A Terbium(III)-Complex-Based On-Off Fluorescent Chemosensor for Phosphate Anions in Aqueous Solution and Its Application in Molecular Logic Gates.
Wang, Ya-Wen; Liu, Shun-Bang; Yang, Yan-Ling; Wang, Peng-Zhi; Zhang, Ai-Jiang; Peng, Yu; ACS applied materials & interfaces 7 (2015) 4415–4422; doi:10.1021/am5089346

data_4512667
_publ_section_title
;
 A Terbium(III)-Complex-Based On-Off Fluorescent Chemosensor for Phosphate
 Anions in Aqueous Solution and Its Application in Molecular Logic Gates.
;
_journal_issue                   7
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              4415
_journal_page_last               4422
_journal_paper_doi               10.1021/am5089346
_journal_volume                  7
_journal_year                    2015
_chemical_formula_sum            'C82 H92 N6 O26 S2 Tb2'
_chemical_formula_weight         1959.62
_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                82.010(7)
_cell_angle_beta                 85.328(7)
_cell_angle_gamma                79.875(7)
_cell_formula_units_Z            1
_cell_length_a                   13.066(9)
_cell_length_b                   13.642(9)
_cell_length_c                   16.025(11)
_cell_measurement_reflns_used    6967
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.23
_cell_volume                     2780(3)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0732
_diffrn_reflns_av_sigmaI/netI    0.1181
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18744
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    1.361
_exptl_absorpt_correction_T_max  0.762
_exptl_absorpt_correction_T_min  0.682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blcok
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         2.258
_refine_diff_density_min         -2.736
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     540
_refine_ls_number_reflns         9752
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0697
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0979P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1638
_refine_ls_wR_factor_ref         0.1735
_reflns_number_gt                7005
_reflns_number_total             9752
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am5089346_si_003.cif
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 4512667--4512670.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4512667