Di-μ~2~-chlorido-dichloridobis(dimethylformamide)tetrakis[μ~3~-1-(2-oxidobenzoyl)-2-(2-oxo-2-phenylethanethioyl)hydrazine-1,2-diido]octacopper(II) dimethylformamide disolvate
Liu, Jian-Jun; Liao, Jian-Zhen; Li, Zuo-Yin; Wang, Yao; Huang, Chang-Cang; Acta Crystallographica Section C 69 (2013) 613–615; doi:10.1107/S0108270113012547

data_2018958
_publ_section_title
;
 Di-\m~2~-chlorido-dichloridobis(dimethylformamide)tetrakis[\m~3~-1-(2-oxidobenzoyl)-2-(2-oxo-2-phenylethanethioyl)hydrazine-1,2-diido]octacopper(II)
 dimethylformamide disolvate
;
_journal_coeditor_code           FN3135
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              613
_journal_page_last               615
_journal_paper_doi               10.1107/S0108270113012547
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac
'[Cu8 (C15 H10 N3 O3 S)4 Cl4 (C3 H7 N O)2] , 2C3 H7 N O'
_chemical_formula_moiety         'C66 H54 Cl4 Cu8 N14 O14 S4, 2(C3 H7 N O)'
_chemical_formula_sum            'C72 H68 Cl4 Cu8 N16 O16 S4'
_chemical_formula_weight         2191.78
_chemical_name_systematic
'Di-\m~2~-chlorido-dichloridobis(dimethylformamide)tetrakis[\m~3~-1-(2-oxidobenzoyl)-2-(2-oxo-2-phenylethanethioyl)hydrazine-1,2-diido]octacopper(II) dimethylformamide disolvate'
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.53(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.5672(19)
_cell_length_b                   19.153(4)
_cell_length_c                   23.006(5)
_cell_measurement_reflns_used    31053
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      37.027
_cell_measurement_theta_min      4.825
_cell_volume                     4130.6(16)
_computing_cell_refinement       'APEX2 (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'APEX2 (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.1016
_diffrn_reflns_av_sigmaI/netI    0.1306
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24190
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    2.323
_exptl_absorpt_correction_T_max  0.8515
_exptl_absorpt_correction_T_min  0.3238
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.390
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         7277
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.1370
_refine_ls_R_factor_gt           0.0452
_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^)+(0.0107P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0564
_refine_ls_wR_factor_ref         0.0667
_reflns_number_gt                3279
_reflns_number_total             7277
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fn3135.cif
_cod_data_source_block           I
_cod_original_cell_volume        4130.6(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2018958
_cod_database_fobs_code          2018958