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_7251581
_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         'C12 H10 Cu N2 O2, C4 H2 O2, 4(H2 O)'
_chemical_formula_sum            'C16 H20 Cu N2 O8'
_chemical_formula_weight         431.88
_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
_audit_block_doi                 10.5517/ccdc.csd.cc2jh87k
_audit_creation_date             2023-03-08
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2024-03-07 deposited with the CCDC.	2026-01-28 downloaded from the CCDC.
;
_cell_angle_alpha                114.542(5)
_cell_angle_beta                 112.289(5)
_cell_angle_gamma                95.434(6)
_cell_formula_units_Z            2
_cell_length_a                   9.2502(15)
_cell_length_b                   10.5346(18)
_cell_length_c                   11.2002(16)
_cell_measurement_reflns_used    9859
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      28.41
_cell_measurement_theta_min      2.47
_cell_volume                     876.4(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.982
_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_unetI/netI     0.0465
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4369
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.507
_diffrn_reflns_theta_min         2.471
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.295
_exptl_absorpt_correction_T_max  0.7365
_exptl_absorpt_correction_T_min  0.6056
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1180 before and 0.1017 after correction.
The Ratio of minimum to maximum transmission is 0.8223.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_description       block
_exptl_crystal_F_000             446
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.725
_refine_diff_density_min         -1.119
_refine_diff_density_rms         0.235
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         4369
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0757
_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^)+(0.1132P)^2^+7.8793P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1982
_refine_ls_wR_factor_ref         0.2034
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3945
_reflns_number_total             4369
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5gc06841j2.cif
_cod_data_source_block           22_tw
_cod_depositor_comments
'Adding full bibliography for 7251580--7251581.cif.'
_cod_original_cell_volume        876.4(2)
_cod_database_code               7251581
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.881
_shelx_estimated_absorpt_t_min   0.850
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 2.02(18)
 -1.02(18)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
3. Restrained distances
 H5A-H6A
 2.1 with sigma of 0.02
 Cu1-H4A \\sim Cu1-H4B
 with sigma of 0.02
4.a Riding coordinates:
 O4(H4A,H4B)
4.b Free rotating group:
 O6(H6A,H6B), O3(H3A,H3B), O5(H5A,H5B), O1(H1A,H1B)
4.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C6(H6), C4(H4), C10(H10), C1(H1), C11(H11), C13(H13), C14(H14),
 C15(H15), C12(H12)
;
_shelx_res_checksum              31016
_shelx_hkl_checksum              99777
_olex2_submission_special_instructions 'No special instructions were received'