#------------------------------------------------------------------------------
#$Date: 2016-02-21 00:03:34 +0000 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/88/2238813.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_2238813
loop_
_publ_author_name
'Zhang, Yantao'
'Lin, Zhuzhen'
_publ_section_title
;
Dichloridobis[1-(2,4,6-trimethylphenyl)-1H-imidazole-\kN^3^]copper(II)
;
_journal_issue 11
_journal_name_full 'Acta Crystallographica Section E'
_journal_page_first m621
_journal_paper_doi 10.1107/S1600536813028821
_journal_volume 69
_journal_year 2013
_chemical_formula_iupac '[Cu Cl2 (C12 H14 N2)2]'
_chemical_formula_moiety 'C24 H28 Cl2 Cu N4'
_chemical_formula_sum 'C24 H28 Cl2 Cu N4'
_chemical_formula_weight 506.94
_chemical_name_systematic
Dichloridobis[1-(2,4,6-trimethylphenyl)-1H-imidazole-\kN^3^]copper(II)
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-97
_cell_angle_alpha 90.00
_cell_angle_beta 92.674(8)
_cell_angle_gamma 90.00
_cell_formula_units_Z 2
_cell_length_a 7.1488(6)
_cell_length_b 19.7517(18)
_cell_length_c 8.5126(7)
_cell_measurement_reflns_used 7467
_cell_measurement_temperature 298(2)
_cell_measurement_theta_max 27.04
_cell_measurement_theta_min 2.19
_cell_volume 1200.68(18)
_computing_cell_refinement 'SAINT (Bruker, 2008)'
_computing_data_collection 'APEX2 (Bruker, 2008)'
_computing_data_reduction 'SAINT (Bruker, 2008)'
_computing_molecular_graphics 'SHELXTL (Sheldrick, 2008)'
_computing_publication_material 'publCIF (Westrip, 2010)'
_computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution 'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature 298(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type 'Bruker APEX CCD'
_diffrn_measurement_method 'phi and omega scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_type CuK\a
_diffrn_radiation_wavelength 1.54178
_diffrn_reflns_av_R_equivalents 0.0357
_diffrn_reflns_av_sigmaI/netI 0.0361
_diffrn_reflns_limit_h_max 8
_diffrn_reflns_limit_h_min -7
_diffrn_reflns_limit_k_max 23
_diffrn_reflns_limit_k_min -21
_diffrn_reflns_limit_l_max 9
_diffrn_reflns_limit_l_min -10
_diffrn_reflns_number 5702
_diffrn_reflns_theta_full 66.94
_diffrn_reflns_theta_max 66.94
_diffrn_reflns_theta_min 4.48
_diffrn_standards_number 0
_exptl_absorpt_coefficient_mu 3.468
_exptl_absorpt_correction_T_max 0.8457
_exptl_absorpt_correction_T_min 0.3107
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details '(SADABS; Bruker, 2008)'
_exptl_crystal_colour green
_exptl_crystal_density_diffrn 1.402
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description plate
_exptl_crystal_F_000 526
_exptl_crystal_size_max 0.44
_exptl_crystal_size_mid 0.32
_exptl_crystal_size_min 0.05
_refine_diff_density_max 1.164
_refine_diff_density_min -1.181
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.024
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 145
_refine_ls_number_reflns 2114
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.024
_refine_ls_R_factor_all 0.0646
_refine_ls_R_factor_gt 0.0521
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0792P)^2^+1.6476P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1324
_refine_ls_wR_factor_ref 0.1446
