#------------------------------------------------------------------------------
#$Date: 2025-04-05 13:36:50 +0200 (Sat, 05 Apr 2025) $
#$Revision: 299180 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/34/2023413.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_2023413
loop_
_publ_author_name
'Landee, Christopher P.'
'Dickie, Diane A.'
'Turnbull, Mark M.'
_publ_section_title
;
CuBr2 complexes with 3,5-disubstituted pyridine ligands.
;
_journal_issue 'Pt 3'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first 243
_journal_page_last 247
_journal_paper_doi 10.1107/S2056989025001343
_journal_volume 81
_journal_year 2025
_chemical_formula_iupac '[Cu Br2 (C7 H9 N)2]'
_chemical_formula_moiety 'C14 H18 Br2 Cu N2'
_chemical_formula_sum 'C14 H18 Br2 Cu N2'
_chemical_formula_weight 437.66
_chemical_name_systematic
;
catena-Poly[[bis(3,5-dimethylpyridine)copper(II)]-di-\m-bromido]
;
_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 geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-2019/3
_cell_angle_alpha 90
_cell_angle_beta 93.638(2)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 3.9901(2)
_cell_length_b 14.2902(9)
_cell_length_c 13.8338(8)
_cell_measurement_reflns_used 3415
_cell_measurement_temperature 100(2)
_cell_measurement_theta_max 28.24
_cell_measurement_theta_min 2.85
_cell_volume 787.20(8)
_computing_cell_refinement
;
SAINT (Bruker, 2022)
;
_computing_data_collection
;
APEX4 (Bruker, 2022)
;
_computing_data_reduction
;
SAINT (Bruker, 2022)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature 100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type 'Bruker APEXII CCD'
_diffrn_measurement_method '\f and \w scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0577
_diffrn_reflns_av_unetI/netI 0.0636
_diffrn_reflns_limit_h_max 5
_diffrn_reflns_limit_h_min -5
_diffrn_reflns_limit_k_max 19
_diffrn_reflns_limit_k_min 0
_diffrn_reflns_limit_l_max 18
_diffrn_reflns_limit_l_min 0
_diffrn_reflns_number 3775
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 28.287
_diffrn_reflns_theta_min 2.851
_exptl_absorpt_coefficient_mu 6.451
_exptl_absorpt_correction_T_max 0.7457
_exptl_absorpt_correction_T_min 0.6497
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(TWINABS; Sheldrick, 2012)
;
_exptl_crystal_colour green
_exptl_crystal_density_diffrn 1.846
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description needle
_exptl_crystal_F_000 430
_exptl_crystal_size_max 0.455
_exptl_crystal_size_mid 0.033
_exptl_crystal_size_min 0.026
_refine_diff_density_max 0.685
_refine_diff_density_min -0.642
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.048
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 91
_refine_ls_number_reflns 3775
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.048
_refine_ls_R_factor_all 0.0514
_refine_ls_R_factor_gt 0.0438
_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^)+(0.0241P)^2^+1.7185P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0845
_refine_ls_wR_factor_ref 0.0873
_reflns_number_gt 3425
_reflns_number_total 3775
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file wm5752.cif
_cod_data_source_block 2
_cod_depositor_comments
'Adding full bibliography for 2023412--2023413.cif.'
