Radical and diradical states of bis(molybdenocene dithiolene) complexes.
Youssef, Khalil; Poidevin, Corentin; Vacher, Antoine; Fihey, Arnaud; Le Gal, Yann; Roisnel, Thierry; Lorcy, Dominique; Dalton transactions (Cambridge, England : 2003) 53 (2024) 9763–9776; doi:10.1039/d4dt00694a

data_7716103
_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_absolute_configuration ad
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C11 H10 Mo O S2'
_chemical_formula_sum            'C11 H10 Mo O S2'
_chemical_formula_weight         318.25
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 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                 102.634(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.0971(13)
_cell_length_b                   10.8907(12)
_cell_length_c                   16.869(2)
_cell_measurement_reflns_used    9122
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.4878
_cell_measurement_theta_min      2.5446
_cell_measurement_wavelength     0.710730
_cell_volume                     2168.6(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, 2021)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 CMOS-PHOTON70
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_orient_matrix_UB_11      -0.0116187
_diffrn_orient_matrix_UB_12      0.0866581
_diffrn_orient_matrix_UB_13      0.0160096
_diffrn_orient_matrix_UB_21      -0.0553545
_diffrn_orient_matrix_UB_22      -0.0288718
_diffrn_orient_matrix_UB_23      0.0321382
_diffrn_orient_matrix_UB_31      0.0630682
_diffrn_orient_matrix_UB_32      -0.0093761
_diffrn_orient_matrix_UB_33      0.0490051
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8162
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.488
_diffrn_reflns_theta_min         2.475
_diffrn_source_current           1.00
_diffrn_source_power             50.0
_diffrn_source_voltage           50.00
_exptl_absorpt_coefficient_mu    1.560
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_correction_T_min  0.553
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.949
_exptl_crystal_description       stick
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.490
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.603
_refine_diff_density_min         -1.283
_refine_diff_density_rms         0.146
_refine_ls_abs_structure_details
;
Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.09(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4096
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0617
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1347P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1540
_refine_ls_wR_factor_ref         0.1544
_reflns_Friedel_coverage         0.656
_reflns_Friedel_fraction_full    0.688
_reflns_Friedel_fraction_max     0.653
_reflns_number_gt                4051
_reflns_number_total             4096
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d4dt00694a2.cif
_cod_data_source_block           Cp2MoS2CO
_cod_depositor_comments
'Adding full bibliography for 7716097--7716104.cif.'
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7716103
_shelx_res_checksum              94993