Easily reduced bis-pincer (NS<sub>2</sub>)<sub>2</sub>molybdenum(iv) to (NHS<sub>2</sub>)<sub>2</sub>Mo(ii) by alcohols vs. redox-inert (NS<sub>2</sub>)(NHS<sub>2</sub>)iron(iii) complexes.
Robles-Marín, Elvis; Mondragón, Alexander; Martínez-Alanis, Paulina R; Aullón, Gabriel; Flores-Alamo, Marcos; Castillo, Ivan; Dalton transactions (Cambridge, England : 2003) 47 (2018) 10932–10940; doi:10.1039/c8dt01562g

data_7046793
_publ_section_title
;
 Easily reduced bis-pincer (NS<sub>2</sub>)<sub>2</sub>molybdenum(iv) to
 (NHS<sub>2</sub>)<sub>2</sub>Mo(ii) by alcohols vs. redox-inert
 (NS<sub>2</sub>)(NHS<sub>2</sub>)iron(iii) complexes.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10932
_journal_page_last               10940
_journal_paper_doi               10.1039/c8dt01562g
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C72 H60 F24 Mo N2 S4'
_chemical_formula_sum            'C72 H60 F24 Mo N2 S4'
_chemical_formula_weight         1633.4
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2017-05-12T12:31:36-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2017-06-02 deposited with the CCDC.
2018-06-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.286(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.936(2)
_cell_length_b                   31.764(3)
_cell_length_c                   19.023(2)
_cell_measurement_reflns_used    3289
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      25.203
_cell_measurement_theta_min      3.611
_cell_volume                     8465.2(18)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics
;
          'Ortep-3 for Windows (Farrugia, 1997)'
      L. J. Farrugia, J. Appl. Crystallogr., 1997, 30, 565.
;
_computing_publication_material
;    
        'WinGX publication routines (Farrugia, 1999)'                 
    L. J. Farrugia, J. Appl. Crystallogr., 1999, 32, 837-838.
;
_computing_structure_refinement
;
      'SHELXL-2014 (Sheldrick, 2015)'
      Sheldrick, G. M. (2015). Acta Cryst. C71, 3--8.
;
_computing_structure_solution
;
      'SHELXT (Sheldrick, 2015)'
      Sheldrick, G. M. (2015). Acta Cryst. A71, 3--8.
;
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.87
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0154575
_diffrn_orient_matrix_UB_12      -0.0212698
_diffrn_orient_matrix_UB_13      -0.0043788
_diffrn_orient_matrix_UB_21      0.0481979
_diffrn_orient_matrix_UB_22      -0.0068004
_diffrn_orient_matrix_UB_23      0.0125795
_diffrn_orient_matrix_UB_31      0.0006342
_diffrn_orient_matrix_UB_32      -0.000173
_diffrn_orient_matrix_UB_33      0.0374591
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1223
_diffrn_reflns_av_unetI/netI     0.2195
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.87
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            28100
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.87
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.429
_diffrn_reflns_theta_min         3.521
_exptl_absorpt_coefficient_mu    0.343
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_description       needle
_exptl_crystal_F_000             3312
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.322
_refine_diff_density_min         -1.663
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.897
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         10203
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.899
_refine_ls_R_factor_all          0.194
_refine_ls_R_factor_gt           0.1136
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1706P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2934
_refine_ls_wR_factor_ref         0.3413
_reflns_Friedel_coverage         0
_reflns_number_gt                3553
_reflns_number_total             10203
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01562g2.cif
_cod_data_source_block           CCDC-3-pinzaMob5-070217_sq
_cod_depositor_comments
'Adding full bibliography for 7046791--7046793.cif.'
_cod_original_cell_volume        8465.2(19)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7046793
_shelx_estimated_absorpt_t_min   0.864
_shelx_estimated_absorpt_t_max   0.983
_shelx_fab_checksum              69273