Hydride-mediated ammonia borane dehydrogenation in water by arene-Ru(II) catalysts revealed through real-time gas evolution.
M, Thillai Natarajan; Padhi, Sumanta Kumar; Chemical communications (Cambridge, England) 62 (2026) 5880–5884; doi:10.1039/d5cc06735a

data_7135421
_publ_section_title
;
 Hydride-mediated ammonia borane dehydrogenation in water by arene-Ru(II)
 catalysts revealed through real-time gas evolution.
;
_journal_issue                   21
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5880
_journal_page_last               5884
_journal_paper_doi               10.1039/d5cc06735a
_journal_volume                  62
_journal_year                    2026
_chemical_formula_moiety
'C17 H21 Cl N2 Ru, C17 H19 Cl N2 Ru, 2(F6 P), 1[OH2]'
_chemical_formula_sum            'C34 H40 Cl2 F12 N4 P2 Ru2'
_chemical_formula_weight         1067.687
_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'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-11-26
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2025-11-26 deposited with the CCDC.	2026-02-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.147(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4601(16)
_cell_length_b                   15.895(2)
_cell_length_c                   26.358(6)
_cell_measurement_reflns_used    2667
_cell_measurement_temperature    293
_cell_measurement_theta_max      23.9250
_cell_measurement_theta_min      2.5610
_cell_volume                     3953.0(12)
_computing_cell_refinement       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0303
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.9690
_diffrn_measured_fraction_theta_max 0.9690
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -30.00   9.00   1.00   55.50    --  -16.64 -77.00-150.00   39
  2  \w    -81.00   0.00   1.00   55.50    --  -16.64 -57.00   0.00   81
  3  \w    -83.00   5.00   1.00   55.50    --  -16.64 -19.00  60.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0027701000
_diffrn_orient_matrix_UB_12      -0.0108895000
_diffrn_orient_matrix_UB_13      0.0260636000
_diffrn_orient_matrix_UB_21      0.0751139000
_diffrn_orient_matrix_UB_22      -0.0008729000
_diffrn_orient_matrix_UB_23      0.0027822000
_diffrn_orient_matrix_UB_31      0.0008515000
_diffrn_orient_matrix_UB_32      0.0432934000
_diffrn_orient_matrix_UB_33      0.0066165000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_av_unetI/netI     0.1655
_diffrn_reflns_Laue_measured_fraction_full 0.9690
_diffrn_reflns_Laue_measured_fraction_max 0.9690
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            18943
_diffrn_reflns_point_group_measured_fraction_full 0.9690
_diffrn_reflns_point_group_measured_fraction_max 0.9690
_diffrn_reflns_theta_full        24.9995
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.01
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.069
_exptl_absorpt_correction_T_max  0.825
_exptl_absorpt_correction_T_min  0.782
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.69a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_description       block
_exptl_crystal_F_000             2121.616
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.0587
_refine_diff_density_min         -1.0718
_refine_diff_density_rms         0.2635
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             10.1295
_refine_ls_goodness_of_fit_ref   0.9069
_refine_ls_matrix_type           full
_refine_ls_number_constraints    68
_refine_ls_number_parameters     505
_refine_ls_number_reflns         6741
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.9069
_refine_ls_R_factor_all          0.1113
_refine_ls_R_factor_gt           0.0503
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0526
_refine_ls_wR_factor_ref         0.0663
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              31
_reflns_limit_l_min              0
_reflns_number_gt                4075
_reflns_number_total             6741
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5cc06735a2.cif
_cod_data_source_block           SKP_TN_X_25_R_A
_cod_depositor_comments
'Adding full bibliography for 7135420--7135422.cif.'
_cod_database_code               7135421
_chemical_oxdiff_formula         'C H N Ru Cl P F'
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 5.021
_oxdiff_exptl_absorpt_empirical_full_min 0.519