Highly efficient CO<sub>2</sub> capture and chemical fixation of a microporous (3, 36)-connected <i>txt</i>-type Cu(II)-MOF with multifunctional sites.
Dong, Wenyu; Wang, Zhaoxu; Cai, Zuxian; Deng, Yiqiang; Wang, Guanyu; Zheng, Baishu; Dalton transactions (Cambridge, England : 2003) 54 (2025) 745–753; doi:10.1039/d4dt01531b

data_7717528
_publ_section_title
;
 Highly efficient CO<sub>2</sub> capture and chemical fixation of a
 microporous (3, 36)-connected <i>txt</i>-type Cu(II)-MOF with
 multifunctional sites.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              745
_journal_page_last               753
_journal_paper_doi               10.1039/d4dt01531b
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C35 H22 Cu2 N4 O11'
_chemical_formula_weight         801.64
_space_group_crystal_system      cubic
_space_group_IT_number           229
_space_group_name_Hall           '-I 4 2 3'
_space_group_name_H-M_alt        'I m -3 m'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-04-16 deposited with the CCDC.	2024-11-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            24
_cell_length_a                   36.130(8)
_cell_length_b                   36.130(8)
_cell_length_c                   36.130(8)
_cell_measurement_reflns_used    9979
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.26
_cell_measurement_theta_min      2.39
_cell_volume                     47163(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0914
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            196755
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.373
_diffrn_reflns_theta_min         2.109
_exptl_absorpt_coefficient_mu    0.571
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            pale
_exptl_crystal_density_diffrn    0.677
_exptl_crystal_description       block
_exptl_crystal_F_000             9744
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.743
_refine_diff_density_min         -1.199
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.263
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         4061
_refine_ls_number_restraints     196
_refine_ls_restrained_S_all      1.350
_refine_ls_R_factor_all          0.1102
_refine_ls_R_factor_gt           0.0904
_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^)+(0.1056P)^2^+144.0700P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2374
_refine_ls_wR_factor_ref         0.2601
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3102
_reflns_number_total             4061
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01531b2.cif
_cod_data_source_block           HNUST-17
_cod_depositor_comments          'Adding full bibliography for 7717528.cif.'
_cod_original_cell_volume        47164(31)
_cod_database_code               7717528
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              23282
_shelx_hkl_checksum              42578
_shelx_fab_checksum              75315