Bis(tetraphenylphosphonium) bis(2-thioxo-1,3-dithiole-4,5-dithiolato)cuprate(II)
Wang, Rui-He; Wang, Yan-Ling; Yao, Jun; Zhao, Xiu-Tai; Acta Crystallographica Section E 62 (2006) m3228–m3229; doi:10.1107/S1600536806046290

data_2211464
_publ_section_title
;
 Bis(tetraphenylphosphonium)
 bis(2-thioxo-1,3-dithiole-4,5-dithiolato)cuprate(II)
;
_journal_coeditor_code           HY2027
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3228
_journal_page_last               m3229
_journal_paper_doi               10.1107/S1600536806046290
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '(C24 H20 P)2 [Cu (C3 S5)2]'
_chemical_formula_moiety         '2(C24 H20 P +), C6 Cu S10 2-'
_chemical_formula_sum            'C54 H40 Cu P2 S10'
_chemical_formula_weight         1134.94
_chemical_name_systematic
;bis(tetraphenylphosphonium)
 bis(2-thioxo-1,3-dithiole-4,5-dithiolato)cuprate(II)
;
_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           SHELXTL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.772(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.255(3)
_cell_length_b                   12.6669(17)
_cell_length_c                   20.499(2)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      12.53
_cell_measurement_theta_min      4.68
_cell_volume                     5248.0(12)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Bruker,1996)'
_computing_data_reduction        'SHELXTL (Bruker, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'WinGX (Farrugia,1999)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker P4'
_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  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0592
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            6171
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.90
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.912
_exptl_absorpt_correction_T_max  0.765
_exptl_absorpt_correction_T_min  0.710
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(XSCANS; Bruker,1996)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2332
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.562
_refine_ls_extinction_coef       0.0036(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXTL
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         5167
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0936
_refine_ls_R_factor_gt           0.0468
_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^)+(0.0617P)^2^+1.9578P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1116
_refine_ls_wR_factor_ref         0.1371
_reflns_number_gt                3172
_reflns_number_total             5167
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2027.cif
_cod_data_source_block           I
_cod_original_cell_volume        5248.2(12)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2211464
_cod_database_fobs_code          2211464