Bis(dimethyl sulfoxide)hydridobis(triphenylphosphane)cobalt(I)
Hapke, Marko; Weding, Nico; Spannenberg, Anke; Acta Crystallographica Section E 66 (2010) m1031–; doi:10.1107/S1600536810029466

data_2226799
_publ_section_title
;
 Bis(dimethyl sulfoxide)hydridobis(triphenylphosphane)cobalt(I)
;
_journal_coeditor_code           BT5307
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1031
_journal_paper_doi               10.1107/S1600536810029466
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Co H (C18 H15 P)2 (C2 H6 O S)2]'
_chemical_formula_moiety         'C40 H43 Co O2 P2 S2'
_chemical_formula_sum            'C40 H43 Co O2 P2 S2'
_chemical_formula_weight         740.73
_chemical_name_systematic
;
Bis(dimethyl sulfoxide)hydridobis(triphenylphosphane)cobalt(I)
;
_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'
_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                 93.4988(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.5625(2)
_cell_length_b                   21.4211(3)
_cell_length_c                   15.8427(4)
_cell_measurement_reflns_used    11909
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.4
_cell_measurement_theta_min      1.61
_cell_volume                     3577.89(12)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2005)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2005)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2005)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDS II'
_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  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            59344
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.721
_exptl_absorpt_correction_T_max  0.9177
_exptl_absorpt_correction_T_min  0.7855
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE and X-RED32; Stoe & Cie, 2005)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.245
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         8221
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0262
_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^)+(0.0493P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0680
_refine_ls_wR_factor_ref         0.0696
_reflns_number_gt                6773
_reflns_number_total             8221
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bt5307.cif
_cod_data_source_block           I
_cod_original_cell_volume        3577.88(13)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2226799
_cod_database_fobs_code          2226799