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_1567162
_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_compound_source        'synthesis as described'
_chemical_formula_moiety         'C32 H45 B2 N2 P Ru S5'
_chemical_formula_sum            'C32 H45 B2 N2 P Ru S5'
_chemical_formula_weight         771.66
_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
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2020-02-15 deposited with the CCDC.	2022-06-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.089(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.2497(13)
_cell_length_b                   15.0068(10)
_cell_length_c                   19.7663(14)
_cell_measurement_reflns_used    9880
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.5335
_cell_measurement_theta_min      2.4907
_cell_measurement_wavelength     0.71073
_cell_volume                     4634.0(6)
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
'PLATON, A.L.Spek, Acta Cryst. 2009, D65, 148-155'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2019)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (G. Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_orient_matrix_UB_11      -0.0338422
_diffrn_orient_matrix_UB_12      0.0115502
_diffrn_orient_matrix_UB_13      0.0295388
_diffrn_orient_matrix_UB_21      -0.0369143
_diffrn_orient_matrix_UB_22      0.0430843
_diffrn_orient_matrix_UB_23      -0.0389499
_diffrn_orient_matrix_UB_31      -0.0399873
_diffrn_orient_matrix_UB_32      -0.0495485
_diffrn_orient_matrix_UB_33      -0.0269827
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            85468
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.940
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.618
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.106
_exptl_crystal_description       stick
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.620
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.813
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         10624
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0356
_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^)+(0.0190P)^2^+7.6269P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.0872
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8909
_reflns_number_total             10624
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2sc00907b2.cif
_cod_data_source_block           SGGJ17
_cod_depositor_comments
'Adding full bibliography for 1567161--1567164.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1567162
_shelx_res_checksum              31237
_shelx_hkl_checksum              94466
_shelx_fab_checksum              81774