_reflns_number_gt 1738
_reflns_number_total 2114
_reflns_threshold_expression I>2sigma(I)
_iucr_refine_instructions_details
;
07257a
_shelx_title ' 07257A in P2(1)/c'
_shelx_refln_list_code 4
_shelx_F_calc_maximum 144.80
_exptl_crystal_F_000 526.00
_reflns_d_resolution_high 0.8379
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
_cell_length_a 7.1488
_cell_length_b 19.7517
_cell_length_c 8.5126
_cell_angle_alpha 90.000
_cell_angle_beta 92.674
_cell_angle_gamma 90.000
_shelx_F_squared_multiplier 1.000
loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_squared_calc
_refln_F_squared_meas
_refln_F_squared_sigma
_refln_observed_status
1 0 0 187.02 221.07 10.81 o
2 0 0 1931.49 1900.23 43.91 o
3 0 0 622.03 555.89 29.67 o
4 0 0 953.45 772.19 40.63 o
5 0 0 1073.03 1014.26 17.87 o
6 0 0 69.56 37.31 6.79 o
7 0 0 80.64 75.63 13.43 o
8 0 0 134.56 174.03 15.50 o
1 1 0 1533.05 1590.63 28.34 o
2 1 0 1870.82 2080.29 45.60 o
3 1 0 5.26 14.04 5.29 o
4 1 0 241.63 233.11 16.43 o
5 1 0 2.70 4.22 2.27 o
6 1 0 5.05 7.45 3.12 o
7 1 0 0.20 -6.57 6.57 o
8 1 0 18.55 10.69 4.96 o
0 2 0 1050.43 940.16 27.49 o
1 2 0 18705.22 17990.50 99.35 o
2 2 0 714.39 776.14 28.71 o
3 2 0 494.50 382.37 17.97 o
4 2 0 2187.66 2389.61 51.00 o
5 2 0 404.44 363.10 9.11 o
6 2 0 3.06 12.41 2.90 o
7 2 0 212.04 231.32 14.61 o
8 2 0 178.75 234.61 13.20 o
1 3 0 6152.73 6157.24 48.27 o
2 3 0 2221.04 2259.49 193.41 o
3 3 0 1328.96 1301.81 46.52 o
4 3 0 331.09 418.85 22.71 o
5 3 0 69.65 78.45 4.90 o
6 3 0 147.79 156.11 8.51 o
7 3 0 0.37 7.91 5.38 o
8 3 0 0.84 15.05 5.37 o
0 4 0 3961.59 3652.08 108.92 o
1 4 0 3656.95 3283.18 57.91 o
2 4 0 2082.71 2194.47 52.10 o
3 4 0 1509.90 1508.73 51.26 o
4 4 0 448.96 452.44 12.02 o
5 4 0 369.30 419.15 10.47 o
6 4 0 929.28 945.29 18.28 o
7 4 0 18.14 15.45 7.83 o
8 4 0 55.21 91.95 11.20 o
1 5 0 7526.29 7346.31 60.36 o
2 5 0 4267.62 4769.67 80.13 o
3 5 0 97.59 57.69 11.59 o
4 5 0 701.68 691.58 16.47 o
5 5 0 85.17 101.35 7.19 o
6 5 0 149.60 133.72 9.22 o
7 5 0 9.04 18.11 9.92 o
8 5 0 63.78 53.91 10.18 o
0 6 0 296.24 439.25 19.51 o
1 6 0 340.73 246.16 10.64 o
2 6 0 4750.72 4889.13 87.26 o
3 6 0 1020.14 859.11 42.30 o
4 6 0 2132.82 2343.01 30.72 o
5 6 0 417.42 505.38 15.64 o
6 6 0 38.25 32.72 5.74 o
7 6 0 357.14 390.12 25.30 o
8 6 0 13.72 21.26 8.43 o
1 7 0 115.08 124.02 8.55 o
2 7 0 0.34 10.35 7.29 o
3 7 0 185.73 201.57 22.53 o
4 7 0 3.52 3.54 2.96 o
5 7 0 83.96 86.48 7.42 o
6 7 0 22.92 13.74 6.10 o
7 7 0 79.25 105.73 14.83 o
8 7 0 31.42 24.51 8.47 o
0 8 0 30.24 16.18 7.06 o
1 8 0 784.66 714.36 20.02 o
2 8 0 91.70 44.96 12.37 o
3 8 0 2976.48 3019.76 45.90 o
4 8 0 729.52 855.69 17.29 o
5 8 0 53.05 76.69 7.42 o
6 8 0 373.55 348.44 22.01 o
7 8 0 203.10 206.63 19.85 o
1 9 0 989.92 996.81 27.19 o
2 9 0 188.10 194.00 12.73 o
3 9 0 152.44 200.58 8.35 o
4 9 0 88.93 79.54 6.50 o
5 9 0 13.55 7.16 11.73 o
6 9 0 44.66 53.14 6.74 o
7 9 0 42.54 53.60 11.77 o
0 10 0 25.89 33.93 7.47 o
1 10 0 8.40 9.06 3.40 o
2 10 0 1237.47 1146.92 22.06 o
3 10 0 1811.48 1793.28 26.55 o
4 10 0 444.82 491.39 15.80 o
5 10 0 6.45 3.63 8.88 o
6 10 0 465.96 411.69 30.21 o
7 10 0 318.41 291.33 21.37 o
1 11 0 5.10 0.17 2.26 o
2 11 0 123.80 102.01 6.98 o
3 11 0 319.50 375.83 19.21 o
