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_1576476
_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         'C41 H34 Cl2 N Os P2 Se'
_chemical_formula_sum            'C41 H34 Cl2 N Os P2 Se'
_chemical_formula_weight         942.69
_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   geom
_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                 100.93
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5636(5)
_cell_length_b                   15.3610(8)
_cell_length_c                   25.2268(15)
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_cell_measurement_temperature    156(2)
_cell_measurement_theta_max      24.3
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_cell_volume                     3638.8(3)
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
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_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
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_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      156(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Kappa Apex3 CMOS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0862
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            69815
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.394
_diffrn_reflns_theta_min         2.112
_diffrn_source                   'Sealed microfocus tube'
_exptl_absorpt_coefficient_mu    4.771
_exptl_absorpt_correction_T_max  0.69
_exptl_absorpt_correction_T_min  0.48
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;   
Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_description       block
_exptl_crystal_F_000             1844
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
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_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     867
_refine_ls_number_reflns         7566
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_refine_ls_restrained_S_all      0.899
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0336
_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^)+(0.0240P)^2^+9.9750P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0680
_refine_ls_wR_factor_ref         0.0724
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6501
_reflns_number_total             7566
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc06346a2.cif
_cod_data_source_block           dg1fn2
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1576476
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.598
_shelx_estimated_absorpt_t_max   0.796
_shelx_res_checksum              29575