.760715 11.00000 0.02155 0.01537 =
0.02560 -0.00021 0.01136 0.00211
AFIX 43
H14 2 0.807457 0.280241 0.729885 11.00000 -1.20000
AFIX 0
C15 1 0.504604 0.517501 0.825344 11.00000 0.03992 0.01514 =
0.03014 0.00204 0.01788 0.00303
AFIX 127
H15A 2 0.610176 0.552254 0.804847 10.50000 -1.50000
H15B 2 0.496102 0.530378 0.880324 10.50000 -1.50000
H15C 2 0.385951 0.535553 0.798348 10.50000 -1.50000
H15D 2 0.384643 0.526536 0.850832 10.50000 -1.50000
H15E 2 0.498718 0.548412 0.775355 10.50000 -1.50000
H15F 2 0.608868 0.543238 0.857332 10.50000 -1.50000
AFIX 0
C16 1 0.261157 0.380063 0.896684 11.00000 0.03682 0.02294 =
0.04581 0.00401 0.02952 0.00301
AFIX 127
H16A 2 0.167282 0.330600 0.897336 10.50000 -1.50000
H16B 2 0.201857 0.435436 0.874824 10.50000 -1.50000
H16C 2 0.308577 0.392655 0.949267 10.50000 -1.50000
H16D 2 0.284528 0.441861 0.916949 10.50000 -1.50000
H16E 2 0.249954 0.337025 0.939461 10.50000 -1.50000
H16F 2 0.143234 0.379806 0.865018 10.50000 -1.50000
AFIX 0
PART 1
O1 6 -0.003497 0.571938 0.905004 21.00000 0.11391 0.07796 =
0.05940 0.02152 -0.03982 -0.03207
AFIX 3
H1 2 -0.064317 0.583978 0.861134 21.00000 -1.50000
AFIX 0
C21 1 0.113515 0.644863 0.930430 21.00000 0.02729 0.04835 =
0.04254 -0.00208 -0.00021 0.01867
AFIX 23
H21A 2 0.036154 0.701227 0.933706 21.00000 -1.20000
H21B 2 0.211718 0.655766 0.892405 21.00000 -1.20000
AFIX 0
C22 1 0.208821 0.625901 1.007843 21.00000 0.05162 0.04357 =
0.04818 -0.00161 -0.01212 0.01567
AFIX 137
H22A 2 0.127327 0.586258 1.037764 21.00000 -1.50000
H22B 2 0.230508 0.683818 1.035287 21.00000 -1.50000
H22C 2 0.330546 0.595308 1.000773 21.00000 -1.50000
AFIX 0
SAME 0.02 0.04 O1 C21 C22
PART 2
O1' 6 0.274417 0.543986 1.025178 -21.00000 0.07760 0.04962 =
0.07367 -0.00151 -0.00672 -0.00584
AFIX 3
H1' 2 0.188987 0.511696 1.043788 -21.00000 -1.50000
AFIX 0
C21' 1 0.199961 0.629487 1.004411 -21.00000 0.05213 0.04936 =
0.02987 0.00061 0.02932 -0.00699
AFIX 23
H21C 2 0.307017 0.669614 0.991192 -21.00000 -1.20000
H21D 2 0.142396 0.656268 1.050232 -21.00000 -1.20000
AFIX 0
C22' 1 0.053671 0.633373 0.938677 -21.00000 0.05706 0.04855 =
0.03209 -0.01269 0.02588 0.00689
AFIX 137
H22D 2 0.104732 0.668114 0.895999 -21.00000 -1.50000
H22E 2 -0.061256 0.663527 0.955912 -21.00000 -1.50000
H22F 2 0.022724 0.570994 0.921519 -21.00000 -1.50000
AFIX 0
HKLF 4
REM CuCl(2,3-Dimethylpyrazine)*1/2 C2H5OH bei 170 K in P2(1)/c
REM R1 = 0.0378 for 3278 Fo > 4sig(Fo) and 0.0558 for all 4230 data
REM 243 parameters refined using 21 restraints
END
WGHT 0.0621 0.2651
REM Instructions for potential hydrogen bonds
HTAB C3 Cl2_$1
HTAB C4 Cl1
HTAB C4 Cl1_$3
HTAB C5 Cl1_$4
HTAB C6 Cl1_$4
HTAB C13 Cl1_$2
HTAB C15 Cl2
HTAB C15 O1'_$5
HTAB C15 Cl1
HTAB C15 O1'_$5
HTAB C16 O1
HTAB C16 O1'
HTAB O1 Cl2_$6
REM Highest difference peak 1.053, deepest hole -0.666, 1-sigma level 0.110
Q1 1 -0.0774 0.6281 0.9190 11.00000 0.05 1.05
Q2 1 0.1312 0.6746 0.8801 11.00000 0.05 1.00
Q3 1 0.4606 0.3814 0.8225 11.00000 0.05 0.51
Q4 1 0.6199 0.5994 0.6614 11.00000 0.05 0.44
Q5 1 1.4523 0.3455 0.5786 11.00000 0.05 0.42
;
_shelx_res_checksum 67359
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu1 0.78188(6) 0.47540(2) 0.68448(2) 0.01808(12) Uani d 1 . .
