#------------------------------------------------------------------------------
#$Date: 2026-09-30 23:18:29 +0200 (Wed, 30 Sep 2026) $
#$Revision: 306927 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/35/2023576.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_2023576
loop_
_publ_author_name
'N\"ather, Christian'
_publ_section_title
;
Synthesis, crystal structure and thermal properties of
catena-poly[[[bis(2,3-dimethylpyrazine-\kN 1)cadmium(II)]-di-\m-chlorido]
monohydrate]
;
_journal_coeditor_code HB8257
_journal_issue 10
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first 1230
_journal_page_last 1234
_journal_paper_doi 10.1107/S2056989026009941
_journal_volume 82
_journal_year 2026
_chemical_formula_iupac '[Cd Cl2 (C6 H8 N2)2], H2 O'
_chemical_formula_moiety 'C12 H16 Cd Cl2 N4, H2 O'
_chemical_formula_sum 'C12 H18 Cd Cl2 N4 O'
_chemical_formula_weight 417.60
_chemical_name_systematic
'catena-Poly[[[bis(2,3-dimethylpyrazine-\kN^1^)cadmium(II)]-di-\m-chlorido] monohydrate]'
_space_group_crystal_system monoclinic
_space_group_IT_number 15
_space_group_name_Hall '-C 2yc'
_space_group_name_H-M_alt 'C 1 2/c 1'
_atom_sites_solution_hydrogens mixed
_audit_creation_method SHELXL-2016/6
_cell_angle_alpha 90
_cell_angle_beta 121.538(3)
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 30.6316(15)
_cell_length_b 7.4391(3)
_cell_length_c 16.3857(8)
_cell_measurement_reflns_used 22970
_cell_measurement_temperature 170(2)
_cell_measurement_theta_max 28.9
_cell_measurement_theta_min 1.46
_cell_volume 3182.3(3)
_computing_cell_refinement
;
X-AREA (Stoe, 2002)
;
_computing_data_collection
;
X-AREA (Stoe, 2002)
;
_computing_data_reduction
;
X-AREA (Stoe, 2002)
;
_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(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type IPDS-2
_diffrn_measurement_method 'Omega scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.1114
_diffrn_reflns_av_unetI/netI 0.0501
_diffrn_reflns_limit_h_max 40
_diffrn_reflns_limit_h_min -40
_diffrn_reflns_limit_k_max 9
_diffrn_reflns_limit_k_min -8
_diffrn_reflns_limit_l_max 21
_diffrn_reflns_limit_l_min -21
_diffrn_reflns_number 24424
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 28.004
_diffrn_reflns_theta_min 1.560
_exptl_absorpt_coefficient_mu 1.708
_exptl_absorpt_correction_T_max 0.8118
_exptl_absorpt_correction_T_min 0.7187
_exptl_absorpt_correction_type numerical
_exptl_absorpt_process_details
;
(X-Red and X-Shape; Stoe, 2002)
;
_exptl_crystal_colour colorless
_exptl_crystal_density_diffrn 1.743
_exptl_crystal_description block
_exptl_crystal_F_000 1664
_exptl_crystal_size_max 0.14
_exptl_crystal_size_mid 0.12
_exptl_crystal_size_min 0.09
_refine_diff_density_max 1.025
_refine_diff_density_min -1.757
_refine_ls_extinction_coef 0.00097(15)
_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 1.027
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 195
_refine_ls_number_reflns 3836
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.027
_refine_ls_R_factor_all 0.0628
_refine_ls_R_factor_gt 0.0469
_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^)+(0.0824P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1305
_refine_ls_wR_factor_ref 0.1433
_reflns_number_gt 2792
_reflns_number_total 3836
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file hb8257.cif
_cod_data_source_block I
_cod_original_sg_symbol_H-M 'C 2/c'
_cod_database_code 2023576
_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
;
-2 0 0 7103.50 42.83 0
2 0 0 7404.63 43.40 0
-2 0 0 8561.76 48.61 0
4 0 0 1053.84 12.70 0
-4 0 0 1066.39 12.95 0
4 0 0 1243.85 14.21 0
-4 0 0 1216.60 14.24 0
-6 0 0 4370.74 19.66 0
-6 0 0 4886.29 21.84 0
6 0 0 4416.05 19.48 0
-8 0 0 627.13 7.74 0
8 0 0 679.80 7.74 0
-8 0 0 746.46 8.98 0
8 0 0 830.87 8.67 0
-10 0 0 456.78 6.09 0
10 0 0 470.65 5.94 0
10 0 0 524.52 6.44 0
-10 0 0 456.63 6.66 0
12 0 0 591.01 5.94 0
-12 0 0 587.50 6.02 0
12 0 0 676.21 6.53 0
-12 0 0 576.78 6.84 0
14 0 0 856.67 6.97 0
-14 0 0 583.51 7.03 0
-14 0 0 686.18 6.16 0
14 0 0 730.31 6.11 0
16 0 0 137.99 3.79 0
-16 0 0 78.56 3.69 0
16 0 0 119.02 3.36 0
-16 0 0 114.74 3.59 0
-18 0 0 380.98 4.63 0
18 0 0 388.29 5.04 0
