Hydrogen bond interactions on a dual-core copper catalyst promote the activation of low-concentration CO2 and the generation of ethylene
Sun, Guodong; Ma, Yingfei; Cao, Yanan; Zhao, Kaiyang; Ao, Kewen; Wang, Xinqi; Hao, Mingtian; Sun, Mengchen; Zhang, Wei; Green Chemistry 28 (2026) 4188–4195; doi:10.1039/D5GC06841J

data_7251580
_publ_section_title
;
 Hydrogen bond interactions on a dual-core copper catalyst promote the
 activation of low-concentration CO2 and the generation of ethylene
;
_journal_issue                   9
_journal_name_full               'Green Chemistry'
_journal_page_first              4188
_journal_page_last               4195
_journal_paper_doi               10.1039/D5GC06841J
_journal_volume                  28
_journal_year                    2026
_chemical_formula_moiety         'C20 H22 Cu2 N4 O4, 2(C4 H3 N2 O3), 2(H2 O)'
_chemical_formula_sum            'C28 H32 Cu2 N8 O12'
_chemical_formula_weight         799.69
_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   mixed
_atom_sites_solution_primary     iterative
_audit_block_doi                 10.5517/ccdc.csd.cc2jh8bn
_audit_creation_date             2024-07-13
_audit_creation_method
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Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-07-17 deposited with the CCDC.	2026-01-28 downloaded from the CCDC.
;
_cell_angle_alpha                91.627(4)
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_cell_angle_gamma                116.069(3)
_cell_formula_units_Z            1
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_cell_length_b                   10.4548(10)
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_cell_volume                     906.19(16)
_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      273.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 microsource'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.985
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_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            53402
_diffrn_reflns_point_group_measured_fraction_full 0.977
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.017
_diffrn_reflns_theta_min         2.464
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    1.241
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
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_exptl_crystal_description       block
_exptl_crystal_F_000             410
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         5705
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0378
_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^)+(0.0626P)^2^+0.7630P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1103
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5211
_reflns_number_total             5705
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5gc06841j2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7251580--7251581.cif.'
_cod_database_code               7251580
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.855
_shelx_estimated_absorpt_t_min   0.836
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Riding coordinates:
 O9(H9A,H9B)
2.b Free rotating group:
 O10(H10A,H10B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4A), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              61128
_shelx_hkl_checksum              76886
_shelx_fab_checksum              29182
_olex2_submission_special_instructions 'No special instructions were received'