4 11 0 6.12 17.12 5.70 o
5 11 0 478.56 528.07 32.45 o
6 11 0 200.40 156.16 18.53 o
7 11 0 155.91 147.72 15.00 o
0 12 0 407.37 412.90 12.57 o
1 12 0 190.56 206.01 6.07 o
2 12 0 1000.36 1079.52 19.44 o
3 12 0 283.93 246.68 10.54 o
4 12 0 0.88 -4.57 4.96 o
5 12 0 1283.65 1422.96 53.68 o
6 12 0 97.27 110.39 16.61 o
7 12 0 236.36 222.57 10.65 o
1 13 0 109.63 111.73 5.06 o
2 13 0 455.52 497.52 13.40 o
3 13 0 128.05 157.62 8.92 o
4 13 0 23.92 17.00 6.97 o
5 13 0 124.51 83.41 15.88 o
6 13 0 58.13 55.32 11.80 o
7 13 0 14.22 4.05 5.63 o
0 14 0 10.97 13.15 3.05 o
1 14 0 172.86 183.78 7.06 o
2 14 0 1196.15 1360.70 30.18 o
3 14 0 488.14 504.77 13.43 o
4 14 0 152.76 143.90 10.54 o
5 14 0 9.43 10.55 6.30 o
6 14 0 575.45 628.52 19.93 o
1 15 0 1595.86 1628.43 21.28 o
2 15 0 20.15 18.64 4.28 o
3 15 0 94.20 89.71 8.45 o
4 15 0 8.94 3.08 5.22 o
5 15 0 1.01 -7.95 9.75 o
6 15 0 180.30 156.15 9.85 o
0 16 0 0.66 1.11 4.76 o
1 16 0 950.25 1007.47 18.35 o
2 16 0 545.11 648.03 15.99 o
3 16 0 119.01 133.04 9.97 o
4 16 0 49.54 35.16 6.13 o
5 16 0 144.76 144.44 10.88 o
6 16 0 261.10 255.22 24.30 o
1 17 0 18.50 16.54 4.27 o
2 17 0 418.48 380.15 15.40 o
3 17 0 5.86 -4.21 4.77 o
4 17 0 4.08 5.29 4.60 o
5 17 0 110.94 115.45 16.61 o
0 18 0 808.04 851.65 34.51 o
1 18 0 263.41 248.58 11.78 o
2 18 0 281.70 330.40 12.60 o
3 18 0 160.46 149.05 9.80 o
4 18 0 54.68 55.22 7.37 o
5 18 0 84.61 84.97 7.33 o
1 19 0 167.80 187.23 11.05 o
2 19 0 96.76 75.54 9.16 o
3 19 0 14.74 18.56 4.84 o
4 19 0 0.48 2.67 4.80 o
0 20 0 539.84 530.22 27.30 o
1 20 0 462.28 509.72 23.55 o
2 20 0 149.85 175.28 12.28 o
3 20 0 2.98 -3.01 8.12 o
4 20 0 75.73 71.34 9.46 o
1 21 0 3.04 12.67 7.08 o
2 21 0 0.18 -7.25 7.25 o
3 21 0 6.29 2.33 6.23 o
0 22 0 165.68 153.27 13.95 o
1 22 0 271.19 278.39 17.05 o
2 22 0 48.76 62.23 9.76 o
1 23 0 6.27 -4.89 5.78 o
-8 1 1 362.95 410.11 14.70 o
-7 1 1 1.31 7.70 5.70 o
-6 1 1 11.38 2.29 4.53 o
-5 1 1 317.99 261.08 7.66 o
-4 1 1 6031.45 5989.74 74.10 o
-3 1 1 2271.25 2025.23 36.23 o
-2 1 1 63.58 63.16 6.21 o
-1 1 1 6946.36 7012.82 117.63 o
0 1 1 1560.21 1599.75 66.60 o
1 1 1 3115.04 3597.31 49.79 o
2 1 1 0.68 5.10 6.82 o
3 1 1 65.60 53.40 8.35 o
4 1 1 750.22 703.21 14.67 o
5 1 1 435.70 434.30 11.32 o
6 1 1 564.16 537.57 15.09 o
7 1 1 59.39 46.70 5.83 o
8 1 1 56.51 71.79 7.91 o
-8 2 1 19.48 13.86 6.20 o
-7 2 1 139.20 137.12 8.50 o
-6 2 1 97.26 83.61 7.99 o
-5 2 1 187.76 184.04 6.60 o
-4 2 1 18.73 8.21 6.09 o
-3 2 1 106.96 86.95 8.83 o
-2 2 1 401.98 364.42 18.10 o
-1 2 1 159.35 121.00 6.43 o
0 2 1 2454.42 2113.35 25.43 o
1 2 1 68.39 58.11 8.75 o
2 2 1 1283.82 1316.70 51.87 o
3 2 1 841.39 1060.28 44.20 o
4 2 1 116.74 106.13 5.22 o
5 2 1 52.96 35.70 4.89 o
6 2 1 152.86 147.32 8.41 o
7 2 1 63.15 45.57 7.34 o
8 2 1 0.53 -3.78 7.04 o
-8 3 1 0.41 3.90 3.64 o
-7 3 1 948.09 1016.30 27.18 o
-6 3 1 5.43 -0.73 6.49 o
-5 3 1 357.89 363.11 11.66 o
-4 3 1 565.56 577.72 14.59 o
-3 3 1 4800.05 4901.71 84.62 o
-2 3 1 3077.31 3079.92 75.67 o
-1 3 1 152.14 149.32 11.58 o
0 3 1 6541.78 6092.33 43.40 o
1 3 1 4390.89 4172.58 82.71 o
2 3 1 26.95 26.29 5.75 o
3 3 1 97.78 71.84 8.46 o
4 3 1 321.25 289.85 8.60 o
5 3 1 928.46 1075.63 21.01 o
6 3 1 114.24 112.69 6.82 o
7 3 1 391.41 360.66 16.06 o
