Crystal structure of (m3-bromo)-(m2-bromo)-[m2-2,2-bis(bromomethyl)-1,1'-(1,2-propanediyl)bis(2-methylbenzimidazol)-k2(N:N')]dicopper(I), Cu2(C21H22Br2N4)Br2
Hong-Ye Bai; Dao-Cheng Xia; Jian-Fang Ma; Zeitschrift für Kristallographie - New Crystal Structures 225 (2010) 101–; doi:

data_8102615
_publ_section_title
;
 Crystal structure of
 (m3-bromo)-(m2-bromo)-[m2-2,2-bis(bromomethyl)-1,1'-(1,2-propanediyl)bis(2-methylbenzimidazol)-k2(N:N')]dicopper(I),
 Cu2(C21H22Br2N4)Br2
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              101
_journal_volume                  225
_journal_year                    2010
_chemical_formula_moiety         'C21 H22 Br4 Cu2 N4'
_chemical_formula_sum            'C21 H22 Br4 Cu2 N4'
_chemical_formula_weight         777.15
_chemical_name_systematic
;
Poly[<i>\m</i>~3~-bromido-<i>m</i>~2~-bromido-[<i>\m</i>~2~-2,2-
bis(bromomethyl)-1,1'-(1,2-propanediyl)bis(2-methylbenzimidazol)-\
<i>\k</i>~2~(N:<i>N</i>']-dicopper(I)]

;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 133.1850(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.738(3)
_cell_length_b                   10.2118(4)
_cell_length_c                   21.417(5)
_cell_measurement_reflns_used    5818
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.3
_cell_measurement_theta_min      4.3
_cell_volume                     4742.3(12)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_sigmaI/netI    0.0932
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            23247
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.26
_diffrn_reflns_theta_min         4.30
_exptl_absorpt_coefficient_mu    8.551
_exptl_absorpt_correction_T_max  0.264
_exptl_absorpt_correction_T_min  0.147
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.177
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2992
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.639
_refine_diff_density_rms         0.09
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.822
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         5816
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.822
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0331
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0261P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0530
_refine_ls_wR_factor_ref         0.0592
_reflns_number_gt                3084
_reflns_number_total             5816
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2850.cff
_cod_data_source_block           c2c
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        4742.4(12)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               8102615