(2-Formyl-4-phenylcyclohexen-1-olato)-<i>cis</i>-dimethyl-<i>trans</i>-bis(trimethylphosphine)cobalt(III)
Fang, Shimin; Zhou, Jin; Sun, Hongjian; Li, Xiaoyan; Acta Crystallographica Section E 63 (2007) m2590–m2590; doi:10.1107/S1600536807045163

data_2215446
_publ_section_title
(2-Formyl-4-phenylcyclohexen-1-olato)-<i>cis</i>-dimethyl-<i>trans</i>-bis(trimethylphosphine)cobalt(III)
_journal_coeditor_code           DN2225
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2590
_journal_page_last               m2590
_journal_paper_doi               10.1107/S1600536807045163
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Co (C H3)2 (C13 H13 O2) (C3 H9 P)2]'
_chemical_formula_moiety         'C21 H37 Co O2 P2'
_chemical_formula_sum            'C21 H37 Co O2 P2'
_chemical_formula_weight         442.38
_chemical_name_systematic
;
(2-Formyl-4-phenylcyclohexen-1-olato-
<i>cis</i>-dimethyl-<i>trans</i>-bis(trimethylphosphine)cobalt(III)
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.94(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.109(3)
_cell_length_b                   9.2740(19)
_cell_length_c                   19.577(4)
_cell_measurement_reflns_used    4681
_cell_measurement_temperature    423(2)
_cell_measurement_theta_max      24.34
_cell_measurement_theta_min      2.31
_cell_volume                     2450.4(10)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996); ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      423(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0561
_diffrn_reflns_av_sigmaI/netI    0.0363
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15313
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.842
_exptl_absorpt_correction_T_max  0.9057
_exptl_absorpt_correction_T_min  0.7744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.676
_refine_diff_density_min         -0.851
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         4287
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0605
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0921P)^2^+3.5216P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1661
_refine_ls_wR_factor_ref         0.1705
_reflns_number_gt                3853
_reflns_number_total             4287
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2225.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2215446
_cod_database_fobs_code          2215446