Cu Cu2 0.71798(6) 0.66110(3) 0.62144(2) 0.02162(13) Uani d 1 . .
Cl Cl1 0.50112(10) 0.53390(5) 0.61872(4) 0.01799(16) Uani d 1 . .
Cl Cl2 0.93604(11) 0.61192(5) 0.72751(4) 0.02134(17) Uani d 1 . .
N N1 0.9212(4) 0.41035(16) 0.59795(13) 0.0137(5) Uani d 1 . .
C C1 1.0935(4) 0.37340(19) 0.60741(17) 0.0146(5) Uani d 1 . .
C C2 1.1961(4) 0.34341(19) 0.54407(17) 0.0152(5) Uani d 1 . .
N N2 1.1223(4) 0.35171(16) 0.47210(14) 0.0145(5) Uani d 1 . .
C C3 0.9452(4) 0.38599(19) 0.46354(16) 0.0151(5) Uani d 1 . .
H H3 0.887739 0.390104 0.413414 0.018 Uiso calc 1 . .
C C4 0.8454(4) 0.41518(19) 0.52532(16) 0.0151(5) Uani d 1 . .
H H4 0.721120 0.439149 0.516909 0.018 Uiso calc 1 . .
C C5 1.1757(5) 0.3646(2) 0.68748(17) 0.0214(6) Uani d 1 . .
H H5A 1.096504 0.398317 0.722833 0.032 Uiso calc 0.5 . .
H H5B 1.304413 0.389971 0.689939 0.032 Uiso calc 0.5 . .
H H5C 1.180087 0.299793 0.702159 0.032 Uiso calc 0.5 . .
H H5D 1.290832 0.327071 0.687121 0.032 Uiso calc 0.5 . .
H H5E 1.082923 0.335416 0.720015 0.032 Uiso calc 0.5 . .
H H5F 1.207250 0.425594 0.707795 0.032 Uiso calc 0.5 . .
C C6 1.3878(5) 0.3008(2) 0.55575(19) 0.0222(6) Uani d 1 . .
H H6A 1.457658 0.306373 0.508440 0.033 Uiso calc 0.5 . .
H H6B 1.373623 0.235865 0.568711 0.033 Uiso calc 0.5 . .
H H6C 1.457764 0.332212 0.597738 0.033 Uiso calc 0.5 . .
H H6D 1.401705 0.276593 0.608153 0.033 Uiso calc 0.5 . .
H H6E 1.485740 0.347102 0.547881 0.033 Uiso calc 0.5 . .
H H6F 1.401599 0.250755 0.518855 0.033 Uiso calc 0.5 . .
N N11 0.6763(4) 0.39165(16) 0.76792(14) 0.0157(5) Uani d 1 . .
C C11 0.5375(4) 0.41740(19) 0.81394(16) 0.0157(6) Uani d 1 . .
C C12 0.4226(4) 0.3518(2) 0.84878(16) 0.0170(6) Uani d 1 . .
N N12 0.4515(4) 0.26194(16) 0.83942(14) 0.0164(5) Uani d 1 . .
C C13 0.5989(5) 0.2370(2) 0.79683(18) 0.0191(6) Uani d 1 . .
H H13 0.628090 0.173794 0.791745 0.023 Uiso calc 1 . .
