Hydrogen production via aqueous-phase reforming of methanol catalyzed by ruthenium(ii) complexes with Schiff-base pincer ligands
Ma, Chong; Xia, Yihao; Ding, Xue; Qin, Lei; Zheng, Zhiping; Dalton Transactions 54 (2025) 7785–7792; doi:10.1039/D5DT00387C

data_7718528
_publ_section_title
;
 Hydrogen production via aqueous-phase reforming of methanol catalyzed by
 ruthenium(ii) complexes with Schiff-base pincer ligands
;
_journal_issue                   19
_journal_name_full               'Dalton Transactions'
_journal_page_first              7785
_journal_page_last               7792
_journal_paper_doi               10.1039/D5DT00387C
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C49 H54 Cl2 N3 P Ru, C H2 Cl2'
_chemical_formula_sum            'C50 H56 Cl4 N3 P Ru'
_chemical_formula_weight         972.81
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-01-24
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-01-25 deposited with the CCDC.	2025-04-10 downloaded from the CCDC.
;
_cell_angle_alpha                98.8008(17)
_cell_angle_beta                 100.834(3)
_cell_angle_gamma                92.670(2)
_cell_formula_units_Z            2
_cell_length_a                   10.8192(6)
_cell_length_b                   12.7886(7)
_cell_length_c                   17.5557(8)
_cell_measurement_reflns_used    2536
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.29
_cell_measurement_theta_min      3.63
_cell_volume                     2350.6(2)
_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      100.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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  0.0509
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            78585
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.508
_diffrn_reflns_theta_min         2.395
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.632
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0864 before and 0.0629 after correction. The Ratio of minimum to maximum transmission is 0.9062. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.202
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.068
_refine_diff_density_max         1.236
_refine_diff_density_min         -0.972
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     540
_refine_ls_number_reflns         10777
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0303
_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^)+(0.0281P)^2^+3.2133P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0768
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9647
_reflns_number_total             10777
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00387c2.cif
_cod_data_source_block           mc_shiyan196_0m
_cod_depositor_comments
'Adding full bibliography for 7718527--7718528.cif.'
_cod_database_code               7718528
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.958
_shelx_estimated_absorpt_t_min   0.883
_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
2.a Ternary CH refined with riding coordinates:
 C2(H2), C10(H10), C22(H22), C29(H29)
2.b Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C13(H13), C15(H15), C16(H16), C17(H17), C19(H19),
 C25(H25), C26(H26), C27(H27), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37),
  C39(H39), C40(H40), C41(H41), C42(H42), C43(H43), C45(H45), C46(H46),
 C47(H47), C48(H48), C49(H49)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C3(H3A,H3B,H3C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C30(H30A,H30B,H30C), C31(H31A,H31B,
 H31C)
;
_shelx_res_checksum              96434
_shelx_hkl_checksum              70306
_olex2_submission_special_instructions 'No special instructions were received'