A highly luminescent terbium-organic framework for reversible detection of mercury ions in aqueous solution.
Wang, Hong-Ming; Yang, Yang-Yi; Zeng, Cheng-Hui; Chu, Tian-Shu; Zhu, Yi-Min; Ng, Seik Weng; Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology 12 (2013) 1700–1706; doi:10.1039/c3pp50105a

data_1514879
_publ_section_title
;
 A highly luminescent terbium-organic framework for reversible detection
 of mercury ions in aqueous solution.
;
_journal_issue                   9
_journal_name_full
'Photochemical &amp; photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology'
_journal_page_first              1700
_journal_page_last               1706
_journal_paper_doi               10.1039/c3pp50105a
_journal_volume                  12
_journal_year                    2013
_chemical_formula_moiety         'C39 H29 N3 O16 Tb2, 2(H2O)'
_chemical_formula_sum            'C19.5 H16.5 N1.5 O9 Tb'
_chemical_formula_weight         574.76
_chemical_melting_point          ?
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                105.687(4)
_cell_angle_beta                 101.880(5)
_cell_angle_gamma                94.436(3)
_cell_formula_units_Z            2
_cell_length_a                   9.9199(4)
_cell_length_b                   10.4905(4)
_cell_length_c                   13.4316(8)
_cell_measurement_reflns_used    5518
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.4710
_cell_measurement_theta_min      3.5291
_cell_volume                     1303.68(11)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0630
_diffrn_reflns_av_sigmaI/netI    0.0852
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14207
_diffrn_reflns_theta_full        27.61
_diffrn_reflns_theta_max         27.61
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    2.755
_exptl_absorpt_correction_T_max  0.8746
_exptl_absorpt_correction_T_min  0.4456
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             562
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.424
_refine_diff_density_min         -3.374
_refine_diff_density_rms         0.344
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     multi-scan
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         9460
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0521
_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^)+(0.1172P)^2^+0.6984P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1490
_refine_ls_wR_factor_ref         0.1734
_reflns_number_gt                7999
_reflns_number_total             9460
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3pp50105a.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'NOT MEASURED' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value
'Triclinic' changed to 'triclinic' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/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 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C19.50 H16.50 N1.50 O9 Tb'
_cod_database_code               1514879