Cooperative B–H activation by Cp* based κ2-N,S-chelated Ru(ii) and Mo(ii) complexes (Cp* = η5-C5Me5)
Saha, Suvam; Haridas, Anagha; Assanar, Faneesha; Bansal, Charu; Sudhadevi Antharjanam, P. K.; Ghosh, Sundargopal; Dalton Transactions  (2022) –; doi:10.1039/D2DT00242F

data_7709678
_publ_section_title
;
 Cooperative B--H activation by Cp* based \k2-N,S-chelated Ru(ii) and
 Mo(ii) complexes (Cp* = \h5-C5Me5)
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00242F
_journal_year                    2022
_chemical_formula_moiety         'C20 H23 N2 S4 Ta'
_chemical_formula_sum            'C20 H23 N2 S4 Ta'
_chemical_formula_weight         600.59
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-11-09 deposited with the CCDC.	2022-02-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.9960(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.8469(7)
_cell_length_b                   9.0723(4)
_cell_length_c                   32.0883(14)
_cell_measurement_reflns_used    9877
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      72.39
_cell_measurement_theta_min      5.81
_cell_volume                     4290.0(3)
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
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_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Bruker D8 VENTURE diffractometer with PHOTON II detector'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_source         'micro-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_unetI/netI     0.0864
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
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_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
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_diffrn_reflns_theta_max         66.466
_diffrn_reflns_theta_min         2.775
_exptl_absorpt_coefficient_mu    13.154
_exptl_absorpt_correction_T_max  0.7524
_exptl_absorpt_correction_T_min  0.3571
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.860
_exptl_crystal_description       block
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.120
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_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.706
_refine_diff_density_min         -1.391
_refine_diff_density_rms         0.226
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         35743
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0708
_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^)+(0.0361P)^2^+148.2489P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1788
_refine_ls_wR_factor_ref         0.1891
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_reflns_number_gt                31530
_reflns_number_total             35743
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt00242f2.cif
_cod_data_source_block           shelx_CCDC2
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7709678
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_shelx_estimated_absorpt_t_min   0.301
_shelx_estimated_absorpt_t_max   0.559
_shelx_res_checksum              62751