-18 0 0 348.57 5.01 0
18 0 0 389.92 4.64 0
20 0 0 623.72 5.35 0
20 0 0 560.69 6.29 0
-20 0 0 379.40 5.97 0
-20 0 0 530.24 5.47 0
22 0 0 852.00 5.84 0
-22 0 0 538.77 6.04 0
-22 0 0 825.69 5.95 0
22 0 0 651.63 6.62 0
-24 0 0 900.42 6.33 0
-24 0 0 495.54 6.70 0
24 0 0 645.26 6.95 0
24 0 0 965.48 6.18 0
-26 0 0 394.36 5.80 0
26 0 0 460.46 6.07 0
26 0 0 649.92 5.60 0
-26 0 0 437.12 5.36 0
28 0 0 392.89 4.89 0
28 0 0 371.69 5.59 0
-28 0 0 316.35 4.82 0
-28 0 0 369.73 5.57 0
-30 0 0 226.15 4.72 0
30 0 0 259.96 4.61 0
30 0 0 206.23 4.68 0
-30 0 0 153.26 4.59 0
32 0 0 169.98 4.50 0
-32 0 0 120.24 4.44 0
32 0 0 191.46 4.85 0
-32 0 0 191.46 4.93 0
-34 0 0 45.92 3.93 0
34 0 0 65.37 3.88 0
-34 0 0 24.20 3.89 0
34 0 0 63.22 4.05 0
-1 -1 0 2.77 6.28 0
1 1 0 2.41 5.78 0
-1 -1 0 2.12 8.97 0
1 1 0 2.89 8.39 0
-1 1 0 5.29 7.76 0
1 -1 0 3.92 8.22 0
3 1 0 15.99 6.09 0
3 -1 0 19.98 5.52 0
-3 -1 0 18.70 7.50 0
-3 1 0 19.87 5.60 0
-3 -1 0 19.00 7.46 0
3 -1 0 19.08 6.18 0
-3 1 0 22.40 6.29 0
3 1 0 20.72 7.79 0
5 1 0 12.10 5.58 0
5 -1 0 13.02 4.98 0
-5 -1 0 13.21 5.37 0
-5 1 0 13.22 5.20 0
-5 1 0 13.21 4.77 0
5 -1 0 10.18 4.64 0
-5 -1 0 10.75 5.34 0
5 1 0 9.52 5.21 0
7 1 0 97.11 4.79 0
-7 -1 0 92.42 4.91 0
-7 1 0 109.81 4.87 0
7 -1 0 124.29 5.23 0
7 -1 0 113.08 4.83 0
7 1 0 124.81 6.26 0
-7 1 0 120.28 5.31 0
-7 -1 0 117.30 5.38 0
9 1 0 44.82 4.97 0
-9 -1 0 37.75 3.86 0
-9 -1 0 42.55 4.05 0
9 -1 0 45.02 4.20 0
-9 1 0 43.31 4.07 0
-9 1 0 41.46 4.29 0
9 1 0 42.47 3.72 0
9 -1 0 43.98 3.91 0
-11 1 0 42.55 3.67 0
-11 1 0 38.46 3.98 0
11 1 0 46.79 3.68 0
11 -1 0 42.92 3.54 0
11 1 0 42.84 3.45 0
-11 -1 0 41.56 3.75 0
11 -1 0 46.53 3.88 0
-11 -1 0 40.73 3.53 0
-13 -1 0 4.17 3.14 0
13 -1 0 6.17 3.09 0
-13 1 0 1.13 3.26 0
-13 1 0 5.69 3.05 0
13 1 0 1.61 2.89 0
-13 -1 0 3.74 3.10 0
13 1 0 4.55 3.19 0
13 -1 0 3.19 3.21 0
15 -1 0 1.23 2.82 0
-15 -1 0 1.39 3.03 0
-15 1 0 2.08 3.05 0
-15 -1 0 3.97 2.97 0
15 1 0 3.86 2.81 0
-15 1 0 4.86 2.78 0
15 1 0 3.89 2.88 0
15 -1 0 3.28 3.02 0
-17 1 0 1.50 3.01 0
17 1 0 5.57 2.78 0
-17 1 0 2.59 2.86 0
-17 -1 0 2.05 2.72 0
17 -1 0 4.38 2.91 0
-17 -1 0 1.50 2.79 0
17 1 0 5.92 3.34 0
17 -1 0 5.13 2.85 0
19 1 0 25.87 3.24 0
-19 -1 0 18.44 3.14 0
-19 1 0 29.29 2.94 0
-19 1 0 20.77 3.26 0
19 1 0 32.47 2.95 0
19 -1 0 30.23 3.19 0
19 -1 0 32.44 2.92 0
-19 -1 0 23.89 3.07 0
21 -1 0 -1.95 2.72 0
21 1 0 0.30 2.87 0
-21 -1 0 1.96 2.90 0
-21 -1 0 -0.63 2.87 0
21 1 0 -0.47 2.81 0
-21 1 0 4.33 2.68 0
21 -1 0 1.39 2.70 0
-21 1 0 -0.42 2.80 0
23 -1 0 -4.44 3.05 0
-23 1 0 7.31 2.87 0
-23 -1 0 3.76 2.63 0
23 1 0 -0.77 2.77 0
23 -1 0 5.11 2.74 0
23 1 0 1.39 2.64 0
-23 1 0 5.17 3.00 0
-23 -1 0 3.11 2.81 0
-25 -1 0 2.97 2.89 0
25 -1 0 6.11 2.92 0
25 -1 0 3.93 2.83 0
25 1 0 0.11 2.82 0
-25 1 0 1.52 2.97 0
-25 -1 0 2.27 2.84 0
-25 1 0 6.74 2.92 0
25 1 0 6.17 2.75 0
-27 -1 0 1.66 2.85 0
-27 -1 0 0.63 2.98 0
27 -1 0 3.95 2.91 0
27 -1 0 3.29 2.95 0
27 1 0 0.24 2.86 0
-27 1 0 1.83 3.06 0
-27 1 0 -4.56 2.99 0
27 1 0 -1.50 2.80 0
29 1 0 1.39 3.09 0
-29 -1 0 1.75 2.94 0
29 -1 0 1.63 3.00 0
29 -1 0 0.29 2.93 0
-29 1 0 1.64 2.20 0
29 1 0 -1.43 2.77 0
-29 -1 0 3.49 3.12 0
-29 1 0 -0.07 3.00 0
-31 -1 0 3.84 3.28 0
31 1 0 1.49 3.23 0
-31 1 0 1.85 3.30 0
-31 1 0 -0.91 3.16 0
31 -1 0 -3.64 3.04 0
31 1 0 5.34 3.20 0
-31 -1 0 4.70 3.32 0
31 -1 0 1.03 3.23 0
33 -1 0 5.61 3.29 0
-33 -1 0 4.21 3.27 0
33 1 0 1.19 3.23 0
33 1 0 6.29 3.22 0
-33 -1 0 5.26 3.27 0
-33 1 0 3.42 3.35 0
33 -1 0 3.86 3.28 0
-33 1 0 -0.95 3.34 0
2 2 0 558.21 8.37 0
-2 -2 0 678.21 9.67 0
2 -2 0 658.55 9.70 0
2 2 0 423.90 10.67 0
-2 -2 0 531.78 12.14 0
-2 2 0 668.56 10.43 0
-4 -2 0 112.14 5.95 0
-4 -2 0 85.15 6.81 0
-4 2 0 113.24 5.64 0
4 -2 0 115.31 5.10 0
4 2 0 107.77 7.26 0
-4 2 0 104.62 4.54 0
4 2 0 82.49 5.06 0
-6 -2 0 1383.57 13.29 0
-6 -2 0 1229.98 10.24 0
6 2 0 1313.97 10.55 0
-6 2 0 1519.34 10.92 0
6 -2 0 1390.31 9.31 0
6 2 0 1522.86 14.13 0
6 -2 0 1516.22 10.44 0
-6 2 0 1386.41 9.46 0
8 -2 0 2068.59 10.35 0
-8 -2 0 2096.33 13.99 0
8 2 0 2254.82 14.63 0
8 2 0 1558.86 10.52 0
8 -2 0 2287.86 11.63 0
-8 2 0 2068.24 12.05 0
-8 2 0 2019.83 10.48 0
-8 -2 0 1793.85 11.28 0
10 2 0 2999.53 15.09 0
-10 -2 0 2470.70 12.05 0
10 -2 0 2971.88 12.35 0
