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_7250625
_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            'C19.5 H13.5 Cu F4.5 N6 O4 S'
_chemical_formula_weight         576.96
_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                104.810(2)
_cell_angle_beta                 94.908(2)
_cell_angle_gamma                102.704(2)
_cell_formula_units_Z            2
_cell_length_a                   9.9888(5)
_cell_length_b                   11.4316(5)
_cell_length_c                   12.6577(7)
_cell_measurement_reflns_used    9826
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.03
_cell_measurement_theta_min      2.46
_cell_volume                     1347.64(12)
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_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  0.0619
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            38992
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.070
_diffrn_reflns_theta_min         1.904
_exptl_absorpt_coefficient_mu    0.953
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Sheldrick G.M., 1996)'
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_description       plate
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.025
_refine_diff_density_max         2.104
_refine_diff_density_min         -1.665
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5334
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0763
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1235P)^2^+4.3296P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2162
_refine_ls_wR_factor_ref         0.2297
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4150
_reflns_number_total             5334
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00247h3.cif
_cod_data_source_block           UdP-20
_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_original_formula_sum        'C19.50 H13.50 Cu F4.50 N6 O4 S'
_cod_database_code               7250625
_shelx_shelxl_version_number     2019/1
_shelx_res_checksum              22937
_shelx_fab_checksum              34647