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_7709677
_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         'C26 H32 B N Ru S2'
_chemical_formula_sum            'C26 H32 B N Ru S2'
_chemical_formula_weight         534.52
_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   mixed
_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                 102.158(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.1446(16)
_cell_length_b                   15.785(3)
_cell_length_c                   9.154(4)
_cell_measurement_reflns_used    1584
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.61
_cell_measurement_theta_min      2.30
_cell_volume                     2563.0(12)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker axs kappa apex2 Diffractometer'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1483
_diffrn_reflns_av_unetI/netI     0.1482
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            22029
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.815
_diffrn_reflns_theta_max         24.815
_diffrn_reflns_theta_min         1.727
_exptl_absorpt_coefficient_mu    0.788
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_correction_T_min  0.6421
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2012)'
_exptl_crystal_colour            bronze
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         4420
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1694
_refine_ls_R_factor_gt           0.0624
_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^)+(0.0471P)^2^+1.0306P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1545
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2063
_reflns_number_total             4420
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt00242f2.cif
_cod_data_source_block           shelx_CCDC1
_cod_original_cell_volume        2563.2(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7709677
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.858
_shelx_estimated_absorpt_t_max   0.925
_shelx_res_checksum              24617