-10 2 0 2636.91 11.20 0
10 2 0 2559.76 12.21 0
-10 -2 0 2276.64 13.57 0
10 -2 0 2672.20 11.01 0
-10 2 0 2494.38 13.05 0
-12 -2 0 4557.38 16.78 0
-12 2 0 4001.53 13.50 0
12 2 0 4877.89 17.63 0
-12 2 0 3935.20 15.85 0
12 2 0 4322.24 14.67 0
12 -2 0 4396.60 13.23 0
-12 -2 0 3699.18 13.69 0
12 -2 0 4761.46 15.09 0
14 -2 0 3734.30 13.05 0
-14 -2 0 3385.11 12.45 0
-14 2 0 2557.49 13.11 0
14 2 0 3796.23 14.76 0
14 2 0 3492.75 12.60 0
-14 -2 0 3168.72 15.23 0
-14 2 0 3143.39 11.54 0
14 -2 0 3595.00 11.45 0
-16 -2 0 1447.19 8.14 0
16 2 0 2014.45 9.50 0
16 -2 0 1955.57 8.56 0
-16 -2 0 1499.54 10.98 0
-16 2 0 1914.61 8.61 0
-16 2 0 1526.03 10.22 0
16 2 0 1968.64 10.68 0
16 -2 0 2002.79 9.84 0
18 2 0 1081.59 8.08 0
-18 2 0 709.81 7.72 0
-18 -2 0 1111.42 6.88 0
18 -2 0 1002.14 7.37 0
-18 2 0 1085.02 6.66 0
18 2 0 1158.39 6.94 0
18 -2 0 1111.94 6.77 0
-18 -2 0 691.78 8.05 0
-20 2 0 509.26 5.18 0
20 2 0 626.68 5.71 0
-20 -2 0 554.70 5.98 0
20 -2 0 480.25 5.69 0
-20 2 0 405.13 5.27 0
-20 -2 0 628.29 5.84 0
20 -2 0 618.48 5.05 0
20 2 0 474.80 6.29 0
-22 -2 0 388.96 4.69 0
22 2 0 278.72 5.40 0
-22 2 0 342.66 4.70 0
22 2 0 425.33 5.25 0
22 -2 0 283.45 4.90 0
-22 -2 0 242.28 4.85 0
22 -2 0 371.29 4.70 0
-22 2 0 244.32 4.69 0
-24 2 0 132.44 3.60 0
24 2 0 108.19 3.64 0
24 -2 0 100.99 3.59 0
24 2 0 155.37 3.62 0
24 -2 0 146.37 3.54 0
-24 -2 0 92.75 3.79 0
-24 -2 0 134.95 3.69 0
-24 2 0 88.28 3.59 0
26 -2 0 50.97 3.00 0
-26 2 0 40.66 3.12 0
-26 2 0 31.91 3.27 0
26 -2 0 39.31 3.25 0
-26 -2 0 31.08 3.21 0
-26 -2 0 48.21 3.39 0
26 2 0 57.77 3.29 0
26 2 0 41.51 3.31 0
28 -2 0 25.86 3.18 0
28 2 0 20.66 3.13 0
-28 2 0 20.73 3.22 0
-28 -2 0 21.68 3.35 0
-28 -2 0 17.00 3.35 0
-28 2 0 13.26 3.27 0
28 2 0 22.59 3.27 0
28 -2 0 34.45 3.11 0
30 -2 0 22.82 3.33 0
-30 -2 0 25.52 3.40 0
-30 2 0 37.54 3.30 0
30 -2 0 30.96 3.31 0
30 2 0 33.73 3.31 0
-30 -2 0 32.96 3.52 0
-30 2 0 7.80 3.46 0
30 2 0 20.44 3.33 0
32 2 0 47.44 4.47 0
32 -2 0 43.68 3.70 0
32 2 0 38.42 3.88 0
-32 2 0 44.50 3.69 0
-32 -2 0 35.55 3.85 0
32 -2 0 43.78 3.81 0
-32 2 0 32.01 3.76 0
-32 -2 0 35.11 3.83 0
1 3 0 3.41 4.56 0
-1 3 0 3.04 4.08 0
-1 3 0 2.73 4.04 0
1 3 0 4.07 2.88 0
1 3 0 4.14 4.21 0
-3 3 0 -1.61 2.91 0
-3 -3 0 0.04 3.10 0
3 3 0 -0.20 3.66 0
-3 3 0 -0.64 3.07 0
-3 -3 0 0.68 4.49 0
3 3 0 -0.42 4.03 0
5 3 0 3.32 4.22 0
5 3 0 1.45 3.04 0
5 -3 0 3.10 3.18 0
-5 -3 0 1.92 3.63 0
-5 3 0 2.90 3.76 0
-5 -3 0 1.72 4.14 0
-5 3 0 3.22 3.02 0
7 3 0 3.62 3.17 0
-7 -3 0 6.04 3.15 0
-7 3 0 7.14 3.02 0
-7 3 0 5.07 3.19 0
7 -3 0 5.82 3.29 0
-7 -3 0 3.56 3.45 0
7 3 0 6.38 4.20 0
-9 -3 0 61.15 4.10 0
9 3 0 64.53 4.07 0
9 3 0 70.46 4.46 0
-9 3 0 62.42 3.30 0
-9 -3 0 57.91 3.46 0
9 -3 0 70.92 3.59 0
-9 3 0 60.54 3.63 0
11 3 0 23.03 2.98 0
11 -3 0 25.10 2.79 0
-11 -3 0 25.36 3.55 0
-11 3 0 20.67 3.34 0
-11 3 0 21.38 2.89 0
-11 -3 0 23.32 3.50 0
11 3 0 24.20 3.81 0
11 -3 0 25.33 3.22 0
13 3 0 8.69 2.85 0
-13 3 0 9.66 2.92 0
-13 -3 0 7.67 3.53 0
-13 3 0 8.61 3.08 0
-13 -3 0 11.49 2.82 0
13 -3 0 15.40 3.03 0
13 3 0 11.86 3.66 0
13 -3 0 9.95 2.81 0
-15 -3 0 0.15 2.91 0
-15 3 0 0.92 3.00 0
-15 3 0 1.75 2.79 0
15 -3 0 -1.90 2.89 0
15 3 0 -0.11 2.96 0
-15 -3 0 -0.04 2.86 0
15 -3 0 -2.49 2.99 0
15 3 0 0.00 3.30 0
17 -3 0 23.18 2.92 0
-17 -3 0 20.03 2.94 0
17 3 0 21.38 2.80 0
-17 -3 0 18.66 3.67 0
17 -3 0 18.00 3.10 0
-17 3 0 16.04 3.17 0
17 3 0 17.45 3.24 0
-17 3 0 17.48 2.90 0
-19 3 0 1.29 2.73 0
19 3 0 5.45 3.29 0
19 3 0 4.08 2.82 0
-19 3 0 4.65 2.96 0
19 -3 0 6.57 2.67 0
19 -3 0 3.03 2.83 0
-19 -3 0 0.34 3.47 0
-19 -3 0 1.11 3.46 0
21 -3 0 17.05 3.12 0
21 -3 0 15.72 2.90 0
-21 3 0 8.25 2.95 0
-21 -3 0 22.78 3.09 0
21 3 0 13.79 3.58 0
-21 3 0 16.23 3.16 0
21 3 0 24.32 2.85 0
-21 -3 0 11.58 3.01 0
23 3 0 4.65 2.78 0
-23 -3 0 10.17 2.90 0
23 -3 0 5.04 2.01 0
-23 3 0 1.38 3.01 0
23 3 0 4.05 2.79 0
-23 -3 0 1.99 2.90 0
23 -3 0 -2.46 2.69 0
-23 3 0 2.10 2.03 0
25 3 0 2.27 2.76 0
25 3 0 1.31 2.96 0
-25 3 0 0.83 2.85 0
25 -3 0 2.94 2.82 0
25 -3 0 0.75 2.91 0
-25 -3 0 1.14 2.96 0
-25 3 0 3.57 2.97 0
-25 -3 0 -0.85 2.94 0
-27 -3 0 1.25 3.08 0
27 3 0 -0.72 3.06 0
-27 3 0 -0.64 2.91 0
27 -3 0 -0.00 2.93 0
-27 3 0 -0.74 3.06 0
27 -3 0 2.87 2.96 0
27 3 0 3.00 3.00 0
-27 -3 0 4.54 3.81 0
