Hydroboration via metal-bound σ(B–H) bonds in Ru-(σ-borate) complexes: a pathway to η4-HBCC-σ,π-borataallyl complexes
Gayen, Sourav; Satapathi, Snigdha; Patel, Deepak Kumar; Ghosh, Sundargopal; Dalton Transactions  (2025) –; doi:10.1039/D5DT02484F

data_7719929
_publ_section_title
;
 Hydroboration via metal-bound \s(B--H) bonds in Ru-(\s-borate) complexes:
 a pathway to \h4-HBCC-\s,\p-borataallyl complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D5DT02484F
_journal_year                    2025
_chemical_formula_sum            'C19 H25 B N O2 Ru Se'
_chemical_formula_weight         490.24
_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
;
2025-06-03 deposited with the CCDC.	2025-11-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.227(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3439(14)
_cell_length_b                   15.119(3)
_cell_length_c                   16.364(3)
_cell_measurement_temperature    287(2)
_cell_volume                     2024.8(6)
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      287(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.954
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15482
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.339
_diffrn_reflns_theta_min         2.538
_exptl_absorpt_coefficient_mu    2.583
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_F_000             980
_refine_diff_density_max         2.406
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         4820
_refine_ls_number_restraints     437
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0731P)^2^+2.6891P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1314
_refine_ls_wR_factor_ref         0.1409
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3812
_reflns_number_total             4820
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02484f2.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        2024.9(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7719929
_shelx_shelxl_version_number     2019/3
_shelx_res_checksum              51550
_shelx_hkl_checksum              54612