Fluorescent sensing and selective adsorption properties of metal-organic frameworks with mixed tricarboxylate and 1H-imidazol-4-yl-containing ligands
Liu, Zhi-Qiang; Zhao, Yue; Wang, Peng; Kang, Yan-Shang; Azam, Mohammad; Al-Resayes, Saud I; Liu, Xaio-Hui; Lu, Qingyi; Sun, Wei-Yin; Dalton Trans.  (2017) –; doi:10.1039/C7DT01759F

data_7043319
_publ_section_title
;
 Fluorescent sensing and selective adsorption properties of metal-organic
 frameworks with mixed tricarboxylate and 1H-imidazol-4-yl-containing
 ligands
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01759F
_journal_year                    2017
_chemical_formula_sum            'C66 H48 Co4 N4 O17'
_chemical_formula_weight         1404.80
_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
;
2017-06-12 deposited with the CCDC.
2017-06-13 downloaded from the CCDC.
;
_cell_angle_alpha                114.224(4)
_cell_angle_beta                 102.313(4)
_cell_angle_gamma                100.882(4)
_cell_formula_units_Z            2
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_cell_length_b                   16.887(3)
_cell_length_c                   17.338(3)
_cell_measurement_reflns_used    9968
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.7030
_cell_measurement_theta_min      2.2922
_cell_volume                     3740.4(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 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0726
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
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_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
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_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         2.292
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.934
_exptl_absorpt_correction_T_max  0.861
_exptl_absorpt_correction_T_min  0.784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.260
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_exptl_crystal_size_min          0.160
_refine_diff_density_max         2.239
_refine_diff_density_min         -1.651
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     820
_refine_ls_number_reflns         12806
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0818
_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^)+(0.1662P)^2^+13.0328P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2424
_refine_ls_wR_factor_ref         0.2520
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10608
_reflns_number_total             12806
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt01759f2.cif
_cod_data_source_block           1
_cod_original_cell_volume        3740.4(11)
_cod_database_code               7043319
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.793
_shelx_estimated_absorpt_t_max   0.865
_shelx_res_checksum              6157
_shelx_fab_checksum              62551