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_7134338
_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         'C62 H54 Cl N10 P2 Ru2, 2(C H2 Cl2), Cl'
_chemical_formula_sum            'C64 H58 Cl6 N10 P2 Ru2'
_chemical_formula_weight         1443.98
_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             2024-10-24
_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                105.317(2)
_cell_angle_beta                 97.2517(19)
_cell_angle_gamma                107.059(3)
_cell_formula_units_Z            2
_cell_length_a                   14.3295(4)
_cell_length_b                   15.7024(5)
_cell_length_c                   20.0157(4)
_cell_measurement_reflns_used    12897
_cell_measurement_temperature    144(3)
_cell_measurement_theta_max      28.9860
_cell_measurement_theta_min      3.3440
_cell_volume                     4050.0(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      144(3)
_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    0.00   53.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669   40.0000 -141.0000 53

  2 omega    2.00   66.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       16.6856   40.0000 -141.0000 64

  3 omega  -48.00   35.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       16.6856  -40.0000   64.0000 83

  4 omega  -23.00   22.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669  -99.0000  -60.0000 45

  5 omega  -18.00   15.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669  -99.0000 -150.0000 33

  6 omega  -81.00    2.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669  -57.0000   30.0000 83

  7 omega   32.00   88.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       16.6856 -178.0000   60.0000 56

  8 omega   49.00   88.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       16.6856  178.0000   30.0000 39
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0488350000
_diffrn_orient_matrix_UB_12      0.0334224000
_diffrn_orient_matrix_UB_13      0.0148612000
_diffrn_orient_matrix_UB_21      -0.0152698000
_diffrn_orient_matrix_UB_22      0.0337354000
_diffrn_orient_matrix_UB_23      -0.0116401000
_diffrn_orient_matrix_UB_31      -0.0141582000
_diffrn_orient_matrix_UB_32      0.0150962000
_diffrn_orient_matrix_UB_33      0.0326026000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0615
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            37921
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         2.909
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.649
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_description       needle
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_platon_squeeze_details
;

;
_refine_diff_density_max         1.564
_refine_diff_density_min         -0.927
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     761
_refine_ls_number_reflns         16545
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0634
_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^)+(0.0842P)^2^+9.5131P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1715
_refine_ls_wR_factor_ref         0.1848
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12166
_reflns_number_total             16545
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc00802f2.cif
_cod_data_source_block           150115_s1_zz_m
_cod_depositor_comments
'Adding full bibliography for 7134338--7134339.cif.'
_cod_original_cell_volume        4049.97(19)
_cod_database_code               7134338
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.855
_shelx_estimated_absorpt_t_min   0.805
_reflns_odcompleteness_completeness 99.85
_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, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1C(H1Ca,H1Cb), C0AA(H0Aa,H0Ab)
2.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C18(H18), N19(H19), C2(H2), C5(H5), C7(H7), N1(H1), C25(H25),
 C4(H4), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14), C1A(H1A),
 C24(H24), C28(H28), C30(H30), C32(H32), C33(H33), C35(H35), C37(H37), C45(H45),
  C50(H50), C54(H54), C55(H55), C57(H57), C63(H63), C65(H65), C71(H71),
 C74(H74), C80(H80), C86(H86), C87(H87), C89(H89), C93(H93), C96(H96), C97(H97),
  C104(H104), C109(H109), C120(H120)
2.c Idealised Me refined as rotating group:
 C12(H12a,H12b,H12c), C13(H13a,H13b,H13c), C75(H75a,H75b,H75c), C91(H91a,H91b,
 H91c)
;
_shelx_res_checksum              19541
_shelx_hkl_checksum              44601
_olex2_submission_special_instructions 'No special instructions were received'