Bis(dithioacetato-κ^2^<i>S</i>)bis(triphenylphosphine-κ<i>P</i>)copper(I) 1.5-toluene solvate
Theivanayagam C Deivaraj; Jagadese J. Vittal; Acta Crystallographica Section E 57 (2001) m566–m567; doi:10.1107/S1600536801018281

data_2200783
_publ_section_title
;
 Bis(dithioacetato-\k^2^<i>S</i>)bis(triphenylphosphine-\k<i>P</i>)copper(I)
 1.5-toluene solvate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m566
_journal_page_last               m567
_journal_paper_doi               10.1107/S1600536801018281
_journal_volume                  57
_journal_year                    2001
_chemical_formula_sum            'C48.5 H45 Cu P2 S2'
_chemical_formula_weight         817.44
_chemical_name_systematic
;
 ?
;
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.7720(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8877(2)
_cell_length_b                   24.1232(4)
_cell_length_c                   16.7066(2)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.06
_cell_volume                     4365.68(12)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .978
_diffrn_measured_fraction_theta_max .978
_diffrn_measurement_device_type  'SMART CCD diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0283
_diffrn_reflns_av_sigmaI/netI    .0344
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23356
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    .701
_exptl_absorpt_correction_T_max  .845
_exptl_absorpt_correction_T_min  .751
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'blocks, cut'
_exptl_crystal_F_000             1708
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .32
_exptl_crystal_size_min          .24
_refine_diff_density_max         .656
_refine_diff_density_min         -.479
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         8735
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          .0910
_refine_ls_R_factor_gt           .0642
_refine_ls_shift/su_max          .000
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0566P)^2^+4.3706P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1605
_reflns_number_gt                6380
_reflns_number_total             8735
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn6063.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C48.50 H45 Cu P2 S2'
_cod_database_code               2200783
_cod_database_fobs_code          2200783