<i>cyclo</i>-Tetrakis{μ-2,2'-dimethyl-1,1'-[2,2-bis(bromomethyl)propane-1,3-diyl]di(1<i>H</i>-benzimidazole)-κ^2^<i>N</i>^3^:<i>N</i>^3'^}tetrakis[bromidocopper(I)]
Wang, Xing; Liu, Chun-Bo; Yan, Yong-Sheng; Wang, Shen-Tang; Liu, Ling; Acta Crystallographica Section E 68 (2012) m153–; doi:10.1107/S160053681200102X

data_2233513
_publ_section_title
;
 <i>cyclo</i>-Tetrakis{\m-2,2'-dimethyl-1,1'-[2,2-bis(bromomethyl)propane-1,3-diyl]di(1<i>H</i>-benzimidazole)-\k^2^<i>N</i>^3^:<i>N</i>^3'^}tetrakis[bromidocopper(I)]
;
_journal_coeditor_code           IM2344
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m153
_journal_paper_doi               10.1107/S160053681200102X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu4 Br4 (C21 H22 Br2 N4)4]'
_chemical_formula_moiety         'C84 H88 Br12 Cu4 N16'
_chemical_formula_sum            'C84 H88 Br12 Cu4 N16'
_chemical_formula_weight         2534.78
_chemical_name_systematic
;
<i>cyclo</i>-Tetrakis{\m-2,2'-dimethyl-1,1'-[2,2-bis(bromomethyl)propane-1,3-
diyl]di(1<i>H</i>-benzimidazole)-
\k^2^<i>N</i>^3^:<i>N</i>^3'^}tetrakis[bromidocopper(I)]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.75(3)
_cell_angle_beta                 84.88(3)
_cell_angle_gamma                89.54(3)
_cell_formula_units_Z            1
_cell_length_a                   11.585(2)
_cell_length_b                   12.597(3)
_cell_length_c                   15.273(3)
_cell_measurement_reflns_used    8554
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0267
_cell_measurement_theta_min      3.3027
_cell_volume                     2169.3(8)
_computing_cell_refinement       'CrystalClear (Rigaku, 2007)'
_computing_data_collection       'CrystalClear (Rigaku, 2007)'
_computing_data_reduction        'CrystalClear (Rigaku, 2007)'
_computing_molecular_graphics
'CrystalClear (Rigaku, 2007) and <i>DIAMOND</i> (Brandenburg, 1998)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type
'Rigaku <b>DIFFRACTOMETER NAME?</b> CCD area-detector'
_diffrn_measurement_method       '\w scans'
_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  0.0405
_diffrn_reflns_av_sigmaI/netI    0.0750
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15281
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.12
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.548
_exptl_absorpt_correction_T_max  0.535
_exptl_absorpt_correction_T_min  0.458
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.940
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.600
_refine_diff_density_min         -3.270
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         7799
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.1005
_refine_ls_R_factor_gt           0.0791
_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^)+(0.0217P)^2^+38.1476P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1670
_refine_ls_wR_factor_ref         0.1769
_reflns_number_gt                5648
_reflns_number_total             7799
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            im2344.cif
_cod_data_source_block           I
_cod_original_cell_volume        2169.4(8)
_cod_database_code               2233513
_cod_database_fobs_code          2233513