A (4,6)-c copper–organic framework constructed from triazole-inserted dicarboxylate linker with CO2 selective adsorption
Li, Hong-Xin; Zhang, Zong-Hui; Fang, Han; Guo, Xin-Ai; Du, Guo-Tong; Wang, Qin; Xue, Dong-Xu; CrystEngComm 26 (2024) 1204–1208; doi:10.1039/D3CE01217D

data_7248099
_publ_section_title
;
 A (4,6)-c copper--organic framework constructed from triazole-inserted
 dicarboxylate linker with CO2 selective adsorption
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1204
_journal_page_last               1208
_journal_paper_doi               10.1039/D3CE01217D
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C34 H19 Cu4 N6 O14, C8 H12 Cu2 O10'
_chemical_formula_sum            'C42 H31 Cu6 N6 O24'
_chemical_formula_weight         1384.97
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-02-11
_audit_creation_method
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6427)
;
_audit_update_record
;
2023-02-20 deposited with the CCDC.	2024-02-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   34.8261(6)
_cell_length_b                   34.8261(6)
_cell_length_c                   17.3791(4)
_cell_measurement_reflns_used    9991
_cell_measurement_temperature    152.99
_cell_measurement_theta_max      49.87
_cell_measurement_theta_min      2.54
_cell_volume                     18254.4(6)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'XT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      152.99
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            51185
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        63.353
_diffrn_reflns_theta_max         63.353
_diffrn_reflns_theta_min         2.930
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.477
_exptl_absorpt_correction_T_max  0.7500
_exptl_absorpt_correction_T_min  0.6324
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0555 before and 0.0455 after correction.
The Ratio of minimum to maximum transmission is 0.8432.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    0.756
_exptl_crystal_description       'Hexagonal prism'
_exptl_crystal_F_000             4146
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.582
_refine_diff_density_min         -1.129
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.790
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         5413
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.831
_refine_ls_R_factor_all          0.1682
_refine_ls_R_factor_gt           0.1401
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4080
_refine_ls_wR_factor_ref         0.4432
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3582
_reflns_number_total             5413
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce01217d2.cif
_cod_data_source_block           a
_cod_depositor_comments          'Adding full bibliography for 7248099.cif.'
_cod_original_cell_volume        18254.4(8)
_cod_database_code               7248099
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.809
_shelx_estimated_absorpt_t_min   0.666
_olex2_refinement_description
;
1. Restrained distances
 Cu02-O5
 1.95 with sigma of 0.001
2. Uiso/Uaniso restraints and constraints
Cu02 \\sim O5 \\sim N1 \\sim C00I \\sim N00C: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Uanis(O5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C008) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
3. Rigid body (RIGU) restrains
 Cu02, O5, N1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: H00A(0.25) H00B(0.125) H00C(0.25) H11A(0.5) H11B(0.5) H11C(0.5)
 H1A(0.5) H1B(0.5) H1C(0.5)
5.a Riding coordinates:
 C00B(H00A,H00B,H00C), C11(H11A,H11B,H11C), C1(H1A,H1B,H1C)
5.b Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00O(H00O), C00G(H00G), C00E(H00E)
5.c Fitted hexagon refined as free rotating group:
 C00A(C00H,C00O,C00F,C00G,C00E)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              77777
_shelx_fab_checksum              17282
_olex2_submission_special_instructions 'No special instructions were received'