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_1572597
_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_moiety         'C28 H25 B N2 O Os P S2'
_chemical_formula_sum            'C28 H25 B N2 O Os P S2'
_chemical_formula_weight         701.60
_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
;
2024-05-04 deposited with the CCDC.	2024-08-19 downloaded from the CCDC.
;
_cell_angle_alpha                69.327(2)
_cell_angle_beta                 85.219(2)
_cell_angle_gamma                68.0700(10)
_cell_formula_units_Z            2
_cell_length_a                   9.7769(3)
_cell_length_b                   11.7895(4)
_cell_length_c                   13.7966(6)
_cell_measurement_reflns_used    9036
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.50
_cell_measurement_theta_min      2.94
_cell_volume                     1378.05(9)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Bruker D8 VENTURE diffractometer with PHOTON II detector'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0131
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            66657
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.496
_diffrn_reflns_theta_min         3.093
_exptl_absorpt_coefficient_mu    4.860
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.5303
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_description       block
_exptl_crystal_F_000             686
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.162
_exptl_crystal_size_min          0.138
_refine_diff_density_max         1.346
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.216
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         5124
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.218
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0177
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0059P)^2^+2.1764P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0372
_refine_ls_wR_factor_ref         0.0441
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4672
_reflns_number_total             5124
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc05092d2.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
'Adding full bibliography for 1572594--1572599.cif.'
_cod_database_code               1572597
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.323
_shelx_estimated_absorpt_t_max   0.554
_shelx_res_checksum              14135