Switchable sensor and scavenger: detection and removal of fluorinated chemical species by luminescent metal-organic framework
YIN, HUAQING; Tan, Kui; Jensen, Stephanie; Teat, Simon; Ullah, Saif; Hei, Xiuze; Velasco, Ever; Oyekan, Kolade; Meyer, Noah; Wang, Xin-Yao; Thonhauser, Timo; Yin, Xue-Bo; Li, Jing; Chemical Science  (2021) –; doi:10.1039/D1SC04070G

data_1564790
_publ_section_title
;
 Switchable sensor and scavenger: detection and removal of fluorinated
 chemical species by luminescent metal-organic framework
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC04070G
_journal_year                    2021
_chemical_formula_sum            'C34 H20 In2 O10'
_chemical_formula_weight         818.14
_chemical_properties_physical    'Methonal and ethonal sensitive'
_space_group_IT_number           65
_space_group_name_Hall           '-C 2 2'
_space_group_name_H-M_alt        'C m m m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'C m m m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2021-01-19 deposited with the CCDC.	2021-09-30 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.1852(2)
_cell_length_b                   22.1619(7)
_cell_length_c                   16.1168(5)
_cell_measurement_reflns_used    2737
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      78.3950
_cell_measurement_theta_min      3.9680
_cell_volume                     2566.40(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual offset/far'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4842
_diffrn_reflns_theta_full        78.64
_diffrn_reflns_theta_max         78.64
_diffrn_reflns_theta_min         2.74
_exptl_absorpt_coefficient_mu    7.490
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49182
_exptl_crystal_colour            Transparent
_exptl_crystal_density_diffrn    1.059
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             804
_exptl_crystal_preparation       Luminescent
_refine_diff_density_max         1.393
_refine_diff_density_min         -1.252
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       0.00009(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.320
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         1566
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.608
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1060P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1688
_refine_ls_wR_factor_ref         0.1742
_reflns_number_gt                1328
_reflns_number_total             1566
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1sc04070g2.cif
_cod_data_source_block           in-1
_cod_original_sg_symbol_H-M      c_m_m_m
_cod_database_code               1564790