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_7135420
_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 H23 Cl N3 Ru, Cl, 3(H2 O)'
_chemical_formula_sum            'C17 H29 Cl2 N3 O3 Ru'
_chemical_formula_weight         495.408
_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'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     dual
_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                 110.596(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3950(7)
_cell_length_b                   17.1279(9)
_cell_length_c                   11.6609(7)
_cell_measurement_reflns_used    4785
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.8380
_cell_measurement_theta_min      2.2560
_cell_volume                     2130.4(2)
_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    'SHELXT  (Sheldrick, 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 1.0000
_diffrn_measured_fraction_theta_max 0.8425
_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    -50.00  28.00   1.00   21.50    --   13.76 -38.00 -60.00   78
  2  \w      8.00  34.00   1.00   21.50    --   13.76  77.00 150.00   26
  3  \w    -68.00 -42.00   1.00   21.50    --  -15.95 127.00-103.00   26
  4  \w    -82.00  -5.00   1.00   21.50    --  -15.95 -57.00-180.00   77
;
_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      -0.0360424000
_diffrn_orient_matrix_UB_12      -0.0323181000
_diffrn_orient_matrix_UB_13      -0.0313181000
_diffrn_orient_matrix_UB_21      0.0481508000
_diffrn_orient_matrix_UB_22      -0.0257185000
_diffrn_orient_matrix_UB_23      0.0349638000
_diffrn_orient_matrix_UB_31      -0.0285303000
_diffrn_orient_matrix_UB_32      -0.0025099000
_diffrn_orient_matrix_UB_33      0.0449692000
_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  0.0273
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_Laue_measured_fraction_full 1.0000
_diffrn_reflns_Laue_measured_fraction_max 0.8425
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10263
_diffrn_reflns_point_group_measured_fraction_full 1.0000
_diffrn_reflns_point_group_measured_fraction_max 0.8425
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         29.35
_diffrn_reflns_theta_min         2.15
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.008
_exptl_absorpt_correction_T_max  0.803
_exptl_absorpt_correction_T_min  0.771
_exptl_absorpt_correction_type   multi-scan
_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    1.545
_exptl_crystal_description       block
_exptl_crystal_F_000             1012.721
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.5867
_refine_diff_density_min         -0.4615
_refine_diff_density_rms         0.1067
_refine_ls_d_res_high            0.7250
_refine_ls_d_res_low             9.4748
_refine_ls_goodness_of_fit_ref   1.0322
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    42
_refine_ls_number_parameters     255
_refine_ls_number_reflns         4931
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.0314
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0303P)^2^+1.0839P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0821
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              8
_reflns_limit_h_min              -15
_reflns_limit_k_max              23
_reflns_limit_k_min              0
_reflns_limit_l_max              15
_reflns_limit_l_min              -7
_reflns_number_gt                3737
_reflns_number_total             4931
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5cc06735a2.cif
_cod_data_source_block           SKP_TN_X22_A
_cod_depositor_comments
'Adding full bibliography for 7135420--7135422.cif.'
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_database_code               7135420
_chemical_oxdiff_formula         'C68 H92 Cl8 N24 Ru4 '
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O1-H1b
 0.84 with sigma of 0.02
 O1-H1a
 0.84 with sigma of 0.02
 H2b-O2
 0.84 with sigma of 0.02
 O2-H2a
 0.84 with sigma of 0.02
 H2a-H3a
 2.3 with sigma of 0.02
 H1b-H1a
 1.39 with sigma of 0.04
 H2a-H2b
 1.39 with sigma of 0.04
3.a Free rotating group:
 O3(H3a,H3b)
3.b Secondary CH2 refined with riding coordinates:
 C7(H7a,H7b), C8(H8a,H8b), C11(H11a,H11b), C6(H6a,H6b), C10(H10a,H10b)
3.c Aromatic/amide H refined with riding coordinates:
 C17(H17), C15(H15), C12(H12), C16(H16), C1(H1), C13(H13), C2(H2), C14(H14),
 C4(H4), C3(H3)
3.d Idealised Me refined as rotating group:
 C9(H9a,H9b,H9c)
;
_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 1.435
_oxdiff_exptl_absorpt_empirical_full_min 0.763