(2-Formyl-6-methoxyphenolato-κ^2^<i>O</i>,<i>O</i>')-<i>cis</i>-dimethyl-<i>trans</i>-bis(trimethylphosphine-κ<i>P</i>)cobalt(III)
Zhou, Jin; Fang, Shi-Min; Sun, Hong-Jian; Li, Xiao-Yan; Acta Crystallographica Section E 62 (2006) m3451–m3452; doi:10.1107/S1600536806048860

data_2211280
_publ_section_title
(2-Formyl-6-methoxyphenolato-\k^2^<i>O</i>,<i>O</i>')-<i>cis</i>-dimethyl-<i>trans</i>-bis(trimethylphosphine-\k<i>P</i>)cobalt(III)
_journal_coeditor_code           BH2057
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3451
_journal_page_last               m3452
_journal_paper_doi               10.1107/S1600536806048860
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Co (C H3)2 (C8 H7 O3) (C3 H9 P)2]'
_chemical_formula_moiety         'C16 H31 Co O3 P2'
_chemical_formula_sum            'C16 H31 Co O3 P2'
_chemical_formula_weight         392.28
_chemical_name_systematic
;
(2-Formyl-6-methoxyphenolato-\k^2^O,O')-cis-dimethyl-trans-
bis(trimethylphosphine-\kP)cobalt(III)
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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            8
_cell_length_a                   9.0948(9)
_cell_length_b                   12.9794(13)
_cell_length_c                   35.070(3)
_cell_measurement_reflns_used    4681
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      24.34
_cell_measurement_theta_min      2.31
_cell_volume                     4139.8(7)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD 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  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0601
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            19456
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.16
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.992
_exptl_absorpt_correction_T_max  0.8655
_exptl_absorpt_correction_T_min  0.7552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.371
_refine_ls_abs_structure_details 'Flack (1983), 3165 Friedel pairs'
_refine_ls_abs_structure_Flack   0.50(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         7286
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0518P)^2^+1.3024P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.1094
_reflns_number_gt                5070
_reflns_number_total             7286
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2057.cif
_cod_data_source_block           I
_cod_database_code               2211280
_cod_database_fobs_code          2211280