Reduction induced S-nucleophilicity in mono-dithiolene molybdenum complexes - in situ generation of sulfonium ligands
Elvers, Benedict Josua; Krewald, Vera; Schulzke, Carola; Fischer, Christian; Chemical Communications  (2021) –; doi:10.1039/D1CC05335C

data_7129150
_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
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
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_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
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_cell_length_c                   16.643(3)
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_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'
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_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       \w
_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
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_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
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_exptl_crystal_size_min          0.031
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_refine_diff_density_min         -0.327
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_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/[\s^2^(Fo^2^)+(0.0429P)^2^] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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_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
;
_shelx_res_checksum              47310
_shelx_hkl_checksum              92940