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_database_code 2023413
_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_estimated_absorpt_t_min 0.157
_shelx_estimated_absorpt_t_max 0.850
_shelx_hkl_file
;
1 0 0 986.292 24.6916 1
-2 0 1 1169.97 27.1192 -3
2 0 0 1169.97 27.1192 1
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-4 0 2 728.245 23.7193 -3
-4 1 1 728.245 23.7193 -2
4 0 0 728.245 23.7193 1
-5 1 1 698.776 29.7476 -4
-5 0 2 698.776 29.7476 -3
-5 1 1 698.776 29.7476 -2
5 0 0 698.776 29.7476 1
1 1 0 40.1085 1.79000 1
-2 1 1 1174.50 21.5078 -3
2 1 0 1174.50 21.5078 1
-3 1 1 376.015 30.4313 -3
3 1 0 376.015 30.4313 1
4 1 0 199.268 14.4816 -4
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-4 1 2 199.268 14.4816 -2
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4 1 0 56.7985 12.7114 -2
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5 1 0 48.6182 15.4357 -2
5 1 0 48.6182 15.4357 1
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5 1 0 160.045 20.5567 1
-5 1 2 193.735 25.9775 -3
-5 1 2 193.735 25.9775 -2
5 1 0 193.735 25.9775 1
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0 2 0 676.240 20.1090 1
0 2 0 957.666 46.7079 -3
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5 1 1 240.571 15.3672 -4
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-5 1 3 240.571 15.3672 -2
5 2 0 240.571 15.3672 1
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5 1 1 746.270 39.2667 -2
5 2 0 746.270 39.2667 1
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3 1 2 1304.67 76.2546 -4
3 3 0 1304.67 76.2546 1
4 1 2 138.281 22.5319 -4
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4 3 0 138.281 22.5319 1
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-4 3 2 375.267 22.0391 -3
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4 1 2 233.948 21.5544 -4
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4 3 0 233.948 21.5544 1
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5 3 0 143.349 12.0742 1
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5 1 2 286.900 25.7705 -2
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3 4 0 101.916 11.0501 1
4 1 3 1375.46 46.0851 -4
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4 4 0 1375.46 46.0851 1
4 1 3 741.317 43.1482 -4
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-5 4 2 207.889 25.1530 -3
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5 4 0 207.889 25.1530 1
0 5 0 1.13723 3.28825 -3
0 5 0 1.13723 3.28825 1
-1 0 5 2.87129 4.05134 -2
1 5 0 2.87129 4.05134 1
-1 0 5 3.55176 3.38860 -4
