{2-[(Benzylphenylphosphanyl-κ<i>P</i>)methyl]phenyl-κ<i>C</i>^1^}iodidobis(trimethylphosphane)cobalt(II)
Jia, Jiong; Wang, Chenggen; Liu, Nazhen; Li, Xiaoyan; Acta Crystallographica Section E 67 (2011) m991–; doi:10.1107/S1600536811022288

data_2230828
_publ_section_title
;
 {2-[(Benzylphenylphosphanyl-\k<i>P</i>)methyl]phenyl-\k<i>C</i>^1^}iodidobis(trimethylphosphane)cobalt(II)
;
_journal_coeditor_code           PK2321
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m991
_journal_paper_doi               10.1107/S1600536811022288
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Co (C20 H18 P) I (C3 H9 P)2]'
_chemical_formula_moiety         'C26 H36 Co I P3'
_chemical_formula_sum            'C26 H36 Co I P3'
_chemical_formula_weight         627.29
_chemical_name_systematic
;
{2-[(Benzylphenylphosphanyl-\k<i>P</i>)methyl]phenyl-
\k<i>C</i>^1^}iodidobis(trimethylphosphane)cobalt(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.120(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.9282(19)
_cell_length_b                   10.6239(12)
_cell_length_c                   16.7590(18)
_cell_measurement_reflns_used    2338
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      23.41
_cell_measurement_theta_min      2.42
_cell_volume                     2847.7(5)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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  0.0482
_diffrn_reflns_av_sigmaI/netI    0.0585
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13751
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.30
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.867
_exptl_absorpt_correction_T_max  0.707
_exptl_absorpt_correction_T_min  0.653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1268
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.773
_refine_diff_density_min         -0.839
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         5010
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0573P)^2^+0.6966P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1262
_reflns_number_gt                3195
_reflns_number_total             5010
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2321.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2230828
_cod_database_fobs_code          2230828