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#$Date: 2021-10-29 01:01:26 +0300 (Fri, 29 Oct 2021) $
#$Revision: 270098 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/91/7129150.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_7129150
loop_
_publ_author_name
'Elvers, Benedict Josua'
'Krewald, Vera'
'Schulzke, Carola'
'Fischer, Christian'
_publ_section_title
;
 Reduction induced S-nucleophilicity in mono-dithiolene molybdenum
 complexes - in situ generation of sulfonium ligands
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC05335C
_journal_year                    2021
_chemical_formula_moiety         'C6 H6 O S3'
_chemical_formula_sum            'C6 H6 O S3'
_chemical_formula_weight         190.29
_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_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-07-05 deposited with the CCDC.	2021-10-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.66(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.986(2)
_cell_length_b                   7.7681(16)
_cell_length_c                   16.643(3)
_cell_measurement_reflns_used    6423
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      59.0
_cell_measurement_theta_min      3.9
_cell_volume                     1522.9(5)
_computing_cell_refinement       'X-Area by STOE & Cie GmbH 2010'
_computing_data_collection       'X-Area by STOE & Cie GmbH 2010'
_computing_data_reduction        'X-Area by STOE & Cie GmbH 2010'
_computing_molecular_graphics    'XP Version 5.1 by Bruker AXS 1998'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      170(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.517
_diffrn_measured_fraction_theta_max 0.497
_diffrn_measurement_device_type  'STOE IPDS2T'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1013
_diffrn_reflns_av_unetI/netI     0.1183
_diffrn_reflns_Laue_measured_fraction_full 0.517
_diffrn_reflns_Laue_measured_fraction_max 0.497
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6120
_diffrn_reflns_point_group_measured_fraction_full 0.517
_diffrn_reflns_point_group_measured_fraction_max 0.497
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.483
_diffrn_reflns_theta_min         2.491
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.894
_exptl_absorpt_correction_T_max  0.9990
_exptl_absorpt_correction_T_min  0.9667
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_description       plate
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.226
_exptl_crystal_size_mid          0.178
_exptl_crystal_size_min          0.031
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2109
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.1177
_refine_ls_R_factor_gt           0.0523
_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)+(0.0429P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1000
_refine_ls_wR_factor_ref         0.1163
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1192
_reflns_number_total             2109
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc05335c2.cif
_cod_data_source_block           BE-94-2B
_cod_original_cell_volume        1522.8(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7129150
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.824
_shelx_estimated_absorpt_t_max   0.973
_exptl_absorpt_special_details
;
programs X-Red32 and X-Shape by STOE & Cie GmbH 2010
;
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
S1 S 0.4398(4) 0.2478(2) 0.57485(16) 0.0341(8) Uani 1 1 d . . . . .
S2 S 0.64691(18) 0.0409(2) 0.60016(11) 0.0346(5) Uani 1 1 d . . . . .
S3 S 0.34348(19) -0.1681(3) 0.72067(11) 0.0321(5) Uani 1 1 d . . . . .
O1 O 0.6316(5) 0.3520(8) 0.5370(3) 0.0515(18) Uani 1 1 d . . . . .
C1 C 0.5810(10) 0.2377(10) 0.5672(5) 0.041(3) Uani 1 1 d . . . . .
C2 C 0.4348(6) 0.0418(9) 0.6188(4) 0.0277(17) Uani 1 1 d . . . . .
C3 C 0.3233(6) -0.0077(9) 0.6407(4) 0.0295(17) Uani 1 1 d . . . . .
H3A H 0.272425 -0.053928 0.591760 0.035 Uiso 1 1 calc R U . . .
H3B H 0.286739 0.095422 0.659333 0.035 Uiso 1 1 calc R U . . .
C4 C 0.4282(8) -0.3110(11) 0.6708(5) 0.033(2) Uani 1 1 d . . . . .
H4A H 0.438977 -0.422100 0.700369 0.040 Uiso 1 1 calc R U . . .
H4B H 0.388978 -0.333749 0.614047 0.040 Uiso 1 1 calc R U . . .
C5 C 0.5400(15) -0.2295(11) 0.6702(7) 0.036(3) Uani 1 1 d . . . . .
H5A H 0.585188 -0.304571 0.640393 0.043 Uiso 1 1 calc R U . . .
H5B H 0.581709 -0.217720 0.727154 0.043 Uiso 1 1 calc R U . . .
C6 C 0.5270(6) -0.0506(8) 0.6295(4) 0.0274(16) Uani 1 1 d . . . . .
S4 S 1.06201(17) 0.7476(2) 0.58755(11) 0.0253(4) Uani 1 1 d . . . . .
S5 S 0.83205(14) 0.6048(2) 0.56017(9) 0.0248(4) Uani 1 1 d . . . . .
S6 S 1.12144(17) 0.2833(2) 0.73572(10) 0.0285(4) Uani 1 1 d . . . . .
O2 O 0.8803(4) 0.9152(5) 0.5136(3) 0.0342(11) Uani 1 1 d . . . . .
C7 C 0.9164(6) 0.7846(8) 0.5477(4) 0.0241(14) Uani 1 1 d . . . . .