29 3 0 -0.11 3.04 0
29 -3 0 1.35 3.17 0
-29 -3 0 -3.15 3.28 0
29 -3 0 -1.10 3.05 0
-29 3 0 4.22 3.03 0
29 3 0 0.61 3.21 0
-29 -3 0 -0.26 3.16 0
-29 3 0 4.29 3.22 0
31 -3 0 4.08 3.16 0
31 3 0 4.88 3.99 0
-31 3 0 3.64 3.14 0
31 -3 0 1.24 3.25 0
-31 -3 0 6.38 3.24 0
-31 3 0 3.09 3.33 0
31 3 0 6.82 3.49 0
-31 -3 0 3.36 3.43 0
-2 4 0 4685.20 18.91 0
2 4 0 5098.89 16.72 0
-2 4 0 4641.05 15.00 0
-4 4 0 1029.87 8.54 0
4 4 0 831.45 7.24 0
-4 -4 0 772.26 11.17 0
-4 -4 0 908.31 7.44 0
-4 4 0 994.49 7.24 0
-4 4 0 996.49 9.46 0
4 4 0 795.71 10.98 0
-6 -4 0 625.54 6.37 0
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-16 -4 19 10.51 4.35 0
-16 4 19 18.07 3.35 0
16 4 -19 11.20 3.35 0
14 4 -19 2.35 3.94 0
14 -4 -19 -0.11 2.37 0
-14 -4 19 0.63 4.09 0
-14 4 19 3.18 2.24 0
14 4 -19 3.05 3.27 0
12 4 -19 -2.40 3.35 0
12 -4 -19 4.45 3.39 0
-12 -4 19 5.33 3.40 0
-12 4 19 -0.36 3.40 0
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10 4 -19 6.40 4.06 0
10 -4 -19 4.69 3.46 0
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-10 4 19 4.30 3.32 0
10 4 -19 6.54 3.36 0
-32 0 20 9.21 3.63 0
-32 0 20 28.35 3.54 0
-32 0 20 28.30 3.71 0
32 0 -20 34.01 3.70 0
-30 0 20 122.68 4.65 0
30 0 -20 185.59 4.59 0
30 0 -20 174.25 4.88 0
-30 0 20 170.59 5.13 0
28 0 -20 235.19 5.20 0
28 0 -20 259.40 5.62 0
-28 0 20 268.36 5.32 0
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-26 0 20 373.56 5.80 0
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24 0 -20 607.64 5.64 0
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20 0 -20 297.69 4.63 0
20 0 -20 278.60 4.97 0
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18 0 -20 113.04 4.89 0
18 0 -20 109.26 3.97 0
-18 0 20 155.17 3.94 0
16 0 -20 181.25 4.74 0
16 0 -20 135.21 4.44 0
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14 0 -20 39.40 3.87 0
14 0 -20 30.38 3.63 0
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10 0 -20 7.73 3.49 0
8 0 -20 15.98 3.45 0
-8 0 20 26.41 2.86 0
8 0 -20 12.50 4.39 0
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-31 1 20 -1.14 3.34 0
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-27 1 20 2.60 3.11 0
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21 1 -20 0.48 3.86 0
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-19 1 20 4.04 3.17 0
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17 1 -20 4.26 3.09 0
17 -1 -20 2.28 3.20 0
17 -1 -20 2.17 3.98 0
-17 -1 20 0.44 3.83 0
-17 1 20 6.49 3.19 0
15 1 -20 4.65 3.96 0
15 1 -20 2.98 3.09 0
15 -1 -20 2.61 3.15 0
15 -1 -20 5.34 3.89 0
-15 -1 20 -0.18 3.11 0
-15 1 20 3.88 3.19 0
13 1 -20 3.05 3.33 0
13 1 -20 1.72 3.12 0
13 -1 -20 3.31 3.16 0
13 -1 -20 0.58 4.05 0
-13 -1 20 3.23 3.21 0
-13 1 20 -3.57 3.26 0
11 1 -20 0.54 3.12 0
11 -1 -20 2.69 4.16 0
11 -1 -20 -0.85 3.25 0
11 -1 -20 0.28 4.03 0
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-11 1 20 3.18 3.20 0
11 1 -20 -3.38 3.35 0
9 -1 -20 1.19 3.45 0
9 1 -20 -1.98 3.23 0
9 -1 -20 0.08 3.21 0
9 -1 -20 1.94 4.16 0
9 1 -20 0.38 3.92 0
-9 -1 20 4.16 3.34 0
-9 1 20 2.86 3.25 0
9 1 -20 2.14 3.41 0
7 -1 -20 0.49 4.37 0
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7 -1 -20 1.30 3.47 0
-7 -1 20 6.61 3.42 0
-7 1 20 1.67 3.39 0
7 1 -20 0.35 3.58 0
30 -2 -20 106.87 5.28 0
-30 2 20 63.83 4.14 0
30 2 -20 123.86 4.27 0
-30 -2 20 154.97 4.33 0
-30 2 20 68.42 5.50 0
-30 -2 20 122.70 4.64 0
-28 2 20 49.25 3.66 0
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28 2 -20 60.09 3.76 0
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-28 -2 20 71.96 3.75 0
-28 2 20 38.26 4.58 0
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-28 -2 20 53.59 3.78 0
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26 2 -20 25.48 3.56 0
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-26 2 20 20.82 4.38 0
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24 2 -20 58.68 4.30 0
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18 2 -20 55.43 3.78 0
18 -2 -20 48.03 3.63 0
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-12 2 20 227.08 4.77 0
12 2 -20 159.50 5.03 0
10 2 -20 113.62 4.68 0
10 -2 -20 122.41 4.63 0
10 -2 -20 148.26 7.75 0
10 -2 -20 126.94 7.56 0
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25 3 -20 0.91 3.40 0