8 3 1 38.03 59.38 7.13 o
-8 4 1 88.16 50.16 9.72 o
-7 4 1 311.79 354.02 22.28 o
-6 4 1 110.23 80.19 7.37 o
-5 4 1 504.56 483.14 17.90 o
-4 4 1 20.41 21.43 5.16 o
-3 4 1 209.95 165.08 16.92 o
-2 4 1 1513.42 1366.04 27.21 o
-1 4 1 346.50 376.20 20.42 o
0 4 1 203.55 165.64 7.77 o
1 4 1 4848.42 4612.55 49.82 o
2 4 1 348.44 354.43 15.80 o
3 4 1 94.61 74.49 9.07 o
4 4 1 257.69 234.21 9.10 o
5 4 1 689.33 675.06 14.84 o
6 4 1 360.41 390.13 13.87 o
7 4 1 171.07 218.56 12.81 o
8 4 1 7.03 18.48 5.26 o
-8 5 1 210.00 196.50 16.37 o
-7 5 1 56.12 65.20 8.80 o
-6 5 1 896.27 868.17 28.92 o
-5 5 1 41.70 32.19 8.42 o
-4 5 1 402.71 493.04 16.48 o
-3 5 1 2565.26 2516.26 66.33 o
-2 5 1 1151.58 1089.34 38.88 o
-1 5 1 13.48 10.68 5.18 o
0 5 1 7367.99 6312.93 58.11 o
1 5 1 5594.53 5076.48 57.54 o
2 5 1 1510.18 1436.04 24.23 o
3 5 1 8.67 41.55 12.49 o
4 5 1 831.78 883.36 14.05 o
5 5 1 1146.67 1351.00 21.37 o
6 5 1 114.91 123.97 10.61 o
7 5 1 7.48 12.41 4.84 o
8 5 1 316.73 308.79 29.24 o
-8 6 1 1.96 -6.19 6.19 o
-7 6 1 1.85 8.65 4.10 o
-6 6 1 150.77 181.94 14.68 o
-5 6 1 114.22 92.68 18.97 o
-4 6 1 752.93 878.94 28.48 o
-3 6 1 2076.84 2188.00 65.63 o
-2 6 1 1005.55 932.95 39.57 o
-1 6 1 167.47 148.26 9.35 o
0 6 1 1579.95 1348.40 27.25 o
1 6 1 4227.86 4275.19 107.43 o
2 6 1 4550.70 4711.80 55.81 o
3 6 1 324.31 343.51 20.08 o
4 6 1 1301.04 1501.79 18.78 o
5 6 1 5.21 11.64 4.39 o
6 6 1 218.46 219.89 13.88 o
7 6 1 0.52 2.50 2.93 o
8 6 1 6.90 16.56 6.14 o
-8 7 1 37.77 37.08 8.35 o
-7 7 1 357.14 355.84 18.52 o
-6 7 1 238.57 204.60 15.63 o
-5 7 1 294.48 292.82 21.32 o
-4 7 1 94.79 139.77 9.16 o
-3 7 1 909.66 830.13 44.34 o
-2 7 1 434.55 352.65 19.81 o
-1 7 1 2087.75 2081.17 42.69 o
0 7 1 2021.85 1903.39 100.94 o
1 7 1 3343.29 3129.07 51.47 o
2 7 1 207.34 111.75 8.81 o
3 7 1 2888.60 3007.93 154.96 o
4 7 1 1532.47 1653.52 23.31 o
5 7 1 330.76 409.85 17.53 o
6 7 1 187.74 222.80 13.99 o
7 7 1 29.73 28.33 6.23 o
8 7 1 48.53 47.47 8.52 o
-7 8 1 15.12 28.70 6.12 o
-6 8 1 95.20 92.07 14.76 o
-5 8 1 12.96 11.71 10.60 o
-4 8 1 71.24 74.98 7.58 o
-3 8 1 88.92 87.20 6.50 o
-2 8 1 1066.56 1194.25 37.87 o
-1 8 1 4.55 0.97 4.95 o
0 8 1 26.65 11.83 7.12 o
1 8 1 6.83 8.26 4.11 o
2 8 1 2134.43 2112.91 43.81 o
3 8 1 8.71 19.77 4.34 o
4 8 1 725.33 878.15 21.58 o
5 8 1 133.79 131.01 12.99 o
6 8 1 6.58 3.66 4.34 o
7 8 1 3.98 1.29 1.81 o
-7 9 1 147.73 123.67 15.98 o
-6 9 1 270.88 221.78 16.82 o
-5 9 1 421.72 405.74 24.52 o
-4 9 1 87.44 123.51 9.12 o
-3 9 1 34.68 14.94 3.75 o
-2 9 1 3258.02 3312.69 65.97 o
-1 9 1 1242.86 1061.21 63.82 o
0 9 1 423.57 430.79 61.34 o
1 9 1 406.32 538.76 25.52 o
2 9 1 6232.28 6731.45 116.48 o
3 9 1 4519.26 4583.45 58.68 o
4 9 1 573.88 608.98 15.33 o
5 9 1 334.61 400.38 26.58 o
6 9 1 9.17 17.19 6.04 o
7 9 1 124.46 113.39 13.39 o
-7 10 1 2.10 11.94 12.72 o
-6 10 1 134.79 123.72 12.89 o
-5 10 1 104.99 155.76 19.69 o
-4 10 1 4.73 2.36 5.75 o
-3 10 1 420.87 487.41 20.50 o
-2 10 1 109.78 112.84 6.33 o
-1 10 1 18.98 36.00 12.84 o
0 10 1 72.56 60.58 10.21 o
1 10 1 69.75 65.91 11.22 o
2 10 1 181.00 165.68 10.08 o
3 10 1 106.45 111.23 6.42 o
4 10 1 164.04 237.15 10.38 o
5 10 1 1.44 8.31 7.39 o
6 10 1 1.36 17.27 7.15 o
7 10 1 6.45 7.93 4.50 o
-7 11 1 97.58 77.05 8.11 o
