Hexa-μ-chlorido-μ~4~-oxido-tetrakis({1-[(pyridin-2-yl)methyl]-1<i>H</i>-benzimidazole-κ<i>N</i>^3^}copper(II))
Li, Hui; Jiang, Hongshi; Sun, Hong; Acta Crystallographica Section E 67 (2011) m1372–; doi:10.1107/S1600536811035252

data_2231883
_publ_section_title
;
 Hexa-\m-chlorido-\m~4~-oxido-tetrakis({1-[(pyridin-2-yl)methyl]-1<i>H</i>-benzimidazole-\k<i>N</i>^3^}copper(II))
;
_journal_coeditor_code           HB6384
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1372
_journal_paper_doi               10.1107/S1600536811035252
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu4 Cl6 O (C13 H11 N3)4]'
_chemical_formula_moiety         'C52 H44 Cl6 Cu4 N12 O'
_chemical_formula_sum            'C52 H44 Cl6 Cu4 N12 O'
_chemical_formula_weight         1319.85
_chemical_name_systematic
;
Hexa-\m-chlorido-\m~4~-oxido-tetrakis({1-[(pyridin-2-yl)methyl]-
1<i>H</i>-benzimidazole-\k<i>N</i>^3^}copper(II))
;
_space_group_IT_number           82
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.8532(12)
_cell_length_b                   13.8532(12)
_cell_length_c                   14.507(3)
_cell_measurement_reflns_used    3492
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25.2503
_cell_measurement_theta_min      2.8081
_cell_volume                     2784.1(7)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_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 9
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
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_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7149
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_exptl_absorpt_coefficient_mu    1.845
_exptl_absorpt_correction_T_max  0.691
_exptl_absorpt_correction_T_min  0.637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2005)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1332
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
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_refine_diff_density_min         -0.172
_refine_ls_abs_structure_details 'Flack (1983), 1172 Friedel pairs'
_refine_ls_abs_structure_Flack   0.005(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     170
_refine_ls_number_reflns         2467
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0280
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0286P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0580
_refine_ls_wR_factor_ref         0.0623
_reflns_number_gt                2178
_reflns_number_total             2467
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6384.cif
_cod_data_source_block           I
_cod_original_cell_volume        2784.1(6)
_cod_database_code               2231883
_cod_database_fobs_code          2231883