Iodine decorated-UiO-67 MOF as a fluorescent sensor for the detection of halogenated aromatic hydrocarbons
Norouzi, Fataneh; Khavasi, Hamid Reza; New Journal of Chemistry 44 (2020) 8937–8943; doi:10.1039/D0NJ01149E

data_7059557
_publ_section_title
;
 Iodine decorated-UiO-67 MOF as a fluorescent sensor for the detection of
 halogenated aromatic hydrocarbons
;
_journal_issue                   21
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              8937
_journal_page_last               8943
_journal_paper_doi               10.1039/D0NJ01149E
_journal_volume                  44
_journal_year                    2020
_chemical_formula_sum            'C16 H12 I2 O4'
_chemical_formula_weight         522.06
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-04-18 deposited with the CCDC.	2020-05-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.146(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.8426(17)
_cell_length_b                   7.9016(6)
_cell_length_c                   13.7208(14)
_cell_measurement_reflns_used    1860
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      2.57
_cell_volume                     1717.6(3)
_computing_cell_refinement       'X-Area 1.31 (Stoe & Cie GmbH, 2005)'
_computing_data_collection       'X-Area 1.31 (Stoe & Cie GmbH, 2005)'
_computing_data_reduction        'X-Area 1.31 (Stoe & Cie GmbH, 2005)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2016)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean '0.15 mm'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4490
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.993
_diffrn_reflns_theta_min         2.571
_exptl_absorpt_coefficient_mu    3.675
_exptl_absorpt_correction_T_max  0.3331
_exptl_absorpt_correction_T_min  0.2541
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'shape of crystal determined optically'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.019
_exptl_crystal_description       Prism
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.832
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1860
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0822P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1363
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1266
_reflns_number_total             1860
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj01149e2.cif
_cod_data_source_block           KHD591
_cod_depositor_comments
;Adding full bibliography for 7059557.cif.

 Adding full bibliography for 7059557.cif.
;
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               7059557
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              86991