1 5 0 3.55176 3.38860 1
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2 5 0 517.436 10.3017 1
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4 1 4 63.6277 26.5420 -2
4 5 0 63.6277 26.5420 1
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1 16 0 1440.34 54.4018 1
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0 5 16 25.0236 13.2932 -3
0 5 16 25.0236 13.2932 1
1 17 4 46.0424 16.3994 -4
1 5 16 46.0424 16.3994 1
1 17 4 159.061 35.3631 -2
1 5 16 159.061 35.3631 1
2 16 6 81.2276 45.5552 -4
2 6 15 81.2276 45.5552 -3
-2 16 6 81.2276 45.5552 -2
-2 6 16 81.2276 45.5552 1
2 6 15 502.352 38.6801 -3
2 16 6 502.352 38.6801 -2
-2 6 16 502.352 38.6801 1
1 16 6 74.9684 21.0388 -4
-1 6 16 74.9684 21.0388 1
1 16 6 208.583 22.9231 -2
-1 6 16 208.583 22.9231 1
0 17 5 675.704 64.9799 -4
0 6 16 675.704 64.9799 -3
0 6 16 675.704 64.9799 1
0 6 16 620.402 56.0122 -3
0 6 16 620.402 56.0122 1
1 17 5 151.815 19.3543 -4
1 6 16 151.815 19.3543 1
1 17 5 209.631 24.9378 -2
1 6 16 209.631 24.9378 1
2 7 15 144.863 20.2358 -3
-2 7 16 144.863 20.2358 1
2 7 15 156.634 47.7610 -3
-2 16 7 156.634 47.7610 -2
-2 7 16 156.634 47.7610 1
1 16 7 381.893 25.2883 -4
-1 7 16 381.893 25.2883 1
1 16 7 412.487 24.2492 -2
-1 7 16 412.487 24.2492 1
0 17 6 137.260 29.3720 -4
0 7 16 137.260 29.3720 -3
0 7 16 137.260 29.3720 1
0 7 16 70.4212 26.8339 -3
0 7 16 70.4212 26.8339 1
1 17 6 44.7713 15.7560 -4
1 7 16 44.7713 15.7560 1
1 17 6 118.648 22.6600 -2
1 7 16 118.648 22.6600 1
1 16 8 25.9016 26.5145 -4
-1 8 16 25.9016 26.5145 1
1 16 8 32.8638 15.7362 -2
-1 8 16 32.8638 15.7362 1
0 17 7 86.6313 49.2683 -4
0 8 16 86.6313 49.2683 -3
0 16 8 86.6313 49.2683 -2
0 8 16 86.6313 49.2683 1
0 17 7 41.9674 24.9948 -4
0 8 16 41.9674 24.9948 -3
0 8 16 41.9674 24.9948 1
1 17 7 87.3438 19.5078 -4
1 8 16 87.3438 19.5078 1
-1 8 16 115.251 47.4466 -3
1 17 7 115.251 47.4466 -2
1 8 16 115.251 47.4466 1
1 16 9 153.275 19.9912 -2
-1 9 16 153.275 19.9912 1
1 16 9 189.790 21.3669 -4
-1 9 16 189.790 21.3669 1
0 17 8 274.604 54.8864 -4
0 9 16 274.604 54.8864 -3
0 16 9 274.604 54.8864 -2
0 9 16 274.604 54.8864 1
0 17 8 264.691 32.2199 -4
0 9 16 264.691 32.2199 -3
0 9 16 264.691 32.2199 1
0 16 9 491.013 64.6513 -4
0 9 16 491.013 64.6513 -3
0 17 8 491.013 64.6513 -2
0 9 16 491.013 64.6513 1
2 17 0 119.454 25.3768 -4
2 0 16 119.454 25.3768 -3
2 17 0 119.454 25.3768 -2
-2 0 17 119.454 25.3768 1
-1 0 17 6.96087 15.5352 1
0 0 17 22.9764 15.3762 -3
0 0 17 22.9764 15.3762 1
-1 18 1 448.058 43.4256 -4
-1 18 1 448.058 43.4256 -2
1 0 17 448.058 43.4256 1
