Highly Selective Luminescent Sensing of Fluoride and Organic Small-Molecule Pollutants Based on Novel Lanthanide Metal-Organic Frameworks
Jing-Min Zhou; Wei Shi; Na Xu; Peng Cheng; Inorganic Chemistry 52 (2013) 8082–8090; doi:10.1021/ic400770j

data_4335472
_publ_section_title
;
 Highly Selective Luminescent Sensing of Fluoride and Organic
 Small-Molecule Pollutants Based on Novel Lanthanide Metal-Organic
 Frameworks
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8082
_journal_page_last               8090
_journal_paper_doi               10.1021/ic400770j
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C14 H9 N O7 Tb'
_chemical_formula_sum            'C14 H9 N O7 Tb'
_chemical_formula_weight         462.15
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 124.310(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.796(3)
_cell_length_b                   9.1235(5)
_cell_length_c                   14.5153(15)
_cell_measurement_reflns_used    3919
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0740
_cell_measurement_theta_min      3.2576
_cell_volume                     2712.4(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega   57.00   83.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1935 -136.0000 -127.0000 26

  2 omega    1.00   89.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1935   37.0000  -30.0000 88

  3 omega   -1.00   91.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1935   37.0000 -120.0000 92
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0030283000
_diffrn_orient_matrix_UB_12      0.0035488000
_diffrn_orient_matrix_UB_13      -0.0515670000
_diffrn_orient_matrix_UB_21      0.0344840000
_diffrn_orient_matrix_UB_22      -0.0011665000
_diffrn_orient_matrix_UB_23      0.0288247000
_diffrn_orient_matrix_UB_31      -0.0007841000
_diffrn_orient_matrix_UB_32      -0.0776177000
_diffrn_orient_matrix_UB_33      -0.0029515000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4753
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.28
_diffrn_source                   'SuperNova (Mo) x-ray Source'
_exptl_absorpt_coefficient_mu    5.254
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.263
_exptl_crystal_description       block
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.561
_refine_diff_density_min         -1.534
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2388
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0228
_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^)+(0.0238P)^2^+3.5837P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0576
_refine_ls_wR_factor_ref         0.0581
_reflns_number_gt                2287
_reflns_number_total             2388
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400770j_si_002_1.cif
_cod_data_source_block           2
_cod_original_cell_volume        2712.4(5)
_cod_database_code               4335472
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C10) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C2) 
\\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C14) \\sim Ueq: 
with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(Tb1) \\sim Ueq: with sigma of 0.0001 and sigma for terminal atoms of 
0.0002
3.a Rotating group:
 O7(H7A,H7B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C11(H11), C12(H12), C13(H13)
;