C C14 0.7076(5) 0.3006(2) 0.76071(18) 0.0206(6) Uani d 1 . .
H H14 0.807457 0.280241 0.729885 0.025 Uiso calc 1 . .
C C15 0.5046(6) 0.5175(2) 0.8253(2) 0.0280(7) Uani d 1 . .
H H15A 0.610176 0.552254 0.804847 0.042 Uiso calc 0.5 . .
H H15B 0.496102 0.530378 0.880324 0.042 Uiso calc 0.5 . .
H H15C 0.385951 0.535553 0.798348 0.042 Uiso calc 0.5 . .
H H15D 0.384643 0.526536 0.850832 0.042 Uiso calc 0.5 . .
H H15E 0.498718 0.548412 0.775355 0.042 Uiso calc 0.5 . .
H H15F 0.608868 0.543238 0.857332 0.042 Uiso calc 0.5 . .
C C16 0.2612(6) 0.3801(2) 0.8967(2) 0.0345(9) Uani d 1 . .
H H16A 0.167282 0.330600 0.897336 0.052 Uiso calc 0.5 . .
H H16B 0.201857 0.435436 0.874824 0.052 Uiso calc 0.5 . .
H H16C 0.308577 0.392655 0.949267 0.052 Uiso calc 0.5 . .
H H16D 0.284528 0.441861 0.916949 0.052 Uiso calc 0.5 . .
H H16E 0.249954 0.337025 0.939461 0.052 Uiso calc 0.5 . .
H H16F 0.143234 0.379806 0.865018 0.052 Uiso calc 0.5 . .
O O1 -0.0035(15) 0.5719(6) 0.9050(5) 0.085(3) Uani d 0.549(9) A 1
H H1 -0.064317 0.583978 0.861134 0.127 Uiso d 0.549(9) A 1
C C21 0.1135(13) 0.6449(7) 0.9304(6) 0.0394(19) Uani d 0.549(9) A 1
H H21A 0.036154 0.701227 0.933706 0.047 Uiso calc 0.549(9) A 1
H H21B 0.211718 0.655766 0.892405 0.047 Uiso calc 0.549(9) A 1
C C22 0.209(3) 0.6259(12) 1.0078(9) 0.048(3) Uani d 0.549(9) A 1
H H22A 0.127327 0.586258 1.037764 0.072 Uiso calc 0.549(9) A 1
H H22B 0.230508 0.683818 1.035287 0.072 Uiso calc 0.549(9) A 1
H H22C 0.330546 0.595308 1.000773 0.072 Uiso calc 0.549(9) A 1
O O1' 0.2744(15) 0.5440(6) 1.0252(5) 0.067(3) Uani d 0.451(9) A 2
H H1' 0.188987 0.511696 1.043788 0.101 Uiso d 0.451(9) A 2
C C21' 0.200(3) 0.6295(13) 1.0044(8) 0.043(2) Uani d 0.451(9) A 2
H H21C 0.307017 0.669614 0.991192 0.052 Uiso calc 0.451(9) A 2
H H21D 0.142396 0.656268 1.050232 0.052 Uiso calc 0.451(9) A 2
C C22' 0.054(2) 0.6334(9) 0.9387(7) 0.045(2) Uani d 0.451(9) A 2
H H22D 0.104732 0.668114 0.895999 0.068 Uiso calc 0.451(9) A 2
H H22E -0.061256 0.663527 0.955912 0.068 Uiso calc 0.451(9) A 2
H H22F 0.022724 0.570994 0.921519 0.068 Uiso calc 0.451(9) A 2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cu1 0.0204(2) 0.0183(2) 0.01597(19) -0.00030(14) 0.00639(14) 0.00095(13)
Cu2 0.0211(2) 0.0198(2) 0.0248(2) 0.00221(14) 0.01132(15) -0.00322(14)
Cl1 0.0147(4) 0.0174(3) 0.0219(3) 0.0010(2) 0.0017(2) -0.0021(2)
