Cooperative borane activation by tuning hemilability of different Os-κ<sup>2</sup>-<i>N</i>,<i>Se</i>-chelated complexes.
Assanar, Faneesha; Gayen, Sourav; Patel, Deepak Kumar; Pradeep, Thalappil; Ghosh, Sundargopal; Chemical science 17 (2026) 3129–3140; doi:10.1039/d5sc06346a

data_1576479
_publ_section_title
;
 Cooperative borane activation by tuning hemilability of different
 Os-&#x3ba;<sup>2</sup>-<i>N</i>,<i>Se</i>-chelated complexes.
;
_journal_issue                   6
_journal_name_full               'Chemical science'
_journal_page_first              3129
_journal_page_last               3140
_journal_paper_doi               10.1039/d5sc06346a
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         'C66 H45 B F12 N2 Os P2 S4, 0.5[C7 H8]'
_chemical_formula_sum            'C69.5 H49 B F12 N2 Os P2 S4'
_chemical_formula_weight         1531.29
_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-2019/3
_audit_update_record
;
2025-11-19 deposited with the CCDC.	2025-11-26 downloaded from the CCDC.
;
_cell_angle_alpha                73.662(2)
_cell_angle_beta                 84.215(2)
_cell_angle_gamma                87.098(2)
_cell_formula_units_Z            6
_cell_length_a                   20.9226(9)
_cell_length_b                   24.4708(12)
_cell_length_c                   24.7349(12)
_cell_measurement_reflns_used    9886
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.6
_cell_measurement_theta_min      2.8
_cell_volume                     12087.5(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX6'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2795
_diffrn_reflns_av_unetI/netI     0.1469
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            369701
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.957
_diffrn_source                   'Sealed microfocus tube'
_exptl_absorpt_coefficient_mu    1.789
_exptl_absorpt_correction_T_max  0.77
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_description       block
_exptl_crystal_F_000             4578
_exptl_crystal_size_max          0.105
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.308
_refine_diff_density_min         -0.932
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2745
_refine_ls_number_reflns         42528
_refine_ls_number_restraints     1284
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.1385
_refine_ls_R_factor_gt           0.0622
_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^)+(0.0767P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1417
_refine_ls_wR_factor_ref         0.1864
_reflns_Friedel_coverage         0.000
_reflns_number_gt                22231
_reflns_number_total             42528
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc06346a2.cif
_cod_data_source_block           dg21fn
_cod_original_formula_sum        'C69.50 H49 B F12 N2 Os P2 S4'
_cod_database_code               1576479
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.834
_shelx_estimated_absorpt_t_max   0.965
_shelx_res_checksum              3007
_shelx_fab_checksum              24420