Sensing of Fluoride Ions in Aqueous Media using a Luminescent Coordination Polymer and Liposome Composite
Honjo, Masayuki; Koshiyama, Tomomi; Fukunaga, Yumi; Tsuji, Yasuhiro; Tanaka, Motoki; Ohba, Masaaki; Dalton Trans.  (2017) –; doi:10.1039/C7DT01071K

data_7042917
_publ_section_title
;
 Sensing of Fluoride Ions in Aqueous Media using a Luminescent
 Coordination Polymer and Liposome Composite
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01071K
_journal_year                    2017
_chemical_formula_moiety         'C9 H15 O12 Tb'
_chemical_formula_sum            'C9 H15 O12 Tb'
_chemical_formula_weight         474.13
_chemical_name_common            '[Tb(BTC)(H2O)6]'
_chemical_name_systematic        '[Tb(BTC)(H2O)6]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_audit_update_record
;
2017-04-24 deposited with the CCDC.
2017-05-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 118.871(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.324(3)
_cell_length_b                   17.756(4)
_cell_length_c                   7.1389(17)
_cell_measurement_reflns_used    141
_cell_measurement_temperature    223.(2)
_cell_measurement_theta_max      24.7285
_cell_measurement_theta_min      3.1274
_cell_volume                     1257.0(5)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2014)'
_computing_data_collection       'Bruker SMART APEXII ULTRA'
_computing_data_reduction        'SAINT V7.56A (Bruker AXS)'
_computing_molecular_graphics    'XSHELL V6.3.1 (Bruker AXS, 2013)'
_computing_publication_material  'Generate Report (Bruker AXS)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS (Bruker AXS 2013)'
_diffrn_ambient_temperature      223.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6615
_diffrn_reflns_theta_full        26.95
_diffrn_reflns_theta_max         26.95
_diffrn_reflns_theta_min         2.29
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'BrukerTourbo X-ray Source'
_exptl_absorpt_coefficient_mu    5.697
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    2.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             920
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_size_max          0.224
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.033
_refine_diff_density_max         1.124
_refine_diff_density_min         -0.759
_refine_ls_abs_structure_details
;
Flack x determined using 1130 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.044(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         2678
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0263
_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^)+(0.0271P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0575
_refine_ls_wR_factor_ref         0.0591
_reflns_number_gt                2467
_reflns_number_total             2678
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt01071k2.cif
_cod_data_source_block           I
_cod_database_code               7042917
_shelx_res_checksum              97592