Bis[1,3-bis(diphenylphosphanyl)propane]copper(I) tetrachloridogallate(III)
Wang, Nian-Nian; Hu, Feng; Duan, Tai-Ke; Chen, Qun; Zhang, Qian-Feng; Acta Crystallographica Section E 68 (2012) m870–; doi:10.1107/S1600536812024269

data_2235680
_publ_section_title
;
 Bis[1,3-bis(diphenylphosphanyl)propane]copper(I)
 tetrachloridogallate(III)
;
_journal_coeditor_code           XU5551
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m870
_journal_paper_doi               10.1107/S1600536812024269
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu (C27 H26 P2)2] [Ga Cl4]'
_chemical_formula_moiety         'C54 H52 Cu P4 +, Cl4 Ga -'
_chemical_formula_sum            'C54 H52 Cl4 Cu Ga P4'
_chemical_formula_weight         1099.90
_chemical_name_systematic
;
Bis[1,3-bis(diphenylphosphanyl)propane]copper(I) tetrachloridogallate(III)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 99.424(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.077(4)
_cell_length_b                   11.200(2)
_cell_length_c                   22.605(5)
_cell_measurement_reflns_used    2316
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.58
_cell_measurement_theta_min      2.27
_cell_volume                     5264.2(18)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0517
_diffrn_reflns_av_sigmaI/netI    0.0729
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            32381
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    1.275
_exptl_absorpt_correction_T_max  0.8939
_exptl_absorpt_correction_T_min  0.6294
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.850
_refine_diff_density_min         -0.757
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         12058
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1122
_refine_ls_R_factor_gt           0.0553
_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^)+(0.0702P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1335
_refine_ls_wR_factor_ref         0.1586
_reflns_number_gt                6644
_reflns_number_total             12058
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5551.cif
_cod_data_source_block           I
_cod_original_cell_volume        5264.3(18)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2235680
_cod_database_fobs_code          2235680