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_7719930
_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            'C30 H24 N6 Ru2 S6'
_chemical_formula_weight         863.05
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2025-06-03 deposited with the CCDC.	2025-11-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.050(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.7479(11)
_cell_length_b                   34.145(6)
_cell_length_c                   12.028(3)
_cell_measurement_reflns_used    279
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      19.5359
_cell_measurement_theta_min      3.2584
_cell_volume                     3072.9(10)
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1753
_diffrn_reflns_av_unetI/netI     0.1804
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19545
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.366
_diffrn_reflns_theta_min         2.505
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    1.425
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5943
_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    1.866
_exptl_crystal_description       needle
_exptl_crystal_F_000             1720
_refine_diff_density_max         0.891
_refine_diff_density_min         -1.032
_refine_diff_density_rms         0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         6180
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1465
_refine_ls_R_factor_gt           0.0829
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0122P)^2^+1.8595P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1561
_refine_ls_wR_factor_ref         0.1996
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3448
_reflns_number_total             6180
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02484f2.cif
_cod_data_source_block           DG7JNR
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7719930
_shelx_shelxl_version_number     2019/1
_shelx_res_checksum              18091
_shelx_hkl_checksum              31910