Cl2 0.0239(4) 0.0218(4) 0.0183(3) -0.0067(3) 0.0009(3) -0.0019(3)
N1 0.0137(13) 0.0139(11) 0.0136(11) -0.0018(8) 0.0026(9) -0.0003(8)
C1 0.0142(15) 0.0123(12) 0.0174(13) -0.0030(10) 0.0012(10) 0.0020(10)
C2 0.0118(14) 0.0115(12) 0.0225(14) 0.0007(10) 0.0027(10) 0.0009(10)
N2 0.0151(13) 0.0115(11) 0.0173(11) 0.0001(8) 0.0042(9) 0.0000(9)
C3 0.0141(15) 0.0158(13) 0.0155(13) -0.0015(10) 0.0025(10) 0.0007(10)
C4 0.0129(15) 0.0150(13) 0.0176(13) 0.0009(10) 0.0025(10) 0.0012(10)
C5 0.0191(17) 0.0283(16) 0.0168(14) 0.0002(12) 0.0003(11) 0.0031(11)
C6 0.0147(16) 0.0234(16) 0.0289(16) 0.0070(11) 0.0044(12) 0.0014(12)
N11 0.0160(13) 0.0163(12) 0.0153(11) 0.0003(9) 0.0054(9) 0.0026(9)
C11 0.0182(16) 0.0155(13) 0.0135(13) 0.0009(10) 0.0032(10) 0.0011(10)
C12 0.0187(16) 0.0180(14) 0.0149(13) 0.0009(11) 0.0070(11) 0.0021(10)
N12 0.0167(13) 0.0148(11) 0.0181(12) -0.0013(9) 0.0054(9) 0.0029(9)
C13 0.0202(16) 0.0142(13) 0.0235(14) 0.0002(11) 0.0088(11) 0.0001(11)
C14 0.0216(17) 0.0154(14) 0.0256(15) 0.0021(11) 0.0114(12) -0.0002(11)
C15 0.040(2) 0.0151(14) 0.0301(17) 0.0030(13) 0.0179(15) 0.0020(12)
C16 0.037(2) 0.0229(17) 0.046(2) 0.0030(14) 0.0295(18) 0.0040(15)
O1 0.114(5) 0.078(4) 0.059(4) -0.032(4) -0.040(4) 0.022(3)
C21 0.027(4) 0.048(3) 0.043(3) 0.019(2) 0.000(3) -0.002(2)
C22 0.052(6) 0.044(4) 0.048(3) 0.016(3) -0.012(4) -0.002(3)
O1' 0.078(5) 0.050(3) 0.074(5) -0.006(3) -0.007(4) -0.002(3)
C21' 0.052(5) 0.049(3) 0.030(3) -0.007(3) 0.029(3) 0.001(3)
C22' 0.057(5) 0.049(4) 0.032(3) 0.007(4) 0.026(3) -0.013(3)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl1 Cu1 Cu2 . . 52.14(2) ?
Cl2 Cu1 Cu2 . . 53.79(2) ?
Cl2 Cu1 Cl1 . . 102.17(3) ?
N1 Cu1 Cu2 . . 102.76(7) ?
N1 Cu1 Cl1 . . 102.87(7) ?
N1 Cu1 Cl2 . . 113.00(7) ?
N11 Cu1 Cu2 . . 138.82(7) ?
N11 Cu1 Cl1 . . 103.44(8) ?
N11 Cu1 Cl2 . . 116.64(7) ?
N11 Cu1 N1 . . 115.99(10) ?
Cl1 Cu2 Cu1 . . 52.16(2) ?
Cl1 Cu2 Cl2 . . 99.68(3) ?
Cl2 Cu2 Cu1 . . 51.10(2) ?
N2 Cu2 Cu1 3_766 . 97.63(7) ?
N2 Cu2 Cl1 3_766 . 106.65(7) ?
N2 Cu2 Cl2 3_766 . 103.03(8) ?
N2 Cu2 N12 3_766 2_656 133.66(10) ?
N12 Cu2 Cu1 2_656 . 128.59(7) ?
N12 Cu2 Cl1 2_656 . 100.57(8) ?
N12 Cu2 Cl2 2_656 . 108.53(8) ?
Cu2 Cl1 Cu1 . . 75.70(3) ?
Cu1 Cl2 Cu2 . . 75.11(3) ?
C1 N1 Cu1 . . 123.63(19) ?
C1 N1 C4 . . 117.4(2) ?
C4 N1 Cu1 . . 118.4(2) ?
N1 C1 C2 . . 121.4(3) ?
N1 C1 C5 . . 117.9(3) ?
