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_1576922
_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         'C21 H25 Cl N2 Ru, H2 O'
_chemical_formula_sum            'C21 H27 Cl N2 O Ru'
_chemical_formula_weight         459.96
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-12-21
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-12-21 deposited with the CCDC.	2026-01-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.866(4)
_cell_length_b                   9.926(2)
_cell_length_c                   29.844(8)
_cell_measurement_reflns_used    3061
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      23.85
_cell_measurement_theta_min      2.61
_cell_volume                     4107.5(18)
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_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  0.0495
_diffrn_reflns_av_unetI/netI     0.0505
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            19143
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.410
_diffrn_reflns_theta_min         2.005
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.905
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6662
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0693 before and 0.0476 after correction.
The Ratio of minimum to maximum transmission is 0.8935.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_description       block
_exptl_crystal_F_000             1888
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         4641
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0389P)^2^+1.7746P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.0971
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3040
_reflns_number_total             4641
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc08826g2.cif
_cod_data_source_block           1
_cod_original_cell_volume        4107.4(18)
_cod_database_code               1576922
_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, All O(H,H) groups
2.a Free rotating group:
 O1(H1A,H1B)
2.b Ternary CH refined with riding coordinates:
 C00O(H00O)
2.c Aromatic/amide H refined with riding coordinates:
 C007(H007), C008(H008), C3(H3), C6(H6), C00C(H00C), C5(H5), C00E(H00E),
 C2(H2), C00J(H00J)
2.d Idealised Me refined as rotating group:
 C00L(H00A,H00B,H00D), C00M(H00F,H00G,H00H), C00N(H00I,H00K,H00L), C00P(H00M,
 H00N,H00P), C00Q(H00Q,H00R,H00S)
;
_shelx_res_checksum              50197
_olex2_submission_special_instructions 'No special instructions were received'