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21 -3 -20 4.43 4.91 0
21 3 -20 -2.13 3.28 0
21 3 -20 -0.50 3.55 0
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-21 3 20 2.33 3.11 0
19 3 -20 3.43 3.25 0
19 -3 -20 1.04 4.86 0
19 3 -20 -0.86 3.41 0
19 -3 -20 4.05 3.30 0
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17 3 -20 -1.48 3.16 0
17 -3 -20 2.52 5.56 0
17 3 -20 3.14 3.25 0
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15 3 -20 4.11 4.00 0
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15 3 -20 2.71 3.30 0
15 -3 -20 4.77 3.37 0
15 -3 -20 2.97 5.82 0
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-15 3 20 5.42 3.28 0
13 3 -20 0.05 3.35 0
13 -3 -20 0.49 7.53 0
13 -3 -20 0.71 3.30 0
13 -3 -20 0.17 7.27 0
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24 0 -21 3.57 3.29 0
24 0 -21 0.90 3.40 0
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22 0 -21 -1.45 3.31 0
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18 0 -21 1.92 3.41 0
18 0 -21 1.37 3.26 0
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16 0 -21 0.24 3.40 0
16 0 -21 2.66 3.06 0
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14 0 -21 4.33 4.18 0
14 0 -21 3.60 3.21 0
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27 -1 -21 2.60 3.25 0
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-27 1 21 4.44 4.18 0
27 -1 -21 0.78 3.43 0
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25 1 -21 2.61 3.38 0
25 1 -21 2.77 3.33 0
25 -1 -21 7.32 3.42 0
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21 1 -21 1.75 3.25 0
21 1 -21 0.63 3.29 0
21 -1 -21 2.80 3.34 0
21 -1 -21 3.11 3.36 0
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19 1 -21 6.07 3.29 0
19 1 -21 8.27 3.35 0
19 -1 -21 5.34 3.29 0
19 -1 -21 3.72 4.22 0
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15 -1 -21 -1.25 3.33 0
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13 1 -21 4.13 3.33 0
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13 -1 -21 3.70 4.43 0
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22 -2 -21 1.88 4.35 0
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20 2 -21 8.68 3.35 0
20 -2 -21 3.84 3.38 0
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18 -2 -21 0.17 4.41 0
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16 2 -21 2.32 3.44 0
16 2 -21 2.40 3.27 0
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-16 -2 21 5.28 3.32 0
-16 2 21 8.66 3.38 0
;
_shelx_hkl_checksum 95535
_shelx_res_file
;
TITL CdCl2(2,3-dimethylpyrazine)2 * H2O at 170 K in C2/c
ab1.res
created by SHELXL-2016/6 at 13:02:06 on 24-Apr-2026
CELL 0.71073 30.6316 7.4391 16.3857 90 121.538 90
ZERR 8 0.0015 0.0003 0.0008 0 0.003 0
LATT 7
SYMM -X,+Y,0.5-Z
SFAC C H N O Cl Cd
UNIT 96 144 32 8 16 8
EQIV $1 1.5-X,1.5-Y,1-Z
EQIV $2 1-X,1+Y,0.5-Z
EQIV $3 +X,1-Y,0.5+Z
EQIV $4 1-X,+Y,0.5-Z
EQIV $5 +X,1+Y,+Z
EQIV $6 1.5-X,0.5+Y,1.5-Z
L.S. 10
PLAN 4
TEMP -103
HTAB C3 O1_$1
HTAB C4 Cl1
HTAB C4 Cl2_$2
HTAB C5 Cl1_$3
HTAB C5 Cl1_$4
HTAB C5 Cl2_$5
HTAB C13 Cl1_$3
HTAB C14 Cl1_$4
HTAB C14 Cl2
HTAB C15 Cl1
HTAB C15 Cl2_$4
HTAB O1 N12_$6
HTAB O1 N2
HTAB
fmap 2 53
acta
MORE -1
BOND $H
CONF
REM
REM
REM
WGHT 0.082400
EXTI 0.000966
FVAR 0.17695
CD1 6 0.500000 0.737314 0.250000 10.50000 0.04296 0.02960 =
0.03621 0.00000 0.02573 0.00000
CD2 6 0.500000 0.236517 0.250000 10.50000 0.04360 0.02989 =
0.03620 0.00000 0.02563 0.00000
CL1 5 0.537940 0.488380 0.195918 11.00000 0.04899 0.03247 =
0.04188 -0.00154 0.03150 -0.00103
CL2 5 0.464735 -0.011750 0.310173 11.00000 0.04840 0.03233 =
0.04168 -0.00132 0.03070 -0.00060
N1 3 0.584834 0.747694 0.402583 11.00000 0.04975 0.03350 =
0.03732 -0.00087 0.02842 0.00014
C1 1 0.595571 0.769511 0.492239 11.00000 0.04628 0.03415 =
0.03809 0.00319 0.02667 0.00162
C2 1 0.645916 0.804363 0.567185 11.00000 0.05287 0.05327 =
0.03575 0.00189 0.02451 0.00098
N2 3 0.684501 0.814859 0.551900 11.00000 0.04524 0.07198 =
0.03949 0.00030 0.01936 -0.00045
C3 1 0.672996 0.787715 0.461779 11.00000 0.04517 0.05429 =
0.04742 0.00226 0.02846 0.00220
AFIX 43
H3 2 0.699816 0.790312 0.448839 11.00000 -1.20000
AFIX 0
C4 1 0.624192 0.756558 0.388188 11.00000 0.04861 0.04380 =
