Bis[(diphenylphosphanylmethyl)diphenylphosphane sulfide-κ^2^<i>P</i>,<i>S</i>]copper(I) hexafluoridophosphate
Zhang, Jing-Jing; Hu, Feng; Duan, Tai-Ke; Chen, Qun; Zhang, Qian-Feng; Acta Crystallographica Section E 68 (2012) m841–; doi:10.1107/S160053681202346X

data_2235083
_publ_section_title
;
 Bis[(diphenylphosphanylmethyl)diphenylphosphane
 sulfide-\k^2^<i>P</i>,<i>S</i>]copper(I) hexafluoridophosphate
;
_journal_coeditor_code           HY2551
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m841
_journal_paper_doi               10.1107/S160053681202346X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu (C25 H22 P2 S)2] P F6'
_chemical_formula_moiety         'C50 H44 Cu P4 S2 +, F6 P -'
_chemical_formula_sum            'C50 H44 Cu F6 P5 S2'
_chemical_formula_weight         1041.39
_chemical_name_systematic
;
Bis[(diphenylphosphanylmethyl)diphenylphosphane
sulfide-\k^2^<i>P</i>,<i>S</i>]copper(I) hexafluoridophosphate
;
_space_group_IT_number           54
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2ac'
_symmetry_space_group_name_H-M   'P c c a'
_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            4
_cell_length_a                   20.73(3)
_cell_length_b                   12.004(18)
_cell_length_c                   19.83(3)
_cell_measurement_reflns_used    2469
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.55
_cell_measurement_theta_min      0.98
_cell_volume                     4935(13)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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  0.0704
_diffrn_reflns_av_sigmaI/netI    0.0558
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            27988
_diffrn_reflns_theta_full        27.33
_diffrn_reflns_theta_max         27.33
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    0.746
_exptl_absorpt_correction_T_max  0.8836
_exptl_absorpt_correction_T_min  0.8296
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.550
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         5535
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0942
_refine_ls_R_factor_gt           0.0531
_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^)+(0.0663P)^2^+1.7941P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1294
_refine_ls_wR_factor_ref         0.1524
_reflns_number_gt                3424
_reflns_number_total             5535
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2551.cif
_cod_data_source_block           I
_cod_database_code               2235083