(Carbonyl-1κ<i>C</i>)bis[2,3(η^5^)-cyclopentadienyl][μ~3~-(<i>S</i>-methyl trithiocarbonato)methylidyne-1:2:3κ^4^<i>C</i>,<i>S</i>'':<i>C</i>:<i>C</i>](triphenylphosphine-1κ<i>P</i>)(μ~3~-sulfido-1:2:3κ^3^<i>S</i>)dicobalt(II)iron(II) trifluoromethanesulfonate
Manning, Anthony R.; McAdam, C. John; Palmer, Anthony J.; Simpson, Jim; Acta Crystallographica Section E 64 (2008) m635–m636; doi:10.1107/S1600536808008970

data_2218125
_publ_section_title
;(Carbonyl-1\k<i>C</i>)bis[2,3(\h^5^)-cyclopentadienyl][\m~3~-(<i>S</i>-methyl
 trithiocarbonato)methylidyne-1:2:3\k^4^<i>C</i>,<i>S</i>'':<i>C</i>:<i>C</i>](triphenylphosphine-1\k<i>P</i>)(\m~3~-sulfido-1:2:3\k^3^<i>S</i>)dicobalt(II)iron(II)
 trifluoromethanesulfonate
;
_journal_coeditor_code           HB2713
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m635
_journal_page_last               m636
_journal_paper_doi               10.1107/S1600536808008970
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[Fe Co2 (C5 H5)2 (C3 H3 S3) S (C18 H15 P) (C O)] C F3 S O3'
_chemical_formula_moiety         'C32 H28 Co2 Fe O P S4 +, C F3 O3 S -'
_chemical_formula_sum            'C33 H28 Co2 F3 Fe O4 P S5'
_chemical_formula_weight         910.53
_chemical_name_systematic
;(Carbonyl-1\kC)bis[1,2(\h^5^)-cyclopentadienyl](\m~3~-S,S'-dimethyl
trithiocarbonato-1:2:3\k^4^C,S'':C:C)(triphenylphosphine-1\kP)(\m~3~-sulfido-
1:2:3\k^3^S)dicobalt(II)iron(II) trifluoromethanesulfonate
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 100.664(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.0403(6)
_cell_length_b                   29.2183(14)
_cell_length_c                   10.9040(5)
_cell_measurement_reflns_used    5433
_cell_measurement_temperature    91(2)
_cell_measurement_theta_max      23.57
_cell_measurement_theta_min      2.34
_cell_volume                     3456.7(3)
_computing_cell_refinement       'APEX2 and SAINT (Bruker 2006)'
_computing_data_collection       'APEX2 (Bruker 2006)'
_computing_data_reduction        'SAINT (Bruker 2006)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008), enCIFer (Allen <i>et al.</i>,  2004)
and
PLATON (Spek, 2003)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008) and TITAN (Hunter & Simpson, 1999)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008) and TITAN (Hunter & Simpson, 1999)
;
_diffrn_ambient_temperature      91(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       \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  0.0810
_diffrn_reflns_av_sigmaI/netI    0.0494
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            36119
_diffrn_reflns_theta_full        24.16
_diffrn_reflns_theta_max         24.16
_diffrn_reflns_theta_min         2.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.766
_exptl_absorpt_correction_T_max  0.899
_exptl_absorpt_correction_T_min  0.717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2006)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular fragment'
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.352
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         5502
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0307
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0227P)^2^+1.9058P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0619
_refine_ls_wR_factor_ref         0.0673
_reflns_number_gt                4297
_reflns_number_total             5502
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2713.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2218125
_cod_database_fobs_code          2218125