Hexacarbonyl-2κ^3^<i>C</i>,3κ^3^<i>C</i>-di-μ~3~-sulfido-tetrakis(tetrahydrofuran-1κ<i>O</i>)calciumdiiron(II)(<i>Fe</i>—<i>Fe</i>)
Ogienko, Mikhail A.; Naumov, Dmitry Yu.; Konchenko, Sergey N.; Acta Crystallographica Section E 68 (2012) m1559–m1560; doi:10.1107/S1600536812048039

data_2237092
_publ_section_title
;
 Hexacarbonyl-2\k^3^<i>C</i>,3\k^3^<i>C</i>-di-\m~3~-sulfido-tetrakis(tetrahydrofuran-1\k<i>O</i>)calciumdiiron(II)(<i>Fe</i>---<i>Fe</i>)
;
_journal_coeditor_code           ZL2517
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1559
_journal_page_last               m1560
_journal_paper_doi               10.1107/S1600536812048039
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Ca Fe2 S2 (C4 H8 O)4 (C O)6]'
_chemical_formula_moiety         'C22 H32 Ca Fe2 O10 S2'
_chemical_formula_sum            'C22 H32 Ca Fe2 O10 S2'
_chemical_formula_weight         672.38
_chemical_name_systematic
;
Hexacarbonyl-2\k^3^<i>C</i>,3\k^3^<i>C</i>-di-\m~3~-sulfido-
tetrakis(tetrahydrofuran-1\k<i>O</i>)calciumdiiron(II)(<i>Fe</i>---<i>Fe</i>)
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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            4
_cell_length_a                   10.9189(4)
_cell_length_b                   12.4167(5)
_cell_length_c                   21.4545(9)
_cell_measurement_reflns_used    7648
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.20
_cell_measurement_theta_min      2.48
_cell_volume                     2908.7(2)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 25
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker--Nonius X8 APEX CCD area-detector'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            21313
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.366
_exptl_absorpt_correction_T_max  0.8986
_exptl_absorpt_correction_T_min  0.7264
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2004)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.319
_refine_ls_abs_structure_details 'Flack (1983), 2601 Friedel pairs'
_refine_ls_abs_structure_Flack   0.006(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5951
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0267
_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^)+(0.0290P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0554
_refine_ls_wR_factor_ref         0.0574
_reflns_number_gt                5319
_reflns_number_total             5951
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zl2517.cif
_cod_data_source_block           I
_cod_database_code               2237092
_cod_database_fobs_code          2237092