Cyanidophenyltris(trimethylphosphine)cobalt(II)
Yu, Fengli; Wang, Qibao; Li, Xiaoyan; Acta Crystallographica Section E 64 (2008) m112–m112; doi:10.1107/S1600536807064781

data_2217172
_publ_section_title
;
 Cyanidophenyltris(trimethylphosphine)cobalt(II)
;
_journal_coeditor_code           LH2572
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m112
_journal_page_last               m112
_journal_paper_doi               10.1107/S1600536807064781
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Co (C6 H5) (C N) (C3 H9 P)3]'
_chemical_formula_moiety         'C16 H32 Co N P3'
_chemical_formula_sum            'C16 H32 Co N P3'
_chemical_formula_weight         390.27
_chemical_name_systematic
;
Cyanidophenyltris(trimethylphosphine)cobalt(II)
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.456(3)
_cell_length_b                   11.420(2)
_cell_length_c                   14.495(3)
_cell_measurement_reflns_used    11258
_cell_measurement_temperature    373(2)
_cell_measurement_theta_max      22.53
_cell_measurement_theta_min      2.12
_cell_volume                     2061.9(7)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\w scans'
_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  0.0569
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12996
_diffrn_reflns_theta_full        27.05
_diffrn_reflns_theta_max         27.05
_diffrn_reflns_theta_min         2.16
_diffrn_standards_decay_%        0.025
_diffrn_standards_interval_count 2
_diffrn_standards_number         2373
_exptl_absorpt_coefficient_mu    1.060
_exptl_absorpt_correction_T_max  0.8160
_exptl_absorpt_correction_T_min  0.7416
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.594
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     117
_refine_ls_number_reflns         2373
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0294
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0420P)^2^+0.7567P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0759
_refine_ls_wR_factor_ref         0.0770
_reflns_number_gt                2185
_reflns_number_total             2373
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2572.cif
_cod_data_source_block           I
_cod_database_code               2217172
_cod_database_fobs_code          2217172