#------------------------------------------------------------------------------
#$Date: 2025-08-21 14:03:24 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301848 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/40/7024022.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7024022
loop_
_publ_author_name
'Le Gal, Yann'
'Bellec, Nathalie'
'Barrière, Frédéric'
'Clérac, Rodolphe'
'Fourmigué, Marc'
'Dorcet, Vincent'
'Roisnel, Thierry'
'Lorcy, Dominique'
_publ_section_title
;
 A sulfur rich electron acceptor and its [Fe(Cp*)2](+) charge transfer
 salt with ferromagnetic interactions.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16672
_journal_page_last               16675
_journal_paper_doi               10.1039/c3dt52725e
_journal_volume                  42
_journal_year                    2013
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C10 H10 N2 S6'
_chemical_formula_sum            'C10 H10 N2 S6'
_chemical_formula_weight         350.56
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2011-11-08T11:27:46-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                108.826(4)
_cell_angle_beta                 101.941(4)
_cell_angle_gamma                91.319(4)
_cell_formula_units_Z            2
_cell_length_a                   7.4387(5)
_cell_length_b                   8.1655(7)
_cell_length_c                   12.5242(9)
_cell_measurement_reflns_used    2684
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.1
_cell_measurement_theta_min      2.64
_cell_measurement_wavelength     0.71073
_cell_volume                     701.13(9)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2006)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2006)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2006)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material
;
           WinGX publication routines (Farrugia, 1999),
           CRYSCAL (T. Roisnel, local program)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8754
_diffrn_reflns_theta_full        27.41
_diffrn_reflns_theta_max         27.41
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    0.956
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         3185
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0307P)²+0.0759P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0716
_refine_ls_wR_factor_ref         0.075
_reflns_number_gt                2678
_reflns_number_total             3185
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52725e.txt
_cod_data_source_block           compound1
_cod_depositor_comments
;

2018-12-26
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_moiety     '2(C10 H10 N2 S6)'
_cod_original_formula_sum        'C20 H20 N4 S12'
_cod_original_formula_units_Z    1
_cod_original_formula_weight     701.12
_cod_database_code               7024022
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
S1 S 0.47958(6) -0.09459(7) 0.14499(4) 0.01579(12) Uani 1 1 d .
S2 S 0.63632(7) 0.36519(7) 0.08350(4) 0.02194(13) Uani 1 1 d .
S3 S 0.56690(7) 0.06758(8) 0.40056(4) 0.02505(14) Uani 1 1 d .
C1 C 0.5161(2) 0.0296(3) 0.05929(15) 0.0139(4) Uani 1 1 d .
C2 C 0.5865(2) 0.2085(3) 0.13194(16) 0.0154(4) Uani 1 1 d .
N3 N 0.6073(2) 0.2291(2) 0.24826(13) 0.0153(4) Uani 1 1 d .
C4 C 0.5579(2) 0.0846(3) 0.27257(16) 0.0164(4) Uani 1 1 d .
C5 C 0.6687(3) 0.3991(3) 0.33984(17) 0.0207(5) Uani 1 1 d .
H5A H 0.7665 0.4601 0.3198 0.025 Uiso 1 1 calc R
H5B H 0.7216 0.3809 0.414 0.025 Uiso 1 1 calc R
C6 C 0.5080(3) 0.5107(3) 0.35395(19) 0.0281(5) Uani 1 1 d .
H6A H 0.4564 0.5296 0.2807 0.042 Uiso 1 1 calc R
H6B H 0.552 0.623 0.4148 0.042 Uiso 1 1 calc R
H6C H 0.4124 0.4514 0.3754 0.042 Uiso 1 1 calc R
S11 S 1.08698(6) 0.19580(7) 0.17632(4) 0.01683(12) Uani 1 1 d .
S12 S 0.86370(7) -0.33015(7) 0.00820(4) 0.02015(13) Uani 1 1 d .
S13 S 1.09364(7) 0.19216(8) 0.41346(4) 0.02496(14) Uani 1 1 d .
C11 C 1.0051(2) 0.0074(3) 0.05700(15) 0.0145(4) Uani 1 1 d .
C12 C 0.9484(2) -0.1336(3) 0.09447(16) 0.0156(4) Uani 1 1 d .
N13 N 0.9745(2) -0.0788(2) 0.21444(13) 0.0160(4) Uani 1 1 d .
C14 C 1.0470(2) 0.0904(3) 0.27290(17) 0.0174(4) Uani 1 1 d .
C15 C 0.9377(3) -0.1981(3) 0.27647(17) 0.0197(4) Uani 1 1 d .
H15A H 0.8279 -0.2801 0.2302 0.024 Uiso 1 1 calc R
H15B H 0.9107 -0.1302 0.3516 0.024 Uiso 1 1 calc R
C16 C 1.1018(3) -0.2995(3) 0.29740(18) 0.0254(5) Uani 1 1 d .
H16A H 1.1226 -0.3737 0.2229 0.038 Uiso 1 1 calc R
H16B H 1.077 -0.372 0.3426 0.038 Uiso 1 1 calc R
H16C H 1.2118 -0.2183 0.3402 0.038 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
C1 S1 C4 91.34(9) .