-6 11 1 394.82 390.33 28.06 o
-5 11 1 103.65 101.83 16.52 o
-4 11 1 89.57 89.66 10.72 o
-3 11 1 171.57 117.02 8.91 o
-2 11 1 788.96 665.42 12.35 o
-1 11 1 2420.23 2517.01 21.83 o
0 11 1 9.64 -1.46 3.79 o
1 11 1 508.75 574.75 13.85 o
2 11 1 1089.44 1204.44 35.13 o
3 11 1 3082.59 3258.29 34.81 o
4 11 1 2538.18 2661.35 34.71 o
5 11 1 14.41 17.59 10.69 o
6 11 1 31.21 21.94 5.33 o
7 11 1 175.64 174.12 15.65 o
-7 12 1 42.89 52.42 11.91 o
-6 12 1 3.12 -1.12 8.70 o
-5 12 1 40.42 37.24 12.29 o
-4 12 1 30.37 18.94 7.00 o
-3 12 1 0.51 1.77 7.39 o
-2 12 1 3.14 3.10 2.75 o
-1 12 1 6.14 5.72 2.65 o
0 12 1 12.61 19.02 2.79 o
1 12 1 2.32 10.74 4.01 o
2 12 1 499.53 500.76 14.85 o
3 12 1 371.20 401.62 12.79 o
4 12 1 62.18 40.41 5.85 o
5 12 1 79.53 66.64 13.40 o
6 12 1 50.68 53.06 11.16 o
7 12 1 26.49 32.57 7.07 o
-7 13 1 16.52 2.41 4.68 o
-6 13 1 462.85 463.57 17.64 o
-5 13 1 130.26 151.93 20.01 o
-4 13 1 142.89 138.50 20.94 o
-3 13 1 262.49 200.61 10.47 o
-2 13 1 145.37 140.44 6.51 o
-1 13 1 1148.02 1238.45 15.96 o
0 13 1 226.01 245.72 7.31 o
1 13 1 1023.31 1080.22 15.44 o
2 13 1 698.94 843.37 16.87 o
3 13 1 1194.32 1300.02 22.77 o
4 13 1 560.65 497.17 16.62 o
5 13 1 11.14 18.88 10.16 o
6 13 1 32.94 22.85 5.10 o
-6 14 1 70.05 64.50 6.78 o
-5 14 1 63.38 56.69 8.89 o
-4 14 1 5.31 3.83 5.12 o
-3 14 1 144.84 136.13 9.91 o
-2 14 1 164.55 160.44 7.19 o
-1 14 1 9.59 20.10 3.90 o
0 14 1 4.43 2.72 2.40 o
1 14 1 293.26 302.55 8.94 o
2 14 1 567.37 580.38 15.41 o
3 14 1 38.18 35.90 4.89 o
4 14 1 89.62 84.37 8.15 o
5 14 1 294.70 318.30 24.79 o
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-1 0 8 505.76 528.17 26.57 o
0 0 8 306.98 297.11 15.38 o
1 0 8 782.61 842.52 19.55 o
2 0 8 449.32 497.06 15.29 o
3 0 8 2.13 -4.17 4.17 o
4 0 8 341.02 338.40 19.06 o
-5 1 8 54.67 36.43 6.98 o
-4 1 8 121.99 123.20 13.82 o
-3 1 8 77.52 91.25 11.70 o
-2 1 8 37.95 31.89 8.26 o
-1 1 8 121.69 114.12 10.96 o
0 1 8 248.60 235.28 8.65 o
1 1 8 9.88 11.62 3.75 o
2 1 8 12.08 11.02 3.33 o
3 1 8 2.49 0.47 3.30 o
4 1 8 56.17 46.03 6.07 o
-5 2 8 17.45 24.76 5.49 o
-4 2 8 372.86 444.97 14.65 o
-3 2 8 880.57 937.93 23.43 o
-2 2 8 82.80 80.36 8.78 o
-1 2 8 2.26 1.24 6.25 o
0 2 8 13.06 5.72 3.35 o
1 2 8 630.77 655.48 13.87 o
2 2 8 201.63 222.38 7.51 o
3 2 8 317.79 325.69 14.67 o
4 2 8 122.06 116.12 8.47 o
-5 3 8 2.11 -5.05 5.05 o
-4 3 8 473.19 464.29 14.71 o
-3 3 8 73.20 79.43 8.39 o
-2 3 8 454.04 477.35 16.48 o
-1 3 8 18.38 6.74 5.19 o
0 3 8 86.98 112.11 7.59 o
1 3 8 373.77 395.37 11.14 o
2 3 8 25.53 27.95 3.77 o
3 3 8 1.56 5.02 3.25 o
4 3 8 73.80 60.68 9.03 o
-5 4 8 13.87 6.51 12.34 o
-4 4 8 764.36 918.10 25.00 o
-3 4 8 84.37 96.97 8.55 o
-2 4 8 0.96 5.67 5.61 o
-1 4 8 127.48 167.18 12.28 o
0 4 8 833.37 827.41 25.07 o
1 4 8 559.78 554.01 14.30 o
2 4 8 38.40 39.21 4.17 o
3 4 8 86.52 77.14 5.84 o
4 4 8 190.72 169.66 11.91 o
-5 5 8 180.69 180.48 9.91 o
-4 5 8 2.98 19.34 6.42 o
-3 5 8 308.38 372.33 41.64 o
-2 5 8 162.11 163.80 13.03 o
-1 5 8 46.89 52.74 8.57 o
0 5 8 422.21 438.05 19.99 o
1 5 8 89.46 97.24 7.19 o
2 5 8 137.42 123.50 7.34 o
3 5 8 107.74 91.96 7.23 o
4 5 8 63.00 60.53 6.70 o
-5 6 8 75.26 77.07 10.45 o
-4 6 8 35.68 53.19 8.15 o
-3 6 8 391.29 455.71 30.77 o
