Bis(diphenylphosphino)methane Disulfide
Carmalt, C. J.; Cowley, A. H.; Decken, A.; Lawson, Y. G.; Norman, N. C.; Acta Crystallographica Section C 52 (1996) 931–933; doi:10.1107/S0108270195013230

data_2004691
_publ_section_title
;
 Bis(diphenylphosphino)methane Disulfide
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              931
_journal_page_last               933
_journal_paper_doi               10.1107/S0108270195013230
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C25 H22 P2 S2'
_chemical_formula_sum            'C25 H22 P2 S2'
_chemical_formula_weight         448.49
_chemical_name_systematic
;
 Bisdiphenylphosphino methane disulfide
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 99.63(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.527(1)
_cell_length_b                   10.731(1)
_cell_length_c                   22.525(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      9
_cell_volume                     2270.4(4)
_computing_cell_refinement
'Enraf-Nonius CAD-4 EXPRESS (Enraf-Nonius, 1993)'
_computing_data_collection
'Enraf-Nonius CAD-4 EXPRESS (Enraf-Nonius, 1993)'
_computing_data_reduction        'XCAD4 (Siemens, 1993)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1995)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       2\q/\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  0.024
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            5331
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.49
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.385
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_description       Irregular
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.54
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.124
_refine_ls_goodness_of_fit_obs   1.138
_refine_ls_hydrogen_treatment    'see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         3974
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.126
_refine_ls_restrained_S_obs      1.138
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_obs          0.046
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.04P)^2^ + 1.00P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.108
_refine_ls_wR_factor_obs         0.0927
_reflns_number_observed          3052
_reflns_number_total             3976
_reflns_observed_criterion       I>2sigma(I)
_cod_data_source_file            bk1168.cif
_cod_data_source_block           claire8
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2004691