C1 C1 C2 123.9(2) 2_655
C1 C1 S1 125.5(2) 2_655
C2 C1 S1 110.52(13) .
N3 C2 C1 110.84(17) .
N3 C2 S2 124.01(15) .
C1 C2 S2 125.15(14) .
C4 N3 C2 115.99(16) .
C4 N3 C5 122.05(16) .
C2 N3 C5 121.87(17) .
N3 C4 S3 127.52(15) .
N3 C4 S1 111.30(14) .
S3 C4 S1 121.18(13) .
N3 C5 C6 110.84(15) .
N3 C5 H5A 109.5 .
C6 C5 H5A 109.5 .
N3 C5 H5B 109.5 .
C6 C5 H5B 109.5 .
H5A C5 H5B 108.1 .
C5 C6 H6A 109.5 .
C5 C6 H6B 109.5 .
H6A C6 H6B 109.5 .
C5 C6 H6C 109.5 .
H6A C6 H6C 109.5 .
H6B C6 H6C 109.5 .
C11 S11 C14 91.47(9) .
C11 C11 C12 124.2(2) 2_755
C11 C11 S11 125.2(2) 2_755
C12 C11 S11 110.66(13) .
N13 C12 C11 110.77(17) .
N13 C12 S12 123.97(15) .
C11 C12 S12 125.26(15) .
C14 N13 C12 116.02(16) .
C14 N13 C15 121.61(16) .
C12 N13 C15 122.26(16) .
N13 C14 S13 127.47(15) .
N13 C14 S11 111.08(14) .
S13 C14 S11 121.45(13) .
N13 C15 C16 111.05(16) .
N13 C15 H15A 109.4 .
C16 C15 H15A 109.4 .
N13 C15 H15B 109.4 .
C16 C15 H15B 109.4 .
H15A C15 H15B 108 .
C15 C16 H16A 109.5 .
C15 C16 H16B 109.5 .
H16A C16 H16B 109.5 .
C15 C16 H16C 109.5 .
H16A C16 H16C 109.5 .
H16B C16 H16C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C1 1.7509(19) .
S1 C4 1.761(2) .
S2 C2 1.648(2) .
S3 C4 1.641(2) .
C1 C1 1.371(4) 2_655
C1 C2 1.465(3) .
C2 N3 1.386(2) .
N3 C4 1.371(3) .
N3 C5 1.475(2) .
C5 C6 1.525(3) .
C5 H5A 0.99 .
C5 H5B 0.99 .
C6 H6A 0.98 .
C6 H6B 0.98 .
C6 H6C 0.98 .
S11 C11 1.7513(19) .
S11 C14 1.761(2) .
S12 C12 1.641(2) .
S13 C14 1.643(2) .
C11 C11 1.379(4) 2_755
C11 C12 1.460(3) .
C12 N13 1.392(2) .
N13 C14 1.373(3) .
N13 C15 1.481(2) .
C15 C16 1.516(3) .
C15 H15A 0.99 .
C15 H15B 0.99 .
C16 H16A 0.98 .
C16 H16B 0.98 .
C16 H16C 0.98 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C4 S1 C1 C1 179.5(2) . 2_655
C4 S1 C1 C2 -0.65(14) . .
C1 C1 C2 N3 -179.2(2) 2_655 .
S1 C1 C2 N3 0.89(19) . .
C1 C1 C2 S2 0.4(3) 2_655 .
S1 C1 C2 S2 -179.47(11) . .
C1 C2 N3 C4 -0.7(2) . .
S2 C2 N3 C4 179.62(14) . .
C1 C2 N3 C5 -177.36(15) . .
S2 C2 N3 C5 3.0(2) . .
C2 N3 C4 S3 179.83(14) . .
C5 N3 C4 S3 -3.6(3) . .
C2 N3 C4 S1 0.2(2) . .
C5 N3 C4 S1 176.86(13) . .
C1 S1 C4 N3 0.25(14) . .
C1 S1 C4 S3 -179.36(12) . .
C4 N3 C5 C6 -95.1(2) . .
C2 N3 C5 C6 81.3(2) . .
C14 S11 C11 C11 -180.0(2) . 2_755
C14 S11 C11 C12 -0.04(14) . .
C11 C11 C12 N13 -179.8(2) 2_755 .
S11 C11 C12 N13 0.27(19) . .
C11 C11 C12 S12 -0.3(3) 2_755 .
S11 C11 C12 S12 179.80(11) . .
C11 C12 N13 C14 -0.4(2) . .
S12 C12 N13 C14 -179.98(14) . .
C11 C12 N13 C15 -176.75(15) . .
S12 C12 N13 C15 3.7(2) . .
C12 N13 C14 S13 -179.91(14) . .
C15 N13 C14 S13 -3.6(3) . .
C12 N13 C14 S11 0.4(2) . .
C15 N13 C14 S11 176.75(13) . .
C11 S11 C14 N13 -0.20(14) . .
C11 S11 C14 S13 -179.90(13) . .
C14 N13 C15 C16 -92.3(2) . .
C12 N13 C15 C16 83.8(2) . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139129984