-2 6 8 24.96 42.71 9.34 o
-1 6 8 426.92 478.55 29.44 o
0 6 8 1028.55 1068.01 31.16 o
1 6 8 57.92 50.70 5.41 o
2 6 8 194.63 184.22 8.42 o
3 6 8 31.03 22.60 4.89 o
4 6 8 194.31 167.77 17.50 o
-4 7 8 10.47 21.73 8.14 o
-3 7 8 153.65 169.44 15.15 o
-2 7 8 197.50 225.48 21.17 o
-1 7 8 272.55 244.79 19.40 o
0 7 8 119.11 101.33 8.28 o
1 7 8 22.41 17.72 4.14 o
2 7 8 130.87 134.22 7.17 o
3 7 8 0.81 1.31 3.69 o
4 7 8 45.88 36.46 4.40 o
-4 8 8 5.65 8.78 8.36 o
-3 8 8 36.57 47.88 7.93 o
-2 8 8 474.75 523.18 27.77 o
-1 8 8 766.78 910.88 34.74 o
0 8 8 229.59 261.45 15.04 o
1 8 8 486.02 464.88 17.72 o
2 8 8 3.03 2.17 6.48 o
3 8 8 50.14 40.29 5.05 o
4 8 8 121.74 98.77 5.97 o
-4 9 8 0.31 1.64 5.95 o
-3 9 8 68.37 65.63 7.76 o
-2 9 8 2.97 25.71 9.36 o
-1 9 8 33.18 19.26 9.10 o
0 9 8 322.49 308.91 11.75 o
1 9 8 78.54 92.44 14.31 o
2 9 8 153.22 141.05 9.54 o
3 9 8 151.20 145.14 9.19 o
-4 10 8 0.13 3.80 5.38 o
-3 10 8 83.49 56.16 9.95 o
-2 10 8 1086.01 1143.70 36.85 o
-1 10 8 489.00 519.36 24.51 o
0 10 8 187.37 192.00 11.19 o
1 10 8 2.98 1.10 6.84 o
2 10 8 128.43 125.15 7.31 o
3 10 8 351.69 370.76 12.51 o
-3 11 8 26.49 15.95 7.16 o
-2 11 8 29.81 27.23 8.11 o
-1 11 8 2.60 -1.28 3.60 o
0 11 8 4.20 -2.09 6.77 o
1 11 8 1.08 -5.35 6.97 o
2 11 8 18.35 15.98 12.62 o
3 11 8 36.15 31.19 7.34 o
-3 12 8 31.35 6.75 4.63 o
-2 12 8 310.47 315.23 17.69 o
-1 12 8 521.41 549.45 22.83 o
0 12 8 109.73 109.14 7.74 o
1 12 8 45.83 42.81 8.05 o
2 12 8 82.34 106.66 12.62 o
-2 13 8 4.95 4.39 3.75 o
-1 13 8 2.23 6.90 5.30 o
0 13 8 30.98 41.09 8.01 o
1 13 8 51.16 55.15 7.82 o
2 13 8 9.10 9.40 5.94 o
-1 14 8 289.40 327.79 16.88 o
0 14 8 109.59 112.72 10.92 o
-4 1 9 246.73 265.34 11.46 o
-3 1 9 838.24 926.02 22.79 o
-2 1 9 126.49 129.39 7.43 o
-1 1 9 16.40 11.06 6.83 o
0 1 9 91.43 79.34 9.81 o
1 1 9 945.67 999.09 26.07 o
2 1 9 713.79 731.20 17.75 o
3 1 9 66.54 69.39 9.14 o
-4 2 9 121.68 88.68 7.94 o
-3 2 9 12.57 27.71 4.87 o
-2 2 9 170.87 177.58 9.48 o
-1 2 9 11.75 7.18 6.74 o
0 2 9 165.15 163.21 12.25 o
1 2 9 34.47 43.40 4.79 o
2 2 9 38.79 32.88 5.10 o
3 2 9 5.17 -5.17 5.17 o
-4 3 9 5.42 2.79 6.23 o
-3 3 9 522.29 585.15 25.23 o
-2 3 9 407.87 419.26 20.87 o
-1 3 9 17.02 18.71 7.20 o
0 3 9 61.76 67.72 6.64 o
1 3 9 435.73 422.03 12.73 o
2 3 9 318.29 306.02 10.52 o
3 3 9 147.75 128.58 8.19 o
-4 4 9 16.00 7.16 6.34 o
-3 4 9 1.99 -4.64 6.74 o
-2 4 9 166.81 188.67 12.84 o
-1 4 9 25.17 24.30 6.54 o
0 4 9 341.74 333.65 21.13 o
1 4 9 102.51 104.41 7.25 o
2 4 9 26.35 21.18 5.88 o
3 4 9 162.76 133.47 8.42 o
-3 5 9 65.36 68.31 10.58 o
-2 5 9 359.69 401.22 21.77 o
-1 5 9 230.64 254.02 11.67 o
0 5 9 84.99 91.72 7.21 o
1 5 9 77.43 74.66 5.55 o
2 5 9 240.81 205.68 8.44 o
3 5 9 29.34 18.75 5.45 o
-3 6 9 24.98 27.19 7.53 o
-2 6 9 161.10 207.99 15.01 o
-1 6 9 80.87 79.47 10.82 o
0 6 9 246.49 228.56 16.40 o
1 6 9 67.22 56.70 7.21 o
2 6 9 2.02 2.37 3.91 o
-3 7 9 63.89 77.08 8.81 o
-2 7 9 132.35 123.46 13.71 o
-1 7 9 213.40 239.91 22.84 o
0 7 9 308.97 326.73 29.83 o
1 7 9 182.32 162.25 9.50 o
2 7 9 93.38 82.91 11.89 o
-2 8 9 0.82 0.97 2.72 o
-1 8 9 11.91 5.16 3.92 o
0 8 9 48.91 53.02 10.20 o
1 8 9 313.01 212.49 17.64 o
2 8 9 45.28 37.49 7.71 o
-2 9 9 20.55 14.32 5.42 o
-1 9 9 208.41 216.61 21.57 o
