Multiresponsive luminescent sensing behaviour of a tetraimidazole ligand and its 3D Cd(ii) metal–organic frameworks
Wu, Ye-Feng; Cheng, Jia-Jun; Jiang, Tao; Ma, Yu-Chen; Kou, Jia-Lei; Cheng, Guo-Feng; Hu, Xiu-Li; Tang, Xiao-Yan; Ma, Yun-Sheng; Yin, Wen-Yu; Cheng, Hong-Jian; CrystEngComm 26 (2024) 4048–4056; doi:10.1039/D4CE00469H

data_7248906
_publ_section_title
;
 Multiresponsive luminescent sensing behaviour of a tetraimidazole ligand
 and its 3D Cd(ii) metal--organic frameworks
;
_journal_issue                   30
_journal_name_full               CrystEngComm
_journal_page_first              4048
_journal_page_last               4056
_journal_paper_doi               10.1039/D4CE00469H
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C41 H28 Cd2 N8 O9'
_chemical_formula_sum            'C41 H28 Cd2 N8 O9'
_chemical_formula_weight         1001.51
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-06-23 deposited with the CCDC.	2024-06-14 downloaded from the CCDC.
;
_cell_angle_alpha                101.538(19)
_cell_angle_beta                 93.524(19)
_cell_angle_gamma                102.071(19)
_cell_formula_units_Z            2
_cell_length_a                   10.100(15)
_cell_length_b                   13.66(2)
_cell_length_c                   17.31(3)
_cell_measurement_reflns_used    6671
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.691
_cell_measurement_theta_min      2.285
_cell_volume                     2275(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEXII'
_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    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 'phi and omega scans'
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  graphite
_diffrn_measurement_method       'Bruker ApexII'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_unetI/netI     0.0559
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20454
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.006
_diffrn_reflns_theta_max         25.006
_diffrn_reflns_theta_min         1.208
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, (Sheldrick 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             996
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   0.820
_exptl_transmission_factor_min   0.788
_refine_diff_density_max         1.277
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         7837
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0643P)^2^+0.6722P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1263
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5797
_reflns_number_total             7837
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00469h2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7248906--7248907.cif.'
_cod_database_code               7248906
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.755
_shelx_estimated_absorpt_t_max   0.826
_shelx_res_checksum              6852
_shelx_hkl_checksum              24006
_shelx_fab_checksum              59051