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_1576471
_publ_section_title
;
 Cooperative borane activation by tuning hemilability of different
 Os-&#x3ba;<sup>2</sup>-<i>N</i>,<i>Se</i>-chelated complexes.
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_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         'C28 H28 B3 N2 Os P Se2, 0.5[CH2Cl2]'
_chemical_formula_sum            'C28.5 H29 B3 Cl N2 Os P Se2'
_chemical_formula_weight         846.604
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_audit_creation_date             2025-09-16
_audit_creation_method
;
Olex2 1.5-dev
(compiled 2025.09.10 svn.r853ed1b7 for OlexSys, GUI svn.r7233)
;
_audit_update_record
;
2025-11-19 deposited with the CCDC.	2025-11-26 downloaded from the CCDC.
;
_cell_angle_alpha                78.036(1)
_cell_angle_beta                 81.905(1)
_cell_angle_gamma                84.906(1)
_cell_formula_units_Z            4
_cell_length_a                   11.1170(3)
_cell_length_b                   15.9224(5)
_cell_length_c                   17.8651(5)
_cell_measurement_reflns_used    9401
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.38
_cell_measurement_theta_min      2.32
_cell_volume                     3056.97(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX6'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9997
_diffrn_measured_fraction_theta_max 0.9997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_Laue_measured_fraction_full 0.9997
_diffrn_reflns_Laue_measured_fraction_max 0.9997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            37653
_diffrn_reflns_point_group_measured_fraction_full 0.9997
_diffrn_reflns_point_group_measured_fraction_max 0.9997
_diffrn_reflns_theta_full        24.9995
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    6.713
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.3499
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sevvana, M., Ruf, M., Us\'on, I., Sheldrick, G. M., and Herbst-Irmer, R. (2019)
"Non-merohedral twinning: from minerals to proteins"
Acta. Cryst. D75, 1040-1050.
doi:10.1107/S2059798319010179
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_description       Block
_exptl_crystal_F_000             1618.874
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.3344
_refine_diff_density_min         -1.6516
_refine_diff_density_rms         0.1602
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             12.9121
_refine_ls_goodness_of_fit_ref   1.0285
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    92
_refine_ls_number_parameters     707
_refine_ls_number_reflns         10760
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.0284
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0282
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0357P)^2^+1.4742P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0668
_refine_ls_wR_factor_ref         0.0712
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -12
_reflns_limit_k_max              18
_reflns_limit_k_min              -18
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                8972
_reflns_number_total             10760
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5sc06346a2.cif
_cod_data_source_block           FaneeshaB3
_cod_original_formula_sum        'C28.5 H29 B3 Cl1 N2 Os1 P1 Se2'
_cod_database_code               1576471
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 B2-H2c
 1.08 with sigma of 0.02
 B1-H2c
 1.45 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1a), C2(H2), C3(H3a), C4(H4a), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12),
  C13(H13), C14(H14), C15(H15), C16(H16), C18(H18), C19(H19), C20(H20),
 C21(H21), C22(H22), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C30(H30),
  C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37),
 C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), C46(H46), C47(H47), C48(H48),
  C49(H49), C50(H50), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 76 electrons were 
found in a volume of 255\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 0.5 DCM per Formula Unit 
which account for 84 electrons per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'