Dichlorido[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl-κ<i>C</i>^1^]bis(trimethylphosphine-κ<i>P</i>)cobalt(III)
Zheng, Tingting; Sun, Hongjian; Acta Crystallographica Section E 66 (2010) m574–; doi:10.1107/S1600536810014066

data_2225846
_publ_section_title
;
 Dichlorido[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl-\k<i>C</i>^1^]bis(trimethylphosphine-\k<i>P</i>)cobalt(III)
;
_journal_coeditor_code           GK2264
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m574
_journal_paper_doi               10.1107/S1600536810014066
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Co (C7 F7) Cl2 (C3 H9 P)2]'
_chemical_formula_moiety         'C13 H18 Cl2 Co F7 P2'
_chemical_formula_sum            'C13 H18 Cl2 Co F7 P2'
_chemical_formula_weight         499.04
_chemical_melting_point          380
_chemical_name_systematic
;
Dichlorido[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl-
\k<i>C</i>^1^]bis(trimethylphosphine-\k<i>P</i>)cobalt(III)
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c 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            8
_cell_length_a                   12.3321(19)
_cell_length_b                   13.3657(19)
_cell_length_c                   25.426(4)
_cell_measurement_reflns_used    2967
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.04
_cell_measurement_theta_min      2.30
_cell_volume                     4190.9(11)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART 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  0.0522
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            18353
_diffrn_reflns_theta_full        24.23
_diffrn_reflns_theta_max         24.23
_diffrn_reflns_theta_min         2.30
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.280
_exptl_absorpt_correction_T_max  0.8023
_exptl_absorpt_correction_T_min  0.7402
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.778
_refine_diff_density_min         -0.692
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         3373
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0607
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0935P)^2^+7.5678P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1644
_refine_ls_wR_factor_ref         0.1860
_reflns_number_gt                2345
_reflns_number_total             3373
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gk2264.cif
_cod_data_source_block           I
_cod_original_cell_volume        4190.8(11)
_cod_database_code               2225846
_cod_database_fobs_code          2225846