Di-μ~3~-bromo-dibromotetrakis[μ-diphenyl(2-pyridyl)phosphine)]tetracopper(I) dichloromethane hexasolvate
Zhou, Jian-Liang; Li, Yi-Zhi; Zheng, He-Gen; Xin, Xin-Quan; Xu, Lin-Lin; Acta Crystallographica Section E 59 (2003) m176–m178; doi:10.1107/S1600536803005725

data_2202122
_publ_section_title
;Di-\m~3~-bromo-dibromotetrakis[\m-diphenyl(2-pyridyl)phosphine)]tetracopper(I)
 dichloromethane hexasolvate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m176
_journal_page_last               m178
_journal_paper_doi               10.1107/S1600536803005725
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Cu4 Br4 (C17 H14 N P)4], 6C H2 Cl2'
_chemical_formula_moiety         'C68 H56 Br4 Cu4 N4 P4, 6C H2 Cl2'
_chemical_formula_sum            'C74 H68 Br4 Cl12 Cu4 N4 P4'
_chemical_formula_weight         2136.40
_chemical_name_systematic
;Di-\m~3~-bromo-dibromotetrakis[\m-diphenyl(2-pyridyl)phosphine)]tetracopper(I)
hexakisdichloromethane
 solvate
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 104.850(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.8180(10)
_cell_length_b                   17.793(2)
_cell_length_c                   19.292(2)
_cell_measurement_reflns_used    3951
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.15
_cell_measurement_theta_min      2.18
_cell_volume                     4584.8(8)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Bruker SMART CCD area-detector'
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0068
_diffrn_reflns_av_sigmaI/netI    0.0103
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23308
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    3.118
_exptl_absorpt_correction_T_max  0.534
_exptl_absorpt_correction_T_min  0.476
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       strip
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.641
_refine_diff_density_min         -0.735
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         8072
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0319
_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^)+(0.12P)^2^+1.99P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1548
_refine_ls_wR_factor_ref         0.1572
_reflns_number_gt                6838
_reflns_number_total             8072
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6225.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2202122
_cod_database_fobs_code          2202122