C2 C1 C5 . . 120.7(3) ?
C1 C2 C6 . . 120.7(3) ?
N2 C2 C1 . . 120.6(3) ?
N2 C2 C6 . . 118.6(3) ?
C2 N2 Cu2 . 3_766 122.3(2) ?
C2 N2 C3 . . 117.4(2) ?
C3 N2 Cu2 . 3_766 119.17(19) ?
N2 C3 H3 . . 119.0 ?
N2 C3 C4 . . 121.9(3) ?
C4 C3 H3 . . 119.0 ?
N1 C4 C3 . . 121.2(3) ?
N1 C4 H4 . . 119.4 ?
C3 C4 H4 . . 119.4 ?
C1 C5 H5A . . 109.5 ?
C1 C5 H5B . . 109.5 ?
C1 C5 H5C . . 109.5 ?
C1 C5 H5D . . 109.5 ?
C1 C5 H5E . . 109.5 ?
C1 C5 H5F . . 109.5 ?
H5A C5 H5B . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5A C5 H5D . . 141.1 ?
H5A C5 H5E . . 56.3 ?
H5A C5 H5F . . 56.3 ?
H5B C5 H5C . . 109.5 ?
H5B C5 H5D . . 56.3 ?
H5B C5 H5E . . 141.1 ?
H5B C5 H5F . . 56.3 ?
H5C C5 H5D . . 56.3 ?
H5C C5 H5E . . 56.3 ?
H5C C5 H5F . . 141.1 ?
H5D C5 H5E . . 109.5 ?
H5D C5 H5F . . 109.5 ?
H5E C5 H5F . . 109.5 ?
C2 C6 H6A . . 109.5 ?
C2 C6 H6B . . 109.5 ?
C2 C6 H6C . . 109.5 ?
C2 C6 H6D . . 109.5 ?
C2 C6 H6E . . 109.5 ?
C2 C6 H6F . . 109.5 ?
H6A C6 H6B . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6A C6 H6D . . 141.1 ?
H6A C6 H6E . . 56.3 ?
H6A C6 H6F . . 56.3 ?
H6B C6 H6C . . 109.5 ?
H6B C6 H6D . . 56.3 ?
H6B C6 H6E . . 141.1 ?
H6B C6 H6F . . 56.3 ?
H6C C6 H6D . . 56.3 ?
H6C C6 H6E . . 56.3 ?
H6C C6 H6F . . 141.1 ?
H6D C6 H6E . . 109.5 ?
H6D C6 H6F . . 109.5 ?
H6E C6 H6F . . 109.5 ?
C11 N11 Cu1 . . 123.18(19) ?
C11 N11 C14 . . 117.1(2) ?
C14 N11 Cu1 . . 116.86(19) ?
N11 C11 C12 . . 120.9(3) ?
N11 C11 C15 . . 118.3(3) ?
C12 C11 C15 . . 120.8(3) ?
C11 C12 C16 . . 121.1(3) ?
N12 C12 C11 . . 121.4(3) ?
N12 C12 C16 . . 117.4(3) ?
C12 N12 Cu2 . 2_646 125.1(2) ?
C12 N12 C13 . . 117.1(2) ?
C13 N12 Cu2 . 2_646 117.7(2) ?
N12 C13 H13 . . 119.1 ?
N12 C13 C14 . . 121.7(3) ?
C14 C13 H13 . . 119.1 ?
N11 C14 C13 . . 121.7(3) ?
N11 C14 H14 . . 119.2 ?
C13 C14 H14 . . 119.2 ?
C11 C15 H15A . . 109.5 ?
C11 C15 H15B . . 109.5 ?
C11 C15 H15C . . 109.5 ?
C11 C15 H15D . . 109.5 ?
C11 C15 H15E . . 109.5 ?
C11 C15 H15F . . 109.5 ?
H15A C15 H15B . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15A C15 H15D . . 141.1 ?
H15A C15 H15E . . 56.3 ?
H15A C15 H15F . . 56.3 ?
H15B C15 H15C . . 109.5 ?
H15B C15 H15D . . 56.3 ?
H15B C15 H15E . . 141.1 ?
H15B C15 H15F . . 56.3 ?
H15C C15 H15D . . 56.3 ?
