Quantifying variation in cooperative B-H bond activations using Os(ii) and Os(iii) κ<sup>2</sup>-<i>N</i>,<i>S</i>-chelated complexes: same, but different.
Gayen, Sourav; Assanar, Faneesha; Shyamal, Sampad; Dorairaj, Dorothy Priyanka; Ghosh, Sundargopal; Chemical science 15 (2024) 15913–15924; doi:10.1039/d4sc05092d

data_1572598
_publ_section_title
;
 Quantifying variation in cooperative B-H bond activations using Os(ii)
 and Os(iii) &#x3ba;<sup>2</sup>-<i>N</i>,<i>S</i>-chelated complexes:
 same, but different.
;
_journal_issue                   38
_journal_name_full               'Chemical science'
_journal_page_first              15913
_journal_page_last               15924
_journal_paper_doi               10.1039/d4sc05092d
_journal_volume                  15
_journal_year                    2024
_chemical_formula_sum            'C39 H29 B N3 Os P S6'
_chemical_formula_weight         963.99
_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-2014/7
_audit_update_record
;
2024-05-03 deposited with the CCDC.	2024-08-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.8767(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_c                   14.8343(5)
_cell_measurement_reflns_used    4436
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.65
_cell_measurement_theta_min      2.25
_cell_volume                     3680.8(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_unetI/netI     0.0673
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26307
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.663
_exptl_absorpt_coefficient_mu    3.883
_exptl_absorpt_correction_T_max  0.800
_exptl_absorpt_correction_T_min  0.469
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5(Bruker AXS.Inc)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.758
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         6473
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0402
_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^)+(0.0315P)^2^+5.4067P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0868
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4788
_reflns_number_total             6473
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc05092d2.cif
_cod_data_source_block           f3
_cod_depositor_comments
'Adding full bibliography for 1572594--1572599.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1572598
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.469
_shelx_estimated_absorpt_t_max   0.800
_shelx_res_checksum              86315