Cooperative B–H bond activation: dual site borane activation by redox active κ2-N,S-chelated complexes
Zafar, Mohammad; Ahmad, Asif; Saha, Suvam; Ramalakshmi, Rongala; Roisnel, Thierry; Ghosh, Sundargopal; Chemical Science 13 (2022) 8567–8575; doi:10.1039/D2SC00907B

data_1567163
_publ_section_title
;
 Cooperative B--H bond activation: dual site borane activation by redox
 active \k2-N,S-chelated complexes
;
_journal_issue                   29
_journal_name_full               'Chemical Science'
_journal_page_first              8567
_journal_page_last               8575
_journal_paper_doi               10.1039/D2SC00907B
_journal_volume                  13
_journal_year                    2022
_chemical_formula_moiety         'C32 H34 B2 N2 Ru S4, C H2 Cl2'
_chemical_formula_sum            'C33 H36 B2 Cl2 N2 Ru S4'
_chemical_formula_weight         782.47
_space_group_crystal_system      triclinic
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_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
;
2020-10-27 deposited with the CCDC.	2022-06-23 downloaded from the CCDC.
;
_cell_angle_alpha                91.746(5)
_cell_angle_beta                 95.358(6)
_cell_angle_gamma                91.618(5)
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_cell_length_b                   9.0380(16)
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_cell_measurement_reflns_used    9670
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      29.19
_cell_measurement_theta_min      3.17
_cell_volume                     877.7(3)
_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)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
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_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      297(2)
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_diffrn_measured_fraction_theta_max 0.997
_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
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_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
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_diffrn_reflns_point_group_measured_fraction_full 0.997
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_exptl_crystal_colour            yellow
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_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.150
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_refine_diff_density_min         -1.011
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       0.043(4)
_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   1.129
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3426
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0425P)^2^+2.0647P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1137
_refine_ls_wR_factor_ref         0.1206
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3049
_reflns_number_total             3426
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc00907b2.cif
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_cod_depositor_comments
'Adding full bibliography for 1567161--1567164.cif.'
_cod_database_code               1567163
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.881
_shelx_estimated_absorpt_t_max   0.958
_shelx_res_checksum              81428
_shelx_hkl_checksum              90413