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_7709676
_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         'C28 H32 B Mo N O2 S2'
_chemical_formula_sum            'C28 H32 B Mo N O2 S2'
_chemical_formula_weight         585.41
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -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.
;
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_cell_angle_gamma                104.039(2)
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_cell_length_b                   11.4436(5)
_cell_length_c                   16.2874(8)
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_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.05
_cell_measurement_theta_min      3.08
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_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
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_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
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_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker axs kappa apex3 CMOS 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  0.0617
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_Laue_measured_fraction_full 0.996
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_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
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_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28995
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
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_exptl_absorpt_coefficient_mu    0.671
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_exptl_absorpt_correction_T_min  0.6398
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_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            red
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_exptl_crystal_size_max          0.120
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_refine_ls_extinction_coef       0.0117(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         4723
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0593
_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^)+(0.0143P)^2^+10.8106P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                3966
_reflns_number_total             4723
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_original_cell_volume        1341.06(10)
_cod_database_code               7709676
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.924
_shelx_estimated_absorpt_t_max   0.936
_shelx_res_checksum              99192