0.03894 0.00204 0.02812 0.00223
AFIX 43
H4 2 0.617810 0.740743 0.325322 11.00000 -1.20000
AFIX 0
C5 1 0.553005 0.754013 0.511659 11.00000 0.05515 0.04554 =
0.03625 0.00275 0.03203 0.00212
AFIX 137
H5A 2 0.545233 0.873110 0.526423 11.00000 -1.50000
H5B 2 0.563519 0.673542 0.566231 11.00000 -1.50000
H5C 2 0.522444 0.705258 0.455015 11.00000 -1.50000
AFIX 0
C6 1 0.658825 0.831284 0.668570 11.00000 0.06587 0.09411 =
0.03576 -0.00483 0.02321 -0.00123
AFIX 137
H6A 2 0.660295 0.714319 0.697424 11.00000 -1.50000
H6B 2 0.632439 0.905913 0.668492 11.00000 -1.50000
H6C 2 0.692140 0.891136 0.705752 11.00000 -1.50000
AFIX 0
N11 3 0.577550 0.248912 0.414230 11.00000 0.04247 0.03554 =
0.03872 0.00269 0.02569 0.00178
C11 1 0.627125 0.270727 0.443499 11.00000 0.04573 0.03444 =
0.03644 0.00098 0.02253 0.00186
C12 1 0.663328 0.307681 0.540683 11.00000 0.04247 0.04993 =
0.04257 0.00047 0.02234 0.00395
N12 3 0.650359 0.316829 0.606248 11.00000 0.04907 0.06155 =
0.03812 -0.00100 0.02132 0.00366
C13 1 0.600889 0.288798 0.575555 11.00000 0.05441 0.05482 =
0.03699 -0.00012 0.02745 0.00323
AFIX 43
H13 2 0.590506 0.289731 0.620968 11.00000 -1.20000
AFIX 0
C14 1 0.564782 0.258899 0.481337 11.00000 0.04843 0.04506 =
0.04410 0.00196 0.03003 0.00367
AFIX 43
H14 2 0.529946 0.244861 0.462766 11.00000 -1.20000
AFIX 0
C15 1 0.643359 0.254455 0.372273 11.00000 0.04217 0.04548 =
0.04780 0.00072 0.02937 0.00131
AFIX 137
H15A 2 0.614010 0.217636 0.310243 11.00000 -1.50000
H15B 2 0.670571 0.164260 0.394365 11.00000 -1.50000
H15C 2 0.656145 0.370793 0.365481 11.00000 -1.50000
AFIX 0
C16 1 0.718821 0.336569 0.574460 11.00000 0.04524 0.08565 =
0.04948 -0.00510 0.02103 0.00039
AFIX 137
H16A 2 0.734999 0.408587 0.633216 11.00000 -1.50000
H16B 2 0.721521 0.399934 0.524842 11.00000 -1.50000
H16C 2 0.736137 0.220025 0.587352 11.00000 -1.50000
AFIX 0
O1 4 0.794435 0.879979 0.684243 11.00000 0.05684 0.16803 =
0.04643 0.00210 0.02815 -0.01671
H1A 2 0.806336 0.853446 0.752369 11.00000 0.12190
H1B 2 0.758564 0.864314 0.651324 11.00000 0.10831
HKLF 4
REM CdCl2(2,3-dimethylpyrazine)2 * H2O at 170 K in C2/c
REM R1 = 0.0469 for 2792 Fo > 4sig(Fo) and 0.0628 for all 3836 data
REM 195 parameters refined using 0 restraints
END
WGHT 0.0823 0.0000
REM Instructions for potential hydrogen bonds
HTAB C3 O1_$1
HTAB C4 Cl1
HTAB C4 Cl2_$2
HTAB C5 Cl1_$3
HTAB C5 Cl1_$4
HTAB C5 Cl2_$5
HTAB C13 Cl1_$3
HTAB C14 Cl1_$4
HTAB C14 Cl2
HTAB C15 Cl1
HTAB C15 Cl2_$4
HTAB O1 N12_$6
HTAB O1 N2
REM Highest difference peak 1.025, deepest hole -1.757, 1-sigma level 0.139
Q1 1 0.5184 0.8527 0.2217 11.00000 0.05 1.03
Q2 1 0.4809 0.3452 0.2818 11.00000 0.05 1.02
Q3 1 0.5185 0.1216 0.2199 11.00000 0.05 0.95
Q4 1 0.5185 0.6206 0.2206 11.00000 0.05 0.92
;
_shelx_res_checksum 88984
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Cd Cd1 0.500000 0.73731(5) 0.250000 0.03384(15) Uani d 1 . .
Cd Cd2 0.500000 0.23652(5) 0.250000 0.03428(15) Uani d 1 . .
Cl Cl1 0.53794(4) 0.48838(10) 0.19592(7) 0.0374(2) Uani d 1 . .
Cl Cl2 0.46474(4) -0.01175(10) 0.31017(7) 0.0374(2) Uani d 1 . .
N N1 0.58483(13) 0.7477(3) 0.4026(2) 0.0375(7) Uani d 1 . .
C C1 0.59557(14) 0.7695(4) 0.4922(2) 0.0373(7) Uani d 1 . .
C C2 0.64592(14) 0.8044(6) 0.5672(2) 0.0467(8) Uani d 1 . .
N N2 0.68450(12) 0.8149(5) 0.5519(2) 0.0536(8) Uani d 1 . .
C C3 0.67300(14) 0.7877(5) 0.4618(3) 0.0469(8) Uani d 1 . .
H H3 0.699816 0.790312 0.448839 0.056 Uiso calc 1 . .
C C4 0.62419(15) 0.7566(4) 0.3882(3) 0.0413(8) Uani d 1 . .
H H4 0.617810 0.740743 0.325322 0.050 Uiso calc 1 . .
C C5 0.55300(15) 0.7540(4) 0.5117(3) 0.0417(9) Uani d 1 . .
H H5A 0.545233 0.873110 0.526423 0.063 Uiso calc 1 . .
H H5B 0.563519 0.673542 0.566231 0.063 Uiso calc 1 . .
H H5C 0.522444 0.705258 0.455015 0.063 Uiso calc 1 . .
C C6 0.65882(17) 0.8313(7) 0.6686(3) 0.0669(12) Uani d 1 . .
H H6A 0.660295 0.714319 0.697424 0.100 Uiso calc 1 . .
H H6B 0.632439 0.905913 0.668492 0.100 Uiso calc 1 . .
H H6C 0.692140 0.891136 0.705752 0.100 Uiso calc 1 . .
N N11 0.57755(12) 0.2489(3) 0.4142(2) 0.0368(7) Uani d 1 . .
C C11 0.62713(14) 0.2707(4) 0.4435(2) 0.0384(8) Uani d 1 . .
C C12 0.66333(13) 0.3077(6) 0.5407(2) 0.0449(8) Uani d 1 . .
