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_1576478
_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         'C44 H31 B2 F12 N2 Os P Se3, C7 H8'
_chemical_formula_sum            'C51 H39 B2 F12 N2 Os P Se3'
_chemical_formula_weight         1387.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                90
_cell_angle_beta                 97.324(2)
_cell_angle_gamma                90
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_cell_measurement_temperature    150(2)
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_cell_measurement_theta_min      2.192
_cell_volume                     4954.1(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX6'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
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_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1667
_diffrn_reflns_av_unetI/netI     0.0592
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_h_min       -14
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_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            260662
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.298
_diffrn_reflns_theta_min         2.003
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    4.895
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6454
_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            orange
_exptl_crystal_density_diffrn    1.860
_exptl_crystal_description       needle
_exptl_crystal_F_000             2680
_exptl_crystal_size_max          0.121
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.053
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_refine_diff_density_min         -1.505
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_restraints     823
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0327P)^2^+36.4141P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1040
_refine_ls_wR_factor_ref         0.1149
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9311
_reflns_number_total             12305
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc06346a2.cif
_cod_data_source_block           fadgf1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1576478
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.589
_shelx_estimated_absorpt_t_max   0.781
_shelx_res_checksum              12138