0 9 9 469.71 426.53 20.87 o
1 9 9 2.18 6.02 5.97 o
-1 10 9 8.93 8.73 6.53 o
0 10 9 121.18 89.69 10.54 o
1 10 9 113.62 124.93 11.12 o
-1 0 10 198.05 177.63 14.01 o
0 0 10 9.46 -1.33 7.68 o
1 0 10 18.58 14.79 6.16 o
-1 1 10 156.06 159.49 9.27 o
0 1 10 2.72 -7.13 7.13 o
-1 2 10 28.75 15.43 6.96 o
0 2 10 17.46 12.62 4.87 o
-1 3 10 21.00 17.16 6.74 o
0 3 10 20.38 22.25 6.20 o
;
_cod_data_source_file wm2773.cif
_cod_data_source_block I
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_database_code 2238813
loop_
_symmetry_equiv_pos_as_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_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
Cu Cu1 0.5000 0.5000 0.5000 0.0301(3) Uani d S 1 2
Cl Cl1 0.2765(2) 0.45641(8) 0.65130(12) 0.0843(6) Uani d . 1 1
N N1 0.3864(4) 0.45022(13) 0.3140(3) 0.0271(6) Uani d . 1 1
N N2 0.2163(4) 0.37951(14) 0.1669(3) 0.0298(6) Uani d . 1 1
C C5 -0.0735(5) 0.33960(18) 0.0315(4) 0.0321(7) Uani d . 1 1
C C7 -0.1896(5) 0.28533(19) -0.0109(4) 0.0370(8) Uani d . 1 1
H H7 -0.2996 0.2937 -0.0704 0.044 Uiso calc R 1 1
C C4 0.0884(4) 0.32493(17) 0.1230(4) 0.0292(7) Uani d . 1 1
C C1 0.2452(5) 0.40602(17) 0.3112(4) 0.0305(7) Uani d . 1 1
H H1 0.1762 0.3950 0.3976 0.037 Uiso calc R 1 1
C C2 0.4488(5) 0.45081(18) 0.1632(4) 0.0348(8) Uani d . 1 1
H H2 0.5475 0.4769 0.1295 0.042 Uiso calc R 1 1
C C8 -0.1471(5) 0.21907(18) 0.0325(4) 0.0358(8) Uani d . 1 1
C C11 0.1388(5) 0.25940(17) 0.1680(4) 0.0296(7) Uani d . 1 1
C C10 0.0168(5) 0.20712(18) 0.1221(4) 0.0345(8) Uani d . 1 1
H H10 0.0461 0.1630 0.1525 0.041 Uiso calc R 1 1
C C12 0.3186(5) 0.2443(2) 0.2602(4) 0.0399(9) Uani d . 1 1
H H12A 0.3064 0.2570 0.3681 0.060 Uiso calc R 1 1
H H12B 0.4189 0.2695 0.2171 0.060 Uiso calc R 1 1
H H12C 0.3452 0.1968 0.2543 0.060 Uiso calc R 1 1
C C6 -0.1178(5) 0.41059(19) -0.0233(5) 0.0430(9) Uani d . 1 1
H H6A -0.1165 0.4405 0.0657 0.065 Uiso calc R 1 1
H H6B -0.2395 0.4114 -0.0760 0.065 Uiso calc R 1 1
H H6C -0.0256 0.4251 -0.0946 0.065 Uiso calc R 1 1
C C9 -0.2722(6) 0.1608(2) -0.0181(6) 0.0521(10) Uani d . 1 1
H H9A -0.2241 0.1196 0.0282 0.078 Uiso calc R 1 1
H H9B -0.2757 0.1569 -0.1306 0.078 Uiso calc R 1 1
H H9C -0.3965 0.1687 0.0160 0.078 Uiso calc R 1 1
C C3 0.3455(5) 0.40795(19) 0.0722(4) 0.0372(8) Uani d . 1 1
H H3 0.3590 0.3993 -0.0341 0.045 Uiso calc R 1 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 0.0369(4) 0.0328(4) 0.0208(4) -0.0118(3) 0.0032(3) -0.0030(3)
Cl1 0.1018(10) 0.1223(12) 0.0307(5) -0.0855(9) 0.0242(5) -0.0249(6)
N1 0.0296(14) 0.0288(14) 0.0230(13) -0.0028(11) 0.0024(10) -0.0001(11)
N2 0.0329(14) 0.0316(15) 0.0252(13) -0.0094(12) 0.0043(11) -0.0045(11)
C5 0.0282(16) 0.0331(18) 0.0352(17) -0.0009(14) 0.0049(13) -0.0074(15)
C7 0.0271(17) 0.042(2) 0.042(2) -0.0025(15) -0.0027(14) -0.0063(16)
C4 0.0296(16) 0.0339(17) 0.0242(15) -0.0089(14) 0.0044(12) -0.0074(14)
C1 0.0339(17) 0.0350(17) 0.0229(15) -0.0094(14) 0.0042(13) -0.0035(13)
C2 0.0401(19) 0.0388(19) 0.0259(17) -0.0128(15) 0.0050(14) -0.0009(14)
C8 0.0323(18) 0.0363(19) 0.0391(19) -0.0084(15) 0.0041(14) -0.0085(15)
C11 0.0331(17) 0.0327(18) 0.0234(16) -0.0054(14) 0.0045(13) -0.0011(13)
C10 0.0372(19) 0.0314(18) 0.0354(18) -0.0055(15) 0.0057(14) -0.0022(15)
