4,5-Diferrocenyl-1,2-dithiol-3-one
Sánchez García, Jessica J.; Flores-Alamo, Marcos; Klimova, Elena I.; IUCrData 3 (2018) x180685–; doi:10.1107/S2414314618006855

data_1549440
_publ_section_title
;
 4,5-Diferrocenyl-1,2-dithiol-3-one
;
_journal_coeditor_code           WM4074
_journal_issue                   5
_journal_name_full               IUCrData
_journal_page_first              x180685
_journal_paper_doi               10.1107/S2414314618006855
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          '[Fe2 (C5 H5)2 (C13 H8 O S2)]'
_chemical_formula_moiety         'C23 H18 Fe2 O S2'
_chemical_formula_sum            'C23 H18 Fe2 O S2'
_chemical_formula_weight         486.19
_chemical_name_systematic
;
4,5-Diferrocenyl-1,2-dithiol-3-one
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                98.867(4)
_cell_angle_beta                 95.255(4)
_cell_angle_gamma                105.512(4)
_cell_formula_units_Z            4
_cell_length_a                   9.8525(4)
_cell_length_b                   10.6407(6)
_cell_length_c                   19.2720(9)
_cell_measurement_reflns_used    4380
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      29.4933
_cell_measurement_theta_min      3.4866
_cell_volume                     1904.76(17)
_computing_cell_refinement
;
;
_computing_data_collection
;
<i>CrysAlis PRO</i> (Agilent, 2013)
;
_computing_data_reduction
;
<i>CrysAlis RED</i> (Agilent, 2013)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Agilent Xcalibur Atlas Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19834
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.487
_exptl_absorpt_coefficient_mu    1.754
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_correction_T_min  0.856
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(<i>CrysAlis RED</i>; Agilent, 2013)
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.059
_refine_diff_density_max         0.913
_refine_diff_density_min         -0.506
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         7772
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0398P)^2^+2.1419P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.1099
_reflns_number_gt                5624
_reflns_number_total             7772
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm4074sup1.cif
_cod_data_source_block           I
_cod_database_code               1549440
_shelx_estimated_absorpt_t_min   0.767
_shelx_estimated_absorpt_t_max   0.904
_shelx_hkl_checksum              65003
_shelx_res_checksum              76445
_cod_database_fobs_code 1549440