H15C C15 H15E . . 56.3 ?
H15C C15 H15F . . 141.1 ?
H15D C15 H15E . . 109.5 ?
H15D C15 H15F . . 109.5 ?
H15E C15 H15F . . 109.5 ?
C12 C16 H16A . . 109.5 ?
C12 C16 H16B . . 109.5 ?
C12 C16 H16C . . 109.5 ?
C12 C16 H16D . . 109.5 ?
C12 C16 H16E . . 109.5 ?
C12 C16 H16F . . 109.5 ?
H16A C16 H16B . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16A C16 H16D . . 141.1 ?
H16A C16 H16E . . 56.3 ?
H16A C16 H16F . . 56.3 ?
H16B C16 H16C . . 109.5 ?
H16B C16 H16D . . 56.3 ?
H16B C16 H16E . . 141.1 ?
H16B C16 H16F . . 56.3 ?
H16C C16 H16D . . 56.3 ?
H16C C16 H16E . . 56.3 ?
H16C C16 H16F . . 141.1 ?
H16D C16 H16E . . 109.5 ?
H16D C16 H16F . . 109.5 ?
H16E C16 H16F . . 109.5 ?
C21 O1 H1 . . 112.5 ?
O1 C21 H21A . . 109.2 ?
O1 C21 H21B . . 109.2 ?
O1 C21 C22 . . 112.2(12) ?
H21A C21 H21B . . 107.9 ?
C22 C21 H21A . . 109.2 ?
C22 C21 H21B . . 109.2 ?
C21 C22 H22A . . 109.5 ?
C21 C22 H22B . . 109.5 ?
C21 C22 H22C . . 109.5 ?
H22A C22 H22B . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
C21' O1' H1' . . 109.4 ?
O1' C21' H21C . . 107.8 ?
O1' C21' H21D . . 107.8 ?
O1' C21' C22' . . 117.9(16) ?
H21C C21' H21D . . 107.2 ?
C22' C21' H21C . . 107.8 ?
C22' C21' H21D . . 107.8 ?
C21' C22' H22D . . 109.5 ?
C21' C22' H22E . . 109.5 ?
C21' C22' H22F . . 109.5 ?
H22D C22' H22E . . 109.5 ?
H22D C22' H22F . . 109.5 ?
H22E C22' H22F . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 Cu2 . 2.9516(5) y
Cu1 Cl1 . 2.4055(8) y
Cu1 Cl2 . 2.3768(8) y
Cu1 N1 . 2.063(2) y
Cu1 N11 . 2.061(2) y
Cu2 Cl1 . 2.4047(8) y
Cu2 Cl2 . 2.4641(9) y
Cu2 N2 3_766 2.026(2) y
Cu2 N12 2_656 2.031(2) y
N1 C1 . 1.334(4) ?
N1 C4 . 1.356(4) ?
C1 C2 . 1.412(4) ?
C1 C5 . 1.495(4) ?
C2 N2 . 1.344(4) ?
C2 C6 . 1.496(4) ?
N2 C3 . 1.349(4) ?
C3 H3 . 0.9500 ?
C3 C4 . 1.377(4) ?
C4 H4 . 0.9500 ?
C5 H5A . 0.9800 ?
C5 H5B . 0.9800 ?
C5 H5C . 0.9800 ?
C5 H5D . 0.9800 ?
C5 H5E . 0.9800 ?
C5 H5F . 0.9800 ?
C6 H6A . 0.9800 ?
C6 H6B . 0.9800 ?
C6 H6C . 0.9800 ?
C6 H6D . 0.9800 ?
C6 H6E . 0.9800 ?
C6 H6F . 0.9800 ?
N11 C11 . 1.343(4) ?
N11 C14 . 1.353(4) ?
C11 C12 . 1.407(4) ?
C11 C15 . 1.494(4) ?
C12 N12 . 1.338(4) ?
C12 C16 . 1.496(4) ?
N12 C13 . 1.351(4) ?
C13 H13 . 0.9500 ?
C13 C14 . 1.373(4) ?
C14 H14 . 0.9500 ?
C15 H15A . 0.9800 ?
C15 H15B . 0.9800 ?
C15 H15C . 0.9800 ?
C15 H15D . 0.9800 ?
C15 H15E . 0.9800 ?
