Mixed-chalcogenide double-butterfly complex [{(CO)~6~Fe~2~SSe}~2~{μ-C(H)—C(H)}]
Panneerselvam, Kaliyamoorthy; Lu, Tian-Huey; Tung, Shu-Fang; Dash, Aswini K.; Mathur, Pradeep; Acta Crystallographica Section C 56 (2000) 438–439; doi:10.1107/S0108270100001037

data_2010800
_publ_section_title
;
 Mixed-chalcogenide double-butterfly complex
 [{(CO)~6~Fe~2~SSe}~2~{\m-C(H)---C(H)}]
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              438
_journal_page_last               439
_journal_paper_doi               10.1107/S0108270100001037
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Fe4 (C2 H2 S2 Se2 )(CO)12 ]'
_chemical_formula_moiety         'C14 H2 Fe4 O12 S2 Se2'
_chemical_formula_sum            'C14 H2 Fe4 O12 S2 Se2'
_chemical_formula_weight         807.60
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_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                   6.531(2)
_cell_length_b                   44.759(4)
_cell_length_c                   16.224(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.21
_cell_measurement_theta_min      8.02
_cell_volume                     4742.6(16)
_computing_cell_refinement       'CAD-4 software'
_computing_data_collection       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_reduction        'NRCVAX (Gabe et al., 1989)'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  SHELXL97
_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 CAD4 diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0336
_diffrn_reflns_av_sigmaI/netI    .0276
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       58
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6094
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.701
_exptl_absorpt_correction_T_max  .488
_exptl_absorpt_correction_T_min  .323
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    2.262
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             3088
_exptl_crystal_size_max          .375
_exptl_crystal_size_mid          .134
_exptl_crystal_size_min          .126
_refine_diff_density_max         .480
_refine_diff_density_min         -.479
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2449
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          .0485
_refine_ls_R_factor_gt           .0372
_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^)+(0.0473P)^2^+78.9306P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1077
_reflns_number_gt                2188
_reflns_number_total             2449
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            da1109.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      Fdd2
_cod_database_code               2010800
_cod_database_fobs_code          2010800