C8 C 1.0451(6) 0.5425(8) 0.6254(4) 0.0213(14) Uani 1 1 d . . . . .
C9 C 1.1504(6) 0.4554(8) 0.6700(4) 0.0275(14) Uani 1 1 d . . . . .
H9A H 1.199020 0.542095 0.703312 0.033 Uiso 1 1 calc R U . . .
H9B H 1.193390 0.408687 0.629484 0.033 Uiso 1 1 calc R U . . .
C10 C 1.0081(7) 0.1828(8) 0.6649(4) 0.0303(15) Uani 1 1 d . . . . .
H10A H 1.037251 0.147017 0.615495 0.036 Uiso 1 1 calc R U . . .
H10B H 0.983246 0.077938 0.690391 0.036 Uiso 1 1 calc R U . . .
C11 C 0.9063(6) 0.3010(9) 0.6394(4) 0.0267(16) Uani 1 1 d . . . . .
H11A H 0.853474 0.247762 0.593276 0.032 Uiso 1 1 calc R U . . .
H11B H 0.865487 0.313570 0.685626 0.032 Uiso 1 1 calc R U . . .
C12 C 0.9406(6) 0.4761(9) 0.6140(4) 0.0274(16) 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'
O O 0.0106 0.0060 '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
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 S1 C2 95.7(4) . . ?
C6 S2 C1 95.4(5) . . ?
C4 S3 C3 95.5(4) . . ?
O1 C1 S1 124.2(8) . . ?
O1 C1 S2 121.7(10) . . ?
S1 C1 S2 114.0(5) . . ?
C6 C2 C3 126.7(7) . . ?
C6 C2 S1 117.6(6) . . ?
C3 C2 S1 115.7(5) . . ?
C2 C3 S3 110.6(5) . . ?
C2 C3 H3A 109.5 . . ?
S3 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
S3 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
C5 C4 S3 109.0(7) . . ?
C5 C4 H4A 109.9 . . ?
S3 C4 H4A 109.9 . . ?
C5 C4 H4B 109.9 . . ?
S3 C4 H4B 109.9 . . ?
H4A C4 H4B 108.3 . . ?
C4 C5 C6 111.7(10) . . ?
C4 C5 H5A 109.3 . . ?
C6 C5 H5A 109.3 . . ?
C4 C5 H5B 109.3 . . ?
C6 C5 H5B 109.3 . . ?
H5A C5 H5B 107.9 . . ?
C2 C6 C5 124.8(10) . . ?
C2 C6 S2 117.3(6) . . ?
C5 C6 S2 117.8(8) . . ?
C8 S4 C7 96.4(3) . . ?
C12 S5 C7 97.2(3) . . ?
C9 S6 C10 97.5(3) . . ?
O2 C7 S5 124.1(6) . . ?
O2 C7 S4 123.8(5) . . ?
S5 C7 S4 112.0(3) . . ?
C12 C8 C9 125.3(6) . . ?
C12 C8 S4 118.1(6) . . ?
C9 C8 S4 116.6(5) . . ?
C8 C9 S6 113.3(5) . . ?
C8 C9 H9A 108.9 . . ?
S6 C9 H9A 108.9 . . ?
C8 C9 H9B 108.9 . . ?
S6 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C11 C10 S6 112.9(5) . . ?
C11 C10 H10A 109.0 . . ?
S6 C10 H10A 109.0 . . ?
C11 C10 H10B 109.0 . . ?
S6 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
C12 C11 C10 112.1(6) . . ?
C12 C11 H11A 109.2 . . ?
C10 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
C10 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C8 C12 C11 127.4(7) . . ?
C8 C12 S5 116.1(6) . . ?
C11 C12 S5 116.4(5) . . ?
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
S1 C1 1.722(13) . ?
S1 C2 1.765(7) . ?
S2 C6 1.751(8) . ?
S2 C1 1.762(10) . ?
S3 C4 1.806(9) . ?
S3 C3 1.807(6) . ?
O1 C1 1.233(10) . ?
C2 C6 1.302(10) . ?
C2 C3 1.499(10) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.484(19) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.542(11) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
S4 C8 1.739(6) . ?
S4 C7 1.772(7) . ?
S5 C12 1.751(7) . ?
S5 C7 1.759(7) . ?
S6 C9 1.802(6) . ?
S6 C10 1.804(7) . ?
O2 C7 1.203(7) . ?
C8 C12 1.336(12) . ?
C8 C9 1.502(9) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.524(10) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.504(10) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C3 H3A S4 0.99 2.95 3.630(7) 127.1 1_445 yes
C3 H3A O2 0.99 2.53 3.279(8) 132.3 3_666 yes
C3 H3B S6 0.99 2.93 3.857(8) 155.8 1_455 yes
C4 H4B O1 0.99 2.48 3.414(10) 156.4 3_656 yes
C9 H9A S3 0.99 2.82 3.727(7) 152.4 1_665 yes
C10 H10A O2 0.99 2.57 3.558(8) 174.3 3_766 yes
C10 H10B S6 0.99 2.98 3.966(6) 172.5 2_746 yes
C11 H11A S2 0.99 2.97 3.663(8) 127.8 . yes
