CO2-mediated hydrogen storage and release cycles realized by a bimetallic ruthenium complex in pure water
Cui, Tianhua; Gong, Huihua; Ji, Li; Kong, Yuxuan; Yang, Siheng; Xue, Weichao; Zheng, Xueli; Fu, Haiyan; Cheng, Chong; Li, Shuang; Chen, Hua; Li, Ruixiang; Xu, Jiaqi; Chemical Communications 61 (2025) 5946–5949; doi:10.1039/D5CC00802F

data_7134339
_publ_section_title
;
 CO2-mediated hydrogen storage and release cycles realized by a bimetallic
 ruthenium complex in pure water
;
_journal_issue                   32
_journal_name_full               'Chemical Communications'
_journal_page_first              5946
_journal_page_last               5949
_journal_paper_doi               10.1039/D5CC00802F
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C35 H36 Cl2 N5 P Ru'
_chemical_formula_sum            'C35 H36 Cl2 N5 P Ru'
_chemical_formula_weight         729.63
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2021-11-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-10-24 deposited with the CCDC.	2025-03-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7554(4)
_cell_length_b                   16.9347(6)
_cell_length_c                   18.5184(7)
_cell_measurement_reflns_used    3204
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.5470
_cell_measurement_theta_min      3.2320
_cell_volume                     3372.9(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0874
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega  -10.00   17.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.4773  -99.0000   30.0000 27

  2 omega  -43.00    0.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.4773   19.0000   60.0000 43

  3 omega   -1.00   83.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       17.6648   38.0000  -90.0000 84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0019553000
_diffrn_orient_matrix_UB_12      -0.0113811000
_diffrn_orient_matrix_UB_13      0.0368309000
_diffrn_orient_matrix_UB_21      -0.0058535000
_diffrn_orient_matrix_UB_22      -0.0401370000
_diffrn_orient_matrix_UB_23      -0.0104488000
_diffrn_orient_matrix_UB_31      0.0656524000
_diffrn_orient_matrix_UB_32      -0.0039833000
_diffrn_orient_matrix_UB_33      0.0001849000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0570
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            10692
_diffrn_reflns_point_group_measured_fraction_full 0.935
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.903
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.703
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89215
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.666
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details
;
 Flack x determined using 1955 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.03(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         6355
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0380
_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^)+(0.0400P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0898
_reflns_Friedel_coverage         0.648
_reflns_Friedel_fraction_full    0.855
_reflns_Friedel_fraction_max     0.822
_reflns_number_gt                5536
_reflns_number_total             6355
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc00802f2.cif
_cod_data_source_block           211129_s1_cth
_cod_depositor_comments
'Adding full bibliography for 7134338--7134339.cif.'
_cod_database_code               7134339
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         c12h12n2o3p1cl1ru1
_shelx_estimated_absorpt_t_max   0.844
_shelx_estimated_absorpt_t_min   0.791
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C16(H16A,H16B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C7(H7), C10(H10), C19(H19), C20(H20), C21(H21),
 C22(H22), C23(H23), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C31(H31),
  C32(H32), C33(H33), C34(H34), C35(H35)
2.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,
 H17C)
;
_shelx_res_checksum              6922
_shelx_hkl_checksum              58015
_olex2_submission_special_instructions 'No special instructions were received'