A highly stable dynamic fluorescent metal-organic framework for selective sensing of nitroaromatic explosives
Yun-Nan Gong; Long Jiang; Tong-Bu Lu; Chem.Commun. 49 (2013) 11113–; doi:10.1039/c3cc46530f

data_7110034
_publ_section_title
;
 A highly stable dynamic fluorescent metal-organic framework for selective
 sensing of nitroaromatic explosives
;
_journal_name_full               Chem.Commun.
_journal_page_first              11113
_journal_paper_doi               10.1039/c3cc46530f
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety
'C21 H9 O6 Tb1, (H2 O), (C2 H6 O), 5(C2 H6 O)'
_chemical_formula_sum            'C33 H47 O13 Tb'
_chemical_formula_weight         810.63
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.438(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.162(3)
_cell_length_b                   13.2751(16)
_cell_length_c                   27.128(2)
_cell_measurement_reflns_used    4858
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      65.4797
_cell_measurement_theta_min      3.3121
_cell_volume                     9279.6(17)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.5058
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'omiga scan'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0900
_diffrn_reflns_av_sigmaI/netI    0.1742
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            17860
_diffrn_reflns_theta_full        65.58
_diffrn_reflns_theta_max         65.58
_diffrn_reflns_theta_min         3.43
_exptl_absorpt_coefficient_mu    7.901
_exptl_absorpt_correction_T_max  0.3152
_exptl_absorpt_correction_T_min  0.1532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3312
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_platon_squeeze_details
;
Five Ethanol molecules are highly disordered. 
Therefore, the SQUEEZE routine of PLATON was applied.
The final formula was calculated from the TGA combined 
with elemental analysis data.

;
_refine_diff_density_max         0.910
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         7755
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.904
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0777
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1027P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1979
_refine_ls_wR_factor_ref         0.2114
_reflns_number_gt                5333
_reflns_number_total             7755
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc46530f.txt
_cod_data_source_block           1b
_cod_original_cell_volume        9279.6(16)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7110034