4,5-Diferrocenyl-1,2-dithiole-3-thione
Sánchez-García, Jessica J.; Flores-Alamo, Marcos; Nuñez-Gordillo, Amairany; Klimova, Elena I.; IUCrData 7 (2022) x221011–; doi:10.1107/S2414314622010112

data_1567862
_publ_section_title
;
 4,5-Diferrocenyl-1,2-dithiole-3-thione
;
_journal_coeditor_code           IM4016
_journal_issue                   10
_journal_name_full               IUCrData
_journal_page_first              x221011
_journal_paper_doi               10.1107/S2414314622010112
_journal_volume                  7
_journal_year                    2022
_chemical_formula_iupac          '[Fe2 (C5 H5)2 (C13 H8 S3)]'
_chemical_formula_moiety         'C23 H18 Fe2 S3'
_chemical_formula_sum            'C23 H18 Fe2 S3'
_chemical_formula_weight         502.25
_chemical_name_systematic
;
4,5-Diferrocenyl-1,2-dithiole-3-thione
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 109.205(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0149(12)
_cell_length_b                   14.0459(12)
_cell_length_c                   13.3983(13)
_cell_measurement_reflns_used    2429
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      29.4753
_cell_measurement_theta_min      3.4873
_cell_volume                     1957.5(4)
_computing_cell_refinement
;
CrysAlis PRO; Agilent, 2013
;
_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
;
Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXS2018 (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 0.837
_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  0.0394
_diffrn_reflns_av_unetI/netI     0.0693
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10068
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.475
_diffrn_reflns_theta_min         3.487
_exptl_absorpt_coefficient_mu    1.809
_exptl_absorpt_correction_T_max  0.852
_exptl_absorpt_correction_T_min  0.486
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(<i>CrysAlis RED</i>; Agilent, 2013)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_description       plate
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.414
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4559
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0230P)^2^+0.8521P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0674
_refine_ls_wR_factor_ref         0.0787
_reflns_number_gt                3445
_reflns_number_total             4559
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            im4016.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 1567862.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1567862
_shelx_estimated_absorpt_t_min   0.425
_shelx_estimated_absorpt_t_max   0.826
_shelx_hkl_checksum              35670
_shelx_res_checksum              46061