Synthesis and structural characterisation of CuII-based MOFs constructed by combining functionalised 1,4-bis(1H-imidazol-1-Yl)benzene ligands with copper sulfate
Bresciani, Giulio; Guelfi, Massimo; Dosa, Melodj; Guiotto, Virginia; Crocellà, Valentina; Lessi, Marco; Taddei, Marco; CrystEngComm 27 (2025) 4071–4080; doi:10.1039/D5CE00247H

data_7250628
_publ_section_title
;
 Synthesis and structural characterisation of CuII-based MOFs constructed
 by combining functionalised 1,4-bis(1H-imidazol-1-Yl)benzene ligands with
 copper sulfate
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              4071
_journal_page_last               4080
_journal_paper_doi               10.1039/D5CE00247H
_journal_volume                  27
_journal_year                    2025
_chemical_formula_sum            'C26 H24 Cu N8 O6 S'
_chemical_formula_weight         640.13
_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     direct
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2025-03-26 deposited with the CCDC.	2025-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                69.269(2)
_cell_angle_beta                 64.997(2)
_cell_angle_gamma                64.189(2)
_cell_formula_units_Z            2
_cell_length_a                   12.3984(5)
_cell_length_b                   12.6201(6)
_cell_length_c                   14.2990(6)
_cell_measurement_reflns_used    8439
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      24.962
_cell_measurement_theta_min      2.171
_cell_volume                     1785.35(14)
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       Phi-Omega
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0844
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            61482
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.068
_diffrn_reflns_theta_max         25.067
_diffrn_reflns_theta_min         2.017
_exptl_absorpt_coefficient_mu    0.714
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Sheldrick G.M., 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_description       block
_exptl_crystal_F_000             658
_exptl_crystal_size_max          0.128
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.062
_refine_diff_density_max         1.249
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         6309
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0671
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1117P)^2^+4.5956P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1910
_refine_ls_wR_factor_ref         0.2078
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4956
_reflns_number_total             6309
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00247h3.cif
_cod_data_source_block           UdP-23
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_database_code               7250628
_shelx_shelxl_version_number     2019/1
_shelx_res_checksum              773
_shelx_fab_checksum              45706