Hydridotetrakis(triphenylphosphito)cobalt(I)
Jonathan D Crane; Nigel Young; Acta Crystallographica Section E 60 (2004) m487–m488; doi:10.1107/S1600536804007093

data_2203403
_publ_section_title
;
 Hydridotetrakis(triphenylphosphito)cobalt(I)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m487
_journal_page_last               m488
_journal_paper_doi               10.1107/S1600536804007093
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Co H (C18 H15 O3 P)4]'
_chemical_formula_moiety         'C72 H61 Co O12 P4'
_chemical_formula_sum            'C72 H61 Co O12 P4'
_chemical_formula_weight         1301.02
_chemical_name_systematic
;
Hydridotetrakis(triphenylphosphite)cobalt(I)
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 100.117(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.2331(14)
_cell_length_b                   17.2635(10)
_cell_length_c                   18.3682(11)
_cell_measurement_reflns_used    17065
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      2.03
_cell_volume                     6316.1(7)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2001)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2001)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
;
WinGX (Farrugia, 1999) and PLATON (Spek, 2001)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
;
X-STEP32 (Stoe & Cie, 2001) and WinGX (Farrugia, 1999)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDS-II area-detector'
_diffrn_measurement_method       '\f and \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  0.0515
_diffrn_reflns_av_sigmaI/netI    0.0923
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            35963
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.437
_exptl_absorpt_correction_T_max  0.9304
_exptl_absorpt_correction_T_min  0.8026
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE; Stoe & Cie, 2001)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2704
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.245
_refine_ls_abs_structure_details 'Flack (1983), 7006 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.022(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.801
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     821
_refine_ls_number_reflns         14644
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      0.801
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0361
_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^)+(0.0277P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0648
_refine_ls_wR_factor_ref         0.0688
_reflns_number_gt                10146
_reflns_number_total             14644
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci6351.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               2203403
_cod_database_fobs_code          2203403