Bis(μ-<i>N,N</i>-dimethyldithiocarbamato-κ^3^<i>S,S</i>':<i>S</i>')bis[(dimethoxyphenylphosphane-κ<i>P</i>)(<i>N,N</i>-dimethyldithiocarbamato-κ^2^<i>S,S</i>')cobalt(III)] bis(hexafluorophosphate)
Suzuki, Takayoshi; Takagi, Hideo D.; Kashiwabara, Kazuo; Acta Crystallographica Section C 58 (2002) m95–m97; doi:10.1107/S0108270101018406

data_2012484
_publ_section_title
;Bis(\m-<i>N,N</i>-dimethyldithiocarbamato-\k^3^<i>S,S</i>':<i>S</i>')bis[(dimethoxyphenylphosphane-\k<i>P</i>)(<i>N,N</i>-dimethyldithiocarbamato-\k^2^<i>S,S</i>')cobalt(III)]
 bis(hexafluorophosphate)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m95
_journal_page_last               m97
_journal_paper_doi               10.1107/S0108270101018406
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Co(C3H6NS2)4(C8H11O2P)2],2(PF6)'
_chemical_formula_moiety         'C28 H46 Co2 N4 O4 P2 S8 2+, 2(P F6 -)'
_chemical_formula_sum            'C28 H46 Co2 F12 N4 O4 P4 S8'
_chemical_formula_weight         1228.91
_chemical_name_common            '[Co(dtc)~2~{P(OMe)~2~Ph}]~2~(PF~6~)~2~'
_chemical_name_systematic
;
Bis[bis(dimethyldithiocarbamato)(dimethylphenylphosphonito)cobalt(III)]
Bis(hexafluorophosphate)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   'see text'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 120.276(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.454(3)
_cell_length_b                   14.499(3)
_cell_length_c                   14.517(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.7
_cell_volume                     4808.6(16)
_computing_cell_refinement
'MSC/AFC Diffractometer Control (Rigaku Co. Ltd, 1985)'
_computing_data_collection
'MSC/AFC Diffractometer Control (Rigaku Co. Ltd, 1985)'
_computing_data_reduction
'teXsan ver. 1.11 (Molecular Structure Corporation and Rigaku Co. Ltd, 2000)'
_computing_molecular_graphics    'ORTEP (Johnson, 1970)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .0226
_diffrn_reflns_av_sigmaI/netI    .0767
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7153
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.62
_diffrn_standards_decay_%        1.12
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.255
_exptl_absorpt_correction_T_max  .798
_exptl_absorpt_correction_T_min  .744
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'square prism'
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          .28
_exptl_crystal_size_mid          .26
_exptl_crystal_size_min          .18
_refine_diff_density_max         .94
_refine_diff_density_min         -.63
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    'see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         7017
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          .1298
_refine_ls_R_factor_gt           .0469
_refine_ls_shift/su_max          .019
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.082P)^2^+1.623P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .1377
_refine_ls_wR_factor_ref         .1643
_reflns_number_gt                3741
_reflns_number_total             7017
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bm1475.cif
_cod_data_source_block           I
_cod_original_cell_volume        4808.8(16)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2012484
_cod_database_fobs_code          2012484