Selective NH<sub>3</sub>-to-N<sub>2</sub>H<sub>4</sub> conversion electrocatalysed by ruthenium(ii)-cymene complexes.
Zhang, Xi; Zhao, Shan; Zhou, Chen; Chen, Guo; Cao, Liru; Lin, Jian; Tang, Chen; Liu, Zhi-Yan; He, Piao; Yi, Xiao-Yi; Chemical science 17 (2026) 5595–5603; doi:10.1039/d5sc08826g

data_1576921
_publ_section_title
;
 Selective NH<sub>3</sub>-to-N<sub>2</sub>H<sub>4</sub> conversion
 electrocatalysed by ruthenium(ii)-cymene complexes.
;
_journal_issue                   11
_journal_name_full               'Chemical science'
_journal_page_first              5595
_journal_page_last               5603
_journal_paper_doi               10.1039/d5sc08826g
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         'C19 H21 Cl N2 Ru'
_chemical_formula_sum            'C19 H21 Cl N2 Ru'
_chemical_formula_weight         413.90
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-12-20
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-12-20 deposited with the CCDC.	2026-01-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.604(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9304(8)
_cell_length_b                   12.1713(13)
_cell_length_c                   18.2053(19)
_cell_measurement_reflns_used    9801
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.26
_cell_volume                     1737.5(3)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25194
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.545
_diffrn_reflns_theta_min         2.020
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.056
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6934
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0454 before and 0.0317 after correction.
The Ratio of minimum to maximum transmission is 0.9301.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'clear light pink'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_refine_diff_density_max         0.572
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3990
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0237
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0303P)^2^+1.0263P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0575
_refine_ls_wR_factor_ref         0.0607
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3483
_reflns_number_total             3990
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc08826g2.cif
_cod_data_source_block           zx_1_0m
_cod_database_code               1576921
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00S(H00S)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C2(H2), C5(H5), C00R(H00R), C00T(H00T), C00U(H00U),
 C00Y(H00Y), C011(H011), C014(H014), C018(H018)
2.c Idealised Me refined as rotating group:
 C00X(H00A,H00B,H00C), C015(H01A,H01B,H01C), C01A(H01D,H01E,H01F)
;
_shelx_res_checksum              27939
_olex2_submission_special_instructions 'No special instructions were received'