#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:55:56 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293134 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/60/7716098.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_7716098
loop_
_publ_author_name
'Youssef, Khalil'
'Poidevin, Corentin'
'Vacher, Antoine'
'Fihey, Arnaud'
'Le Gal, Yann'
'Roisnel, Thierry'
'Lorcy, Dominique'
_publ_section_title
;
 Radical and diradical states of bis(molybdenocene dithiolene) complexes.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9763
_journal_page_last               9776
_journal_paper_doi               10.1039/d4dt00694a
_journal_volume                  53
_journal_year                    2024
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C10 H12 S6 Si2'
_chemical_formula_sum            'C10 H12 S6 Si2'
_chemical_formula_weight         380.74
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2024-02-15 deposited with the CCDC.	2024-05-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.118(11)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.6939(16)
_cell_length_b                   7.9864(19)
_cell_length_c                   15.384(4)
_cell_measurement_reflns_used    929
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.1166
_cell_measurement_theta_min      2.6483
_cell_measurement_wavelength     0.710730
_cell_volume                     822.4(4)
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2020)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (G. Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'APEXII Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_orient_matrix_UB_11      0.0503756
_diffrn_orient_matrix_UB_12      0.0829592
_diffrn_orient_matrix_UB_13      -0.0434445
_diffrn_orient_matrix_UB_21      0.1238142
_diffrn_orient_matrix_UB_22      -0.0683364
_diffrn_orient_matrix_UB_23      -0.0078260
_diffrn_orient_matrix_UB_31      -0.0665789
_diffrn_orient_matrix_UB_32      -0.0643131
_diffrn_orient_matrix_UB_33      -0.0477246
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3474
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.488
_diffrn_reflns_theta_min         2.648
_diffrn_source_current           1.0
_diffrn_source_power             50.0
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.957
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_description       stick
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.490
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.045
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         1845
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0410P)²+0.3381P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.0946
_reflns_number_gt                1374
_reflns_number_total             1845
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d4dt00694a2.cif
_cod_data_source_block           compound3
_cod_depositor_comments
'Adding full bibliography for 7716097--7716104.cif.'
_cod_original_cell_volume        822.5(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7716098
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si -0.00615(11) 0.64501(11) 0.59187(5) 0.0187(2) Uani 1 1 d . . . . .
C1 C -0.1344(4) 0.6117(5) 0.69678(19) 0.0285(8) Uani 1 1 d . . . . .
H1A H -0.040815 0.632772 0.744609 0.043 Uiso 1 1 calc R U . . .
H1B H -0.182526 0.495983 0.700025 0.043 Uiso 1 1 calc R U . . .
H1C H -0.247910 0.688708 0.701319 0.043 Uiso 1 1 calc R U . . .
C2 C 0.1203(5) 0.8504(4) 0.5894(2) 0.0260(7) Uani 1 1 d . . . . .
H2A H 0.022448 0.939329 0.600007 0.039 Uiso 1 1 calc R U . . .
H2B H 0.181861 0.867170 0.532279 0.039 Uiso 1 1 calc R U . . .
H2C H 0.223799 0.853863 0.634494 0.039 Uiso 1 1 calc R U . . .
S1 S 0.38030(11) 0.22125(10) 0.50304(5) 0.0221(2) Uani 1 1 d . . . . .
S2 S 0.36267(11) 0.44013(10) 0.65002(5) 0.0224(2) Uani 1 1 d . . . . .
S3 S 0.67462(13) 0.17332(12) 0.64729(5) 0.0330(2) Uani 1 1 d . . . . .
C3 C 0.1789(4) 0.4721(4) 0.57123(17) 0.0186(6) Uani 1 1 d . . . . .
C4 C 0.1874(4) 0.3687(4) 0.50160(18) 0.0179(6) Uani 1 1 d . . . . .
C5 C 0.4840(4) 0.2726(4) 0.60248(19) 0.0220(7) Uani 1 1 d . . . . .
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 0.0000 0.0000 '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'
Si Si 0.0817 0.0704 '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
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Si1 C1 111.09(16) . . ?
C2 Si1 C4 109.31(14) . 3_566 ?
C1 Si1 C4 111.02(13) . 3_566 ?
C2 Si1 C3 110.27(14) . . ?
C1 Si1 C3 110.40(14) . . ?
C4 Si1 C3 104.56(12) 3_566 . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C5 S1 C4 98.44(14) . . ?
C5 S2 C3 98.66(14) . . ?
C4 C3 S2 115.5(2) . . ?
C4 C3 Si1 127.6(2) . . ?
S2 C3 Si1 116.97(16) . . ?
C3 C4 S1 115.7(2) . . ?
C3 C4 Si1 127.7(2) . 3_566 ?
S1 C4 Si1 116.44(16) . 3_566 ?
S3 C5 S1 124.35(19) . . ?
S3 C5 S2 123.93(18) . . ?
S1 C5 S2 111.72(16) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C2 1.847(3) . ?
Si1 C1 1.849(3) . ?
Si1 C4 1.883(3) 3_566 ?
Si1 C3 1.883(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
S1 C5 1.728(3) . ?
S1 C4 1.748(3) . ?
S2 C5 1.728(3) . ?
S2 C3 1.744(3) . ?
S3 C5 1.652(3) . ?
C3 C4 1.354(4) . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 S2 C3 C4 -1.4(3) . . . . ?
C5 S2 C3 Si1 178.91(17) . . . . ?
C2 Si1 C3 C4 -113.3(3) . . . . ?
C1 Si1 C3 C4 123.6(3) . . . . ?
C4 Si1 C3 C4 4.1(4) 3_566 . . . ?
C2 Si1 C3 S2 66.3(2) . . . . ?
C1 Si1 C3 S2 -56.8(2) . . . . ?
C4 Si1 C3 S2 -176.26(16) 3_566 . . . ?
S2 C3 C4 S1 0.2(3) . . . . ?
Si1 C3 C4 S1 179.82(17) . . . . ?
S2 C3 C4 Si1 175.34(17) . . . 3_566 ?
Si1 C3 C4 Si1 -5.0(4) . . . 3_566 ?
C5 S1 C4 C3 1.1(3) . . . . ?
C5 S1 C4 Si1 -174.58(17) . . . 3_566 ?
C4 S1 C5 S3 177.6(2) . . . . ?
C4 S1 C5 S2 -2.0(2) . . . . ?
C3 S2 C5 S3 -177.5(2) . . . . ?
C3 S2 C5 S1 2.1(2) . . . . ?