N N12 0.65036(12) 0.3168(5) 0.6062(2) 0.0503(7) Uani d 1 . .
C C13 0.60089(15) 0.2888(5) 0.5756(2) 0.0470(8) Uani d 1 . .
H H13 0.590506 0.289731 0.620968 0.056 Uiso calc 1 . .
C C14 0.56478(16) 0.2589(5) 0.4813(3) 0.0431(9) Uani d 1 . .
H H14 0.529946 0.244861 0.462766 0.052 Uiso calc 1 . .
C C15 0.64336(14) 0.2545(4) 0.3723(3) 0.0423(8) Uani d 1 . .
H H15A 0.614010 0.217636 0.310243 0.064 Uiso calc 1 . .
H H15B 0.670571 0.164260 0.394365 0.064 Uiso calc 1 . .
H H15C 0.656145 0.370793 0.365481 0.064 Uiso calc 1 . .
C C16 0.71882(14) 0.3366(7) 0.5745(3) 0.0619(11) Uani d 1 . .
H H16A 0.734999 0.408587 0.633216 0.093 Uiso calc 1 . .
H H16B 0.721521 0.399934 0.524842 0.093 Uiso calc 1 . .
H H16C 0.736137 0.220025 0.587352 0.093 Uiso calc 1 . .
O O1 0.79443(13) 0.8800(6) 0.6842(2) 0.0899(13) Uani d 1 . .
H H1A 0.806(2) 0.853(9) 0.752(5) 0.12(2) Uiso d 1 . .
H H1B 0.759(2) 0.864(8) 0.651(4) 0.108(19) Uiso d 1 . .
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
Cd1 0.0430(2) 0.0296(2) 0.0362(2) 0.000 0.02573(18) 0.000
Cd2 0.0436(3) 0.0299(2) 0.0362(2) 0.000 0.02563(19) 0.000
Cl1 0.0490(5) 0.0325(5) 0.0419(5) -0.0010(3) 0.0315(4) -0.0015(3)
Cl2 0.0484(5) 0.0323(5) 0.0417(5) -0.0006(3) 0.0307(4) -0.0013(3)
N1 0.0498(18) 0.0335(17) 0.0373(16) 0.0001(11) 0.0284(14) -0.0009(10)
C1 0.0463(19) 0.0342(19) 0.0381(17) 0.0016(13) 0.0267(16) 0.0032(12)
C2 0.053(2) 0.053(2) 0.0357(16) 0.0010(17) 0.0245(15) 0.0019(16)
N2 0.0452(16) 0.072(2) 0.0395(15) -0.0004(17) 0.0194(13) 0.0003(16)
C3 0.0452(19) 0.054(2) 0.0474(19) 0.0022(16) 0.0285(17) 0.0023(16)
C4 0.049(2) 0.044(2) 0.0389(18) 0.0022(13) 0.0281(17) 0.0020(13)
C5 0.055(2) 0.046(2) 0.0363(17) 0.0021(14) 0.0320(17) 0.0028(12)
C6 0.066(3) 0.094(4) 0.0358(18) -0.001(2) 0.0232(18) -0.005(2)
N11 0.0425(16) 0.0355(18) 0.0387(16) 0.0018(10) 0.0257(14) 0.0027(10)
C11 0.0457(19) 0.0344(19) 0.0364(17) 0.0019(13) 0.0225(15) 0.0010(12)
C12 0.0425(18) 0.050(2) 0.0426(17) 0.0039(16) 0.0223(15) 0.0005(16)
N12 0.0491(16) 0.062(2) 0.0381(15) 0.0037(15) 0.0213(13) -0.0010(15)
C13 0.054(2) 0.055(2) 0.0370(17) 0.0032(17) 0.0274(16) -0.0001(15)
C14 0.048(2) 0.045(2) 0.044(2) 0.0037(14) 0.0300(18) 0.0020(13)
C15 0.0422(19) 0.045(2) 0.048(2) 0.0013(13) 0.0294(18) 0.0007(13)
C16 0.045(2) 0.086(3) 0.049(2) 0.000(2) 0.0210(17) -0.005(2)
O1 0.0568(19) 0.168(4) 0.0464(16) -0.017(2) 0.0282(15) 0.002(2)
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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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
N1 Cd1 N1 . 2_655 176.45(11) y
N1 Cd1 Cl1 . 2_655 95.65(7) y
N1 Cd1 Cl1 2_655 2_655 86.91(7) ?
N1 Cd1 Cl1 . . 86.91(7) y
N1 Cd1 Cl1 2_655 . 95.65(7) ?
Cl1 Cd1 Cl1 2_655 . 88.14(4) y
N1 Cd1 Cl2 . 2_665 86.33(7) y
N1 Cd1 Cl2 2_655 2_665 91.11(7) y
Cl1 Cd1 Cl2 2_655 2_665 178.02(2) y
Cl1 Cd1 Cl2 . 2_665 91.95(3) y
N1 Cd1 Cl2 . 1_565 91.11(7) ?
N1 Cd1 Cl2 2_655 1_565 86.33(7) ?
Cl1 Cd1 Cl2 2_655 1_565 91.95(3) ?
Cl1 Cd1 Cl2 . 1_565 178.02(2) y
Cl2 Cd1 Cl2 2_665 1_565 88.03(4) y
N11 Cd2 N11 . 2_655 175.76(11) y
N11 Cd2 Cl2 . . 88.11(7) y
N11 Cd2 Cl2 2_655 . 94.93(7) y
N11 Cd2 Cl2 . 2_655 94.93(7) ?
N11 Cd2 Cl2 2_655 2_655 88.11(7) ?
Cl2 Cd2 Cl2 . 2_655 88.64(4) y
N11 Cd2 Cl1 . . 89.88(7) y
N11 Cd2 Cl1 2_655 . 87.06(7) y
Cl2 Cd2 Cl1 . . 177.93(2) y
Cl2 Cd2 Cl1 2_655 . 91.98(3) y
N11 Cd2 Cl1 . 2_655 87.06(7) ?
N11 Cd2 Cl1 2_655 2_655 89.87(7) ?
Cl2 Cd2 Cl1 . 2_655 91.98(3) ?
Cl2 Cd2 Cl1 2_655 2_655 177.93(2) y
Cl1 Cd2 Cl1 . 2_655 87.47(4) y
Cd1 Cl1 Cd2 . . 92.20(3) y
Cd2 Cl2 Cd1 . 1_545 91.66(3) y
C1 N1 C4 . . 117.3(3) ?
C1 N1 Cd1 . . 129.4(3) ?
C4 N1 Cd1 . . 112.7(2) ?
N1 C1 C2 . . 120.6(3) ?
N1 C1 C5 . . 118.8(3) ?
C2 C1 C5 . . 120.5(3) ?