C12 0.042(2) 0.042(2) 0.0352(19) -0.0074(16) -0.0045(15) 0.0033(16)
C6 0.038(2) 0.036(2) 0.055(2) 0.0018(16) -0.0016(17) -0.0028(17)
C9 0.042(2) 0.043(2) 0.071(3) -0.0121(18) -0.0017(19) -0.012(2)
C3 0.045(2) 0.046(2) 0.0213(16) -0.0150(17) 0.0087(14) -0.0058(15)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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
N1 Cu1 N1 3_666 . 180.00(13)
N1 Cu1 Cl1 3_666 3_666 89.56(8)
N1 Cu1 Cl1 . 3_666 90.44(8)
N1 Cu1 Cl1 3_666 . 90.44(8)
N1 Cu1 Cl1 . . 89.56(8)
Cl1 Cu1 Cl1 3_666 . 180.00(7)
C1 N1 C2 . . 105.5(3)
C1 N1 Cu1 . . 127.8(2)
C2 N1 Cu1 . . 126.5(2)
C1 N2 C3 . . 107.4(3)
C1 N2 C4 . . 126.4(3)
C3 N2 C4 . . 125.8(3)
N1 C1 N2 . . 110.8(3)
N1 C1 H1 . . 124.6
N2 C1 H1 . . 124.6
C3 C2 N1 . . 109.8(3)
C3 C2 H2 . . 125.1
N1 C2 H2 . . 125.1
C2 C3 N2 . . 106.6(3)
C2 C3 H3 . . 126.7
N2 C3 H3 . . 126.7
C11 C4 C5 . . 123.0(3)
C11 C4 N2 . . 117.9(3)
C5 C4 N2 . . 119.1(3)
C7 C5 C4 . . 117.0(3)
C7 C5 C6 . . 121.4(3)
C4 C5 C6 . . 121.5(3)
C5 C6 H6A . . 109.5
C5 C6 H6B . . 109.5
H6A C6 H6B . . 109.5
C5 C6 H6C . . 109.5
H6A C6 H6C . . 109.5
H6B C6 H6C . . 109.5
C8 C7 C5 . . 122.4(3)
C8 C7 H7 . . 118.8
C5 C7 H7 . . 118.8
C10 C8 C7 . . 118.3(3)
C10 C8 C9 . . 120.1(3)
C7 C8 C9 . . 121.6(3)
C8 C9 H9A . . 109.5
C8 C9 H9B . . 109.5
H9A C9 H9B . . 109.5
C8 C9 H9C . . 109.5
H9A C9 H9C . . 109.5
H9B C9 H9C . . 109.5
C8 C10 C11 . . 121.9(3)
C8 C10 H10 . . 119.0
C11 C10 H10 . . 119.0
C4 C11 C10 . . 117.4(3)
C4 C11 C12 . . 122.1(3)
C10 C11 C12 . . 120.5(3)
C11 C12 H12A . . 109.5
C11 C12 H12B . . 109.5
H12A C12 H12B . . 109.5
C11 C12 H12C . . 109.5
H12A C12 H12C . . 109.5
H12B C12 H12C . . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Cu1 N1 3_666 2.004(3)
Cu1 N1 . 2.004(3)
Cu1 Cl1 3_666 2.2684(10)
Cu1 Cl1 . 2.2684(10)
N1 C1 . 1.334(4)
N1 C2 . 1.378(4)
N2 C1 . 1.343(4)
N2 C3 . 1.374(4)
N2 C4 . 1.451(4)
C1 H1 . 0.9300
C2 C3 . 1.345(5)
C2 H2 . 0.9300
C3 H3 . 0.9300
C4 C11 . 1.392(5)
C4 C5 . 1.395(5)
C5 C7 . 1.393(5)
C5 C6 . 1.507(5)
C6 H6A . 0.9600
C6 H6B . 0.9600
C6 H6C . 0.9600
C7 C8 . 1.390(5)
C7 H7 . 0.9300
C8 C10 . 1.388(5)
C8 C9 . 1.509(5)
C9 H9A . 0.9600
C9 H9B . 0.9600
C9 H9C . 0.9600
C10 C11 . 1.396(5)
C10 H10 . 0.9300
C11 C12 . 1.504(5)
C12 H12A . 0.9600
C12 H12B . 0.9600
C12 H12C . 0.9600
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C1 H1 Cl1 0.93 2.55 3.060(4) 115
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
Cl1 Cu1 N1 C1 3_666 174.6(3)
Cl1 Cu1 N1 C1 . -5.4(3)
Cl1 Cu1 N1 C2 3_666 0.1(3)
Cl1 Cu1 N1 C2 . -179.9(3)
C2 N1 C1 N2 . -0.3(4)
Cu1 N1 C1 N2 . -175.7(2)
C3 N2 C1 N1 . 0.1(4)
C4 N2 C1 N1 . 173.2(3)
C1 N1 C2 C3 . 0.4(4)
Cu1 N1 C2 C3 . 175.9(2)
N1 C2 C3 N2 . -0.3(4)
C1 N2 C3 C2 . 0.1(4)
C4 N2 C3 C2 . -173.0(3)
C1 N2 C4 C11 . -74.2(4)
C3 N2 C4 C11 . 97.6(4)
C1 N2 C4 C5 . 109.1(4)
C3 N2 C4 C5 . -79.1(4)
C11 C4 C5 C7 . 1.9(5)
N2 C4 C5 C7 . 178.4(3)
C11 C4 C5 C6 . -176.2(3)
N2 C4 C5 C6 . 0.3(5)
C4 C5 C7 C8 . -1.1(5)
C6 C5 C7 C8 . 177.1(4)
C5 C7 C8 C10 . 0.4(5)
C5 C7 C8 C9 . -178.4(4)
C7 C8 C10 C11 . -0.5(5)
C9 C8 C10 C11 . 178.3(3)
C5 C4 C11 C10 . -2.0(5)
N2 C4 C11 C10 . -178.6(3)
C5 C4 C11 C12 . 177.0(3)
N2 C4 C11 C12 . 0.4(5)
C8 C10 C11 C4 . 1.2(5)
C8 C10 C11 C12 . -177.8(3)