Bis[μ-bis(diphenylphosphino)methane-κ^2^<i>P</i>:<i>P</i>']bis[diacetonitrilecopper(I)] bis(hexafluorophosphate)
Wu, Mei-Mei; Zhang, Li-Yi; Qin, Yong-Hai; Chen, Zhong-Ning; Acta Crystallographica Section E 59 (2003) m195–m196; doi:10.1107/S1600536803006330

data_2201990
_publ_section_title
;Bis[\m-bis(diphenylphosphino)methane-\k^2^<i>P</i>:<i>P</i>']bis[diacetonitrilecopper(I)]
 bis(hexafluorophosphate)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m195
_journal_page_last               m196
_journal_paper_doi               10.1107/S1600536803006330
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Cu2 (C25 H22 P2)2 (C2 H3 N)4] (P F6)2'
_chemical_formula_moiety         'C58 H56 Cu2 N4 P4 2+, 2P F6 1-'
_chemical_formula_sum            'C58 H56 Cu2 F12 N4 P6'
_chemical_formula_weight         1349.97
_chemical_name_common            'Cu2 P6 F12 C58 H56 N4'
_chemical_name_systematic
;
Bis[\m-bis(diphenylphosphino)methane-\k^2^P:P']bis[diacetonitrilecopper(I)]
bis(hexafluorophosphate)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 108.7480(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.5125(3)
_cell_length_b                   13.1916(2)
_cell_length_c                   21.6096(3)
_cell_measurement_reflns_used    4793
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      1.82
_cell_volume                     6077.02(15)
_computing_cell_refinement       'SMART and SAINT (Siemens, 1994)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'XPREP in SHELXTL (Siemens, 1994)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Siemens SMART 1K CCD'
_diffrn_measurement_method       \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  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8897
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.936
_exptl_absorpt_correction_T_max  .592
_exptl_absorpt_correction_T_min  .561
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2752
_exptl_crystal_size_max          .60
_exptl_crystal_size_mid          .56
_exptl_crystal_size_min          .56
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.663
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.226
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         5273
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.226
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0679
_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^)+(0.0384P)^2^+40.8701P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1472
_refine_ls_wR_factor_ref         0.1692
_reflns_number_gt                4180
_reflns_number_total             5273
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl6025.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Replacing the "\K" substring with the "\k" substring in the
 _chemical_name_systematic data item value.

 Antanas Vaitkus,
 2017-03-29
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2201990
_cod_database_fobs_code          2201990