2 17 1 594.620 39.1393 -4
2 1 16 594.620 39.1393 -3
-2 17 1 594.620 39.1393 -2
-2 1 17 594.620 39.1393 1
-2 17 1 370.465 32.7375 -4
2 1 16 370.465 32.7375 -3
2 17 1 370.465 32.7375 -2
-2 1 17 370.465 32.7375 1
-1 1 17 70.0448 14.3591 1
0 1 17 12.2716 11.8362 -3
0 1 17 12.2716 11.8362 1
0 18 1 -13.939 46.3339 -4
0 1 17 -13.939 46.3339 -3
0 18 0 -13.939 46.3339 -2
0 1 17 -13.939 46.3339 1
1 18 0 612.381 46.7802 -4
-1 18 2 612.381 46.7802 -2
1 1 17 612.381 46.7802 1
-2 17 2 11.6991 36.9517 -4
2 2 16 11.6991 36.9517 -3
2 17 2 11.6991 36.9517 -2
-2 2 17 11.6991 36.9517 1
2 17 2 12.5827 21.9790 -4
2 2 16 12.5827 21.9790 -3
-2 17 2 12.5827 21.9790 -2
-2 2 17 12.5827 21.9790 1
-1 2 17 158.557 22.3297 1
0 2 17 490.116 35.6631 -3
0 2 17 490.116 35.6631 1
1 18 1 366.352 38.9473 -4
-1 18 3 366.352 38.9473 -2
1 2 17 366.352 38.9473 1
-2 17 3 -32.917 37.6790 -4
2 3 16 -32.917 37.6790 -3
2 17 3 -32.917 37.6790 -2
-2 3 17 -32.917 37.6790 1
2 17 3 311.594 30.1040 -4
2 3 16 311.594 30.1040 -3
-2 17 3 311.594 30.1040 -2
-2 3 17 311.594 30.1040 1
-1 3 17 169.621 22.9253 1
0 3 17 171.241 19.8239 -3
0 3 17 171.241 19.8239 1
1 18 2 85.7714 53.4239 -4
-1 3 18 85.7714 53.4239 -3
-1 18 4 85.7714 53.4239 -2
1 3 17 85.7714 53.4239 1
1 18 2 281.449 43.2181 -2
1 3 17 281.449 43.2181 1
1 18 2 24.7825 29.8814 -4
1 3 17 24.7825 29.8814 1
2 17 4 275.117 50.6591 -4
2 4 16 275.117 50.6591 -3
-2 17 4 275.117 50.6591 -2
-2 4 17 275.117 50.6591 1
2 4 16 108.208 30.4459 -3
2 17 4 108.208 30.4459 -2
-2 4 17 108.208 30.4459 1
-2 17 4 66.4535 43.4036 -4
2 4 16 66.4535 43.4036 -3
2 17 4 66.4535 43.4036 -2
-2 4 17 66.4535 43.4036 1
1 17 4 374.368 46.4268 -2
-1 4 17 374.368 46.4268 1
0 4 17 185.503 20.1981 -3
0 4 17 185.503 20.1981 1
1 18 3 352.871 46.2541 -2
1 4 17 352.871 46.2541 1
1 18 3 144.674 23.8726 -4
1 4 17 144.674 23.8726 1
1 18 3 445.689 61.4771 -4
-1 18 5 445.689 61.4771 -2
1 4 17 445.689 61.4771 1
1 17 5 491.100 32.1928 -2
-1 5 17 491.100 32.1928 1
1 17 5 421.565 48.1085 -4
-1 5 17 421.565 48.1085 1
0 5 17 75.6198 18.8039 -3
0 5 17 75.6198 18.8039 1
1 18 4 105.214 17.7755 -4
1 5 17 105.214 17.7755 1
1 18 4 141.386 34.0176 -2
1 5 17 141.386 34.0176 1
1 17 6 79.9736 20.2019 -2
-1 6 17 79.9736 20.2019 1
1 17 6 -17.672 31.6565 -4
-1 6 17 -17.672 31.6565 1
0 18 5 105.416 29.7301 -4
0 6 17 105.416 29.7301 -3
0 6 17 105.416 29.7301 1
0 6 17 180.550 35.2206 -3
0 6 17 180.550 35.2206 1
0 18 6 77.1866 27.5995 -4
0 7 17 77.1866 27.5995 -3
0 7 17 77.1866 27.5995 1
0 7 17 174.026 43.0322 -3
0 18 6 174.026 43.0322 -2
0 7 17 174.026 43.0322 1