N2 C2 C1 . . 121.5(3) ?
N2 C2 C6 . . 116.9(3) ?
C1 C2 C6 . . 121.6(3) ?
C2 N2 C3 . . 116.7(3) ?
N2 C3 C4 . . 122.3(3) ?
N2 C3 H3 . . 118.8 ?
C4 C3 H3 . . 118.8 ?
N1 C4 C3 . . 121.5(3) ?
N1 C4 H4 . . 119.3 ?
C3 C4 H4 . . 119.3 ?
C1 C5 H5A . . 109.5 ?
C1 C5 H5B . . 109.5 ?
H5A C5 H5B . . 109.5 ?
C1 C5 H5C . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
C2 C6 H6A . . 109.5 ?
C2 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
C2 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
C11 N11 C14 . . 117.3(3) ?
C11 N11 Cd2 . . 130.7(2) ?
C14 N11 Cd2 . . 111.3(3) ?
N11 C11 C12 . . 120.1(3) ?
N11 C11 C15 . . 119.2(3) ?
C12 C11 C15 . . 120.7(3) ?
N12 C12 C11 . . 122.1(3) ?
N12 C12 C16 . . 117.0(3) ?
C11 C12 C16 . . 120.9(3) ?
C12 N12 C13 . . 116.5(3) ?
N12 C13 C14 . . 122.5(3) ?
N12 C13 H13 . . 118.8 ?
C14 C13 H13 . . 118.8 ?
N11 C14 C13 . . 121.4(4) ?
N11 C14 H14 . . 119.3 ?
C13 C14 H14 . . 119.3 ?
C11 C15 H15A . . 109.5 ?
C11 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
C11 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
C12 C16 H16A . . 109.5 ?
C12 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C12 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
H1A O1 H1B . . 104(4) ?
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
Cd1 N1 . 2.493(3) y
Cd1 N1 2_655 2.493(3) ?
Cd1 Cl1 2_655 2.5773(9) ?
Cd1 Cl1 . 2.5773(9) y
Cd1 Cl2 2_665 2.5958(9) y
Cd1 Cl2 1_565 2.5958(9) y
Cd2 N11 . 2.491(3) y
Cd2 N11 2_655 2.491(3) ?
Cd2 Cl2 . 2.5815(9) y
Cd2 Cl2 2_655 2.5815(9) ?
Cd2 Cl1 . 2.5930(9) y
Cd2 Cl1 2_655 2.5930(9) ?
N1 C1 . 1.337(4) ?
N1 C4 . 1.346(5) ?
C1 C2 . 1.404(5) ?
C1 C5 . 1.500(5) ?
C2 N2 . 1.332(5) ?
C2 C6 . 1.506(4) ?
N2 C3 . 1.342(5) ?
C3 C4 . 1.363(5) ?
C3 H3 . 0.9500 ?
C4 H4 . 0.9500 ?
C5 H5A . 0.9800 ?
C5 H5B . 0.9800 ?
C5 H5C . 0.9800 ?
C6 H6A . 0.9800 ?
C6 H6B . 0.9800 ?
C6 H6C . 0.9800 ?
N11 C11 . 1.342(5) ?
N11 C14 . 1.348(5) ?
C11 C12 . 1.412(5) ?
C11 C15 . 1.494(5) ?
C12 N12 . 1.328(4) ?
C12 C16 . 1.503(5) ?
N12 C13 . 1.340(5) ?
C13 C14 . 1.367(5) ?
C13 H13 . 0.9500 ?
C14 H14 . 0.9500 ?
C15 H15A . 0.9800 ?
C15 H15B . 0.9800 ?
C15 H15C . 0.9800 ?
C16 H16A . 0.9800 ?
C16 H16B . 0.9800 ?
C16 H16C . 0.9800 ?
O1 H1A . 1.00(7) ?
O1 H1B . 0.94(6) ?
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
O1 H1A N12 4_656 1.00(7) 2.00(7) 2.965(4) 164(5)
O1 H1B N2 . 0.94(6) 2.02(7) 2.939(5) 165(5)
C3 H3 O1 7_666 0.95 2.61 3.282(5) 128
C4 H4 Cl1 . 0.95 2.93 3.490(4) 119
C4 H4 Cl2 2_665 0.95 2.97 3.420(4) 110
C5 H5B Cl1 6_566 0.98 2.88 3.747(3) 147
C5 H5C Cl1 2_655 0.98 2.71 3.650(4) 160
C5 H5C Cl2 1_565 0.98 2.97 3.451(4) 112
C13 H13 Cl1 6_566 0.95 2.98 3.786(4) 143
C14 H14 Cl1 2_655 0.95 2.95 3.419(4) 112
C14 H14 Cl2 . 0.95 2.94 3.510(4) 120
C15 H15A Cl1 . 0.98 2.90 3.470(4) 118
C15 H15A Cl2 2_655 0.98 2.76 3.670(4) 154
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
C4 N1 C1 C2 . . . . 1.4(5) ?
Cd1 N1 C1 C2 . . . . -168.3(3) ?
C4 N1 C1 C5 . . . . -177.9(3) ?
Cd1 N1 C1 C5 . . . . 12.4(4) ?
N1 C1 C2 N2 . . . . -0.7(6) ?
C5 C1 C2 N2 . . . . 178.5(4) ?
N1 C1 C2 C6 . . . . 179.4(4) ?
C5 C1 C2 C6 . . . . -1.3(6) ?
C1 C2 N2 C3 . . . . -1.0(6) ?
C6 C2 N2 C3 . . . . 178.9(4) ?
C2 N2 C3 C4 . . . . 2.1(6) ?
C1 N1 C4 C3 . . . . -0.4(5) ?
Cd1 N1 C4 C3 . . . . 171.0(3) ?
N2 C3 C4 N1 . . . . -1.4(6) ?
C14 N11 C11 C12 . . . . -1.8(5) ?
Cd2 N11 C11 C12 . . . . 167.8(2) ?
C14 N11 C11 C15 . . . . 177.9(3) ?
Cd2 N11 C11 C15 . . . . -12.5(4) ?
N11 C11 C12 N12 . . . . 2.0(6) ?
C15 C11 C12 N12 . . . . -177.6(4) ?
N11 C11 C12 C16 . . . . -178.6(4) ?
C15 C11 C12 C16 . . . . 1.7(6) ?
C11 C12 N12 C13 . . . . 0.1(6) ?
C16 C12 N12 C13 . . . . -179.2(4) ?
C12 N12 C13 C14 . . . . -2.4(6) ?
C11 N11 C14 C13 . . . . -0.4(5) ?
Cd2 N11 C14 C13 . . . . -172.0(3) ?
N12 C13 C14 N11 . . . . 2.7(6) ?