Metal-organic frameworks with 1,4-di(1H-imidazol-4-yl)benzene and varied carboxylate ligands for selectively sensing Fe(III) Ion and ketone molecules
Liu, Zhi-Qiang; Zhao, Yue; Zhang, Xiu-Du; Kang, Yan-Shang; Lu, Qingyi; Azam, Mohammad; Al-Resayes, Saud I; Sun, Wei-Yin; Dalton Trans.  (2017) –; doi:10.1039/C7DT02981K

data_7044259
_publ_section_title
;
 Metal-organic frameworks with 1,4-di(1H-imidazol-4-yl)benzene and varied
 carboxylate ligands for selectively sensing Fe(III) Ion and ketone
 molecules
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02981K
_journal_year                    2017
_chemical_formula_sum            'C21 H13 Cd N2 O6'
_chemical_formula_weight         501.73
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-09-13 deposited with the CCDC.
2017-09-18 downloaded from the CCDC.
;
_cell_angle_alpha                82.635(2)
_cell_angle_beta                 71.861(2)
_cell_angle_gamma                63.266(2)
_cell_formula_units_Z            2
_cell_length_a                   9.2381(7)
_cell_length_b                   10.1167(8)
_cell_length_c                   11.7020(8)
_cell_measurement_reflns_used    4846
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4229
_cell_measurement_theta_min      2.2543
_cell_volume                     928.12(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_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  0.0418
_diffrn_reflns_av_unetI/netI     0.0683
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3982
_diffrn_reflns_point_group_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        24.243
_diffrn_reflns_theta_max         24.243
_diffrn_reflns_theta_min         2.254
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.220
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.795
_exptl_crystal_description       block
_exptl_crystal_F_000             498
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.160
_refine_diff_density_max         1.486
_refine_diff_density_min         -1.009
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         2873
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0474
_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^)+(0.0848P)^2^+4.4195P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1303
_refine_ls_wR_factor_ref         0.1427
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2805
_reflns_number_total             2873
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02981k2.cif
_cod_data_source_block           4
_cod_database_code               7044259
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.742
_shelx_estimated_absorpt_t_max   0.829
_shelx_res_checksum              93361