0 7 17 37.4131 25.9736 -3
0 7 17 37.4131 25.9736 1
-1 0 18 262.208 22.0731 1
0 0 18 141.454 33.6887 -3
0 0 18 141.454 33.6887 1
0 19 0 317.341 60.7824 -4
0 0 18 317.341 60.7824 -3
0 19 1 317.341 60.7824 -2
0 0 18 317.341 60.7824 1
-1 1 18 20.6604 8.75144 1
0 1 18 67.2427 15.3101 -3
0 1 18 67.2427 15.3101 1
-1 2 18 10.6759 9.93428 1
0 2 18 235.192 22.6888 -3
0 2 18 235.192 22.6888 1
0 2 18 359.240 57.6279 -3
0 19 1 359.240 57.6279 -2
0 2 18 359.240 57.6279 1
-1 3 18 133.302 15.2961 1
0 3 18 248.692 20.0272 -3
0 3 18 248.692 20.0272 1
0 4 18 39.7711 25.8689 -3
0 4 18 39.7711 25.8689 1
0 0 0 0.00 0.00 0
;
_shelx_hkl_checksum 81632
_shelx_res_file
;
TITL mo_ClarkU_Turnbull_green_X2_0m in P2(1)/c
green5.res
created by SHELXL-2019/3 at 09:34:23 on 06-Oct-2024
CELL 0.71073 3.99010 14.29020 13.83380 90.0000 93.6383 90.0000
ZERR 2.00 0.00020 0.00090 0.00080 0.0000 0.0021 0.0000
LATT 1
SYMM -X, 0.5+Y, 0.5-Z
SFAC C H N CU BR
UNIT 28 36 4 2 4
TEMP -173.150
SIZE 0.026 0.033 0.455
L.S. 10
OMIT 1 3 0
ACTA
HTAB
CONF
Bond $H
EQIV $1 -x+1, -y+1, -z+1
HTAB C2 Br1_$1
EQIV $2 x-1, y, z
HTAB C6 Br1_$2
WGHT 0.024100 1.718500
BASF 0.43497 0.03812 0.02063
FVAR 0.72121
CU1 4 0.500000 0.500000 0.500000 10.50000 0.02305 0.01143 =
0.01219 -0.00548 -0.00744 0.00793
BR1 5 0.884581 0.404842 0.602255 11.00000 0.01092 0.01068 =
0.01118 0.00016 -0.00078 0.00166
N1 3 0.475277 0.399097 0.398933 11.00000 0.01906 0.01170 =
0.01285 -0.00285 -0.00448 0.00284
C2 1 0.568425 0.415650 0.310043 11.00000 0.01619 0.01240 =
0.01634 -0.00285 -0.00271 0.00181
AFIX 43
H2 2 0.644319 0.476702 0.295266 11.00000 -1.20000
AFIX 0
C3 1 0.560522 0.348222 0.237566 11.00000 0.01444 0.01471 =
0.01101 -0.00210 0.00095 0.00279
C4 1 0.434393 0.260460 0.258990 11.00000 0.01189 0.01378 =
0.01676 -0.00722 -0.00404 0.00229
AFIX 43
H4 2 0.419115 0.213034 0.210788 11.00000 -1.20000
AFIX 0
C5 1 0.330649 0.242351 0.351270 11.00000 0.01267 0.01443 =
0.01697 -0.00387 -0.00018 0.00245
C6 1 0.361313 0.313300 0.419171 11.00000 0.01432 0.01608 =
0.01393 0.00081 -0.00023 0.00125
AFIX 43
H6 2 0.298962 0.300820 0.483049 11.00000 -1.20000
AFIX 0
C7 1 0.674769 0.370798 0.137866 11.00000 0.02251 0.02167 =
0.01914 -0.00108 0.00452 -0.00067
AFIX 33
H7A 2 0.651403 0.315085 0.096682 11.00000 -1.20000
H7B 2 0.536313 0.421464 0.109048 11.00000 -1.20000
H7C 2 0.910514 0.390453 0.143358 11.00000 -1.20000
AFIX 0
C8 1 0.197812 0.147437 0.377097 11.00000 0.01989 0.01964 =
0.02211 -0.00066 0.00133 -0.00455
AFIX 33
H8A 2 0.194168 0.106560 0.320159 11.00000 -1.20000
H8B 2 0.343355 0.120063 0.429397 11.00000 -1.20000
