Redetermination of hexacarbonyl(η^5^-cyclopentadienyl)bis(μ~3~-selenido)diiron(II)cobalt(II)
Virovets, Alexander V.; Konchenko, Sergey N.; Acta Crystallographica Section C 56 (2000) e383–e384; doi:10.1107/S0108270100011033

data_2011378
_publ_section_title
;
 Redetermination of
 hexacarbonyl(\h^5^-cyclopentadienyl)bis(\m~3~-selenido)diiron(II)cobalt(II)
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e383
_journal_page_last               e384
_journal_paper_doi               10.1107/S0108270100011033
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Co Fe2 Se2 (C5 H5) (CO)6]'
_chemical_formula_structural     'Fe2 (Co (C5 H5)) Se2 (C O)6'
_chemical_formula_sum            'C11 H5 Co Fe2 O6 Se2'
_chemical_formula_weight         561.70
_chemical_name_common            none
_chemical_name_systematic
;
Bis(\m3-seleno)(\h^5^-cyclopentadienyl)hexacarbonyldiironcobalt
;
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.751(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   34.992(4)
_cell_length_b                   6.6249(6)
_cell_length_c                   14.651(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      9
_cell_volume                     3154.6(7)
_computing_cell_refinement       CD4CA0
_computing_data_collection
'CD4CA0 in CAD-4 User's Manual (Enraf-Nonius, 1985)'
_computing_data_reduction        'XCAD (local program)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .0543
_diffrn_reflns_av_sigmaI/netI    .1290
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2811
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.490
_exptl_absorpt_correction_T_max  .473
_exptl_absorpt_correction_T_min  .141
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(modified CADDAT; unpublished)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          .28
_exptl_crystal_size_mid          .24
_exptl_crystal_size_min          .10
_refine_diff_density_max         .446
_refine_diff_density_min         -.387
_refine_ls_extinction_coef       .00086(2)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   .693
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2765
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .693
_refine_ls_R_factor_all          .105
_refine_ls_R_factor_gt           .028
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0086P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .062
_reflns_number_gt                1297
_reflns_number_total             2765
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qd0023.cif
_cod_data_source_block           II
_cod_original_cell_volume        3154.6(6)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2011378
_cod_database_fobs_code          2011378