C15 H15F . 0.9800 ?
C16 H16A . 0.9800 ?
C16 H16B . 0.9800 ?
C16 H16C . 0.9800 ?
C16 H16D . 0.9800 ?
C16 H16E . 0.9800 ?
C16 H16F . 0.9800 ?
O1 H1 . 0.8792 ?
O1 C21 . 1.408(13) ?
C21 H21A . 0.9900 ?
C21 H21B . 0.9900 ?
C21 C22 . 1.508(11) ?
C22 H22A . 0.9800 ?
C22 H22B . 0.9800 ?
C22 H22C . 0.9800 ?
O1' H1' . 0.8401 ?
O1' C21' . 1.396(18) ?
C21' H21C . 0.9900 ?
C21' H21D . 0.9900 ?
C21' C22' . 1.512(14) ?
C22' H22D . 0.9800 ?
C22' H22E . 0.9800 ?
C22' H22F . 0.9800 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C3 H3 Cl2 3_766 0.95 2.79 3.463(3) 128.1
C4 H4 Cl1 . 0.95 2.77 3.444(3) 128.4
C4 H4 Cl1 3_666 0.95 2.81 3.513(3) 131.5
C5 H5B Cl1 1_655 0.98 2.83 3.609(3) 136.9
C6 H6C Cl1 1_655 0.98 2.98 3.653(3) 126.9
C13 H13 Cl1 2_646 0.95 2.75 3.395(3) 126.2
C15 H15A Cl2 . 0.98 2.85 3.805(4) 166.0
C15 H15B O1' 3_667 0.98 2.51 3.114(10) 119.7
C15 H15E Cl1 . 0.98 2.74 3.606(4) 148.0
C16 H16B O1 . 0.98 2.53 3.372(11) 143.9
C16 H16D O1' . 0.98 2.41 3.275(10) 147.4
O1 H1 Cl2 1_455 0.88 2.36 3.158(7) 150.6
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Cu1 N1 C1 C2 . . . . -169.2(2) ?
Cu1 N1 C1 C5 . . . . 10.7(4) ?
Cu1 N1 C4 C3 . . . . 169.7(2) ?
Cu1 N11 C11 C12 . . . . 156.2(2) ?
Cu1 N11 C11 C15 . . . . -22.1(4) ?
Cu1 N11 C14 C13 . . . . -159.5(3) ?
Cu2 N2 C3 C4 3_766 . . . -165.5(2) ?
Cu2 N12 C13 C14 2_646 . . . 172.4(3) ?
N1 C1 C2 N2 . . . . 0.2(4) ?
N1 C1 C2 C6 . . . . -179.0(3) ?
C1 N1 C4 C3 . . . . -2.2(4) ?
C1 C2 N2 Cu2 . . . 3_766 165.1(2) ?
C1 C2 N2 C3 . . . . -2.7(4) ?
C2 N2 C3 C4 . . . . 2.7(4) ?
N2 C3 C4 N1 . . . . -0.2(4) ?
C4 N1 C1 C2 . . . . 2.2(4) ?
C4 N1 C1 C5 . . . . -177.8(2) ?
C5 C1 C2 N2 . . . . -179.7(3) ?
C5 C1 C2 C6 . . . . 1.0(4) ?
C6 C2 N2 Cu2 . . . 3_766 -15.6(4) ?
C6 C2 N2 C3 . . . . 176.6(3) ?
N11 C11 C12 N12 . . . . 2.2(5) ?
N11 C11 C12 C16 . . . . -176.7(3) ?
C11 N11 C14 C13 . . . . 2.0(5) ?
C11 C12 N12 Cu2 . . . 2_646 -174.2(2) ?
C11 C12 N12 C13 . . . . 1.8(4) ?
C12 N12 C13 C14 . . . . -3.9(5) ?
N12 C13 C14 N11 . . . . 2.1(5) ?
C14 N11 C11 C12 . . . . -4.1(4) ?
C14 N11 C11 C15 . . . . 177.7(3) ?
C15 C11 C12 N12 . . . . -179.5(3) ?
C15 C11 C12 C16 . . . . 1.5(5) ?
C16 C12 N12 Cu2 . . . 2_646 4.7(4) ?
C16 C12 N12 C13 . . . . -179.2(3) ?