H8C 2 -0.030447 0.153981 0.398525 11.00000 -1.20000
AFIX 0
HKLF 5
REM mo_ClarkU_Turnbull_green_X2_0m in P2(1)/c
REM wR2 = 0.0873, GooF = S = 1.048, Restrained GooF = 1.048 for all data
REM R1 = 0.0438 for 3425 Fo > 4sig(Fo) and 0.0514 for all 3775 data
REM 91 parameters refined using 0 restraints
END
WGHT 0.0241 1.7193
REM Instructions for potential hydrogen bonds
EQIV $3 -x+2, -y+1, -z+1
HTAB C2 Br1_$3
HTAB C6 Br1_$2
REM Highest difference peak 0.685, deepest hole -0.642, 1-sigma level 0.151
Q1 1 0.0249 0.1517 0.4591 11.00000 0.05 0.68
Q2 1 0.4835 0.0992 0.3802 11.00000 0.05 0.68
Q3 1 0.0420 0.1271 0.3333 11.00000 0.05 0.60
Q4 1 0.1054 0.1775 0.4318 11.00000 0.05 0.60
Q5 1 0.3406 0.0760 0.4037 11.00000 0.05 0.58
Q6 1 0.8227 0.2906 0.1186 11.00000 0.05 0.57
Q7 1 0.9484 0.2312 0.0754 11.00000 0.05 0.54
Q8 1 0.8370 0.4309 0.1546 11.00000 0.05 0.53
Q9 1 0.6153 0.5211 0.2947 11.00000 0.05 0.50
Q10 1 0.6974 0.4581 0.5776 11.00000 0.05 0.49
Q11 1 0.4760 0.3880 0.0795 11.00000 0.05 0.48
Q12 1 1.0259 0.4571 0.6356 11.00000 0.05 0.48
Q13 1 1.2062 0.4392 0.6394 11.00000 0.05 0.47
Q14 1 0.3537 0.1303 0.3650 11.00000 0.05 0.47
Q15 1 0.3897 0.3524 0.4003 11.00000 0.05 0.47
Q16 1 0.8232 0.3407 0.0834 11.00000 0.05 0.46
Q17 1 0.7737 0.4185 0.1261 11.00000 0.05 0.46
Q18 1 0.4742 0.1402 0.1400 11.00000 0.05 0.45
Q19 1 0.8092 0.3272 0.1155 11.00000 0.05 0.45
Q20 1 1.0087 0.4014 0.4797 11.00000 0.05 0.45
;
_shelx_res_checksum 47941
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 0.500000 0.500000 0.500000 0.0159(2) Uani d 1 . .
Br Br1 0.88458(12) 0.40484(3) 0.60226(4) 0.01099(12) Uani d 1 . .
N N1 0.4753(11) 0.3991(3) 0.3989(3) 0.0148(8) Uani d 1 . .
C C2 0.5684(13) 0.4157(4) 0.3100(4) 0.0151(11) Uani d 1 . .
H H2 0.644319 0.476702 0.295266 0.018 Uiso calc 1 . .
C C3 0.5605(13) 0.3482(4) 0.2376(4) 0.0134(11) Uani d 1 . .
C C4 0.4344(13) 0.2605(4) 0.2590(4) 0.0144(10) Uani d 1 . .
H H4 0.419115 0.213034 0.210788 0.017 Uiso calc 1 . .
C C5 0.3306(13) 0.2424(4) 0.3513(4) 0.0147(11) Uani d 1 . .
C C6 0.3613(13) 0.3133(4) 0.4192(4) 0.0148(10) Uani d 1 . .
H H6 0.298962 0.300820 0.483049 0.018 Uiso calc 1 . .
C C7 0.6748(16) 0.3708(4) 0.1379(4) 0.0210(12) Uani d 1 . .
H H7A 0.651403 0.315085 0.096682 0.025 Uiso calc 1 . .
H H7B 0.536313 0.421464 0.109048 0.025 Uiso calc 1 . .
H H7C 0.910514 0.390453 0.143358 0.025 Uiso calc 1 . .
C C8 0.1978(15) 0.1474(4) 0.3771(4) 0.0205(12) Uani d 1 . .
H H8A 0.194168 0.106560 0.320159 0.025 Uiso calc 1 . .
H H8B 0.343355 0.120063 0.429397 0.025 Uiso calc 1 . .
H H8C -0.030447 0.153981 0.398525 0.025 Uiso calc 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
Cu1 0.0231(4) 0.0114(4) 0.0122(4) 0.0079(4) -0.0074(4) -0.0055(3)
Br1 0.01092(18) 0.0107(2) 0.0112(2) 0.0017(2) -0.00078(16) 0.0002(2)
N1 0.0191(19) 0.012(2) 0.013(2) 0.0028(18) -0.0045(18) -0.0028(16)
C2 0.016(2) 0.012(2) 0.016(2) 0.002(2) -0.003(2) -0.003(2)
C3 0.014(3) 0.015(2) 0.011(2) 0.003(2) 0.001(2) -0.002(2)
C4 0.012(2) 0.014(2) 0.017(3) 0.002(2) -0.004(2) -0.0072(19)
C5 0.013(3) 0.014(2) 0.017(3) 0.002(2) 0.000(2) -0.004(2)
C6 0.014(2) 0.016(2) 0.014(2) 0.001(2) 0.000(2) 0.001(2)
C7 0.023(3) 0.022(3) 0.019(3) -0.001(2) 0.005(2) -0.001(2)
C8 0.020(3) 0.020(3) 0.022(3) -0.005(2) 0.001(2) -0.001(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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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 Cu1 N1 . 3_666 180.0(2) ?
N1 Cu1 Br1 . . 90.27(12) y
N1 Cu1 Br1 3_666 . 89.73(12) ?
N1 Cu1 Br1 . 3_666 89.73(12) ?
N1 Cu1 Br1 3_666 3_666 90.27(12) ?
Br1 Cu1 Br1 . 3_666 180.0 ?
C2 N1 C6 . . 118.3(4) ?
C2 N1 Cu1 . . 120.9(4) ?
C6 N1 Cu1 . . 120.9(3) ?
N1 C2 C3 . . 123.3(5) ?
N1 C2 H2 . . 118.3 ?
C3 C2 H2 . . 118.3 ?
C2 C3 C4 . . 117.6(5) ?
C2 C3 C7 . . 121.0(5) ?
C4 C3 C7 . . 121.3(5) ?
C3 C4 C5 . . 119.8(4) ?
C3 C4 H4 . . 120.1 ?
C5 C4 H4 . . 120.1 ?
C6 C5 C4 . . 117.9(5) ?
C6 C5 C8 . . 121.1(5) ?
C4 C5 C8 . . 121.0(5) ?
N1 C6 C5 . . 123.0(5) ?
N1 C6 H6 . . 118.5 ?
C5 C6 H6 . . 118.5 ?
C3 C7 H7A . . 109.5 ?
C3 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
C3 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
C5 C8 H8A . . 109.5 ?
C5 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C5 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 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 N1 . 2.007(4) y
Cu1 N1 3_666 2.007(4) ?
Cu1 Br1 . 2.4350(5) y
Cu1 Br1 3_666 2.4350(5) ?
N1 C2 . 1.328(7) ?
N1 C6 . 1.343(7) ?
C2 C3 . 1.389(7) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.390(7) ?
C3 C7 . 1.515(7) ?
C4 C5 . 1.391(8) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.382(7) ?
C5 C8 . 1.507(7) ?
C6 H6 . 0.9500 ?
C7 H7A . 0.9800 ?
C7 H7B . 0.9800 ?
C7 H7C . 0.9800 ?
C8 H8A . 0.9800 ?
C8 H8B . 0.9800 ?
C8 H8C . 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
_geom_hbond_publ_flag
C2 H2 Br1 3_666 0.95 3.12 3.406(5) 99.6 yes
C6 H6 Br1 1_455 0.95 2.83 3.515(5) 129.8 yes
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
C6 N1 C2 C3 . . . . -1.4(8) ?
Cu1 N1 C2 C3 . . . . 179.2(4) ?
N1 C2 C3 C4 . . . . 2.9(8) ?
N1 C2 C3 C7 . . . . -179.1(5) ?
C2 C3 C4 C5 . . . . -1.7(8) ?
C7 C3 C4 C5 . . . . -179.8(5) ?
C3 C4 C5 C6 . . . . -0.7(8) ?
C3 C4 C5 C8 . . . . -179.1(5) ?
C2 N1 C6 C5 . . . . -1.3(8) ?
Cu1 N1 C6 C5 . . . . 178.1(4) ?
C4 C5 C6 N1 . . . . 2.3(8) ?
C8 C5 C6 N1 . . . . -179.3(5) ?