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_7110035
_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), (C3 H8 O), 5(C4 H10 O)'
_chemical_formula_sum            'C44 H69 O13 Tb'
_chemical_formula_weight         964.91
_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                 114.532(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.9498(2)
_cell_length_b                   15.6298(2)
_cell_length_c                   26.8239(2)
_cell_measurement_reflns_used    4136
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      65.2683
_cell_measurement_theta_min      3.3885
_cell_volume                     9897.4(2)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0704
_diffrn_reflns_av_sigmaI/netI    0.1764
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19714
_diffrn_reflns_theta_full        62.99
_diffrn_reflns_theta_max         62.99
_diffrn_reflns_theta_min         3.39
_exptl_absorpt_coefficient_mu    7.489
_exptl_absorpt_correction_T_max  0.2777
_exptl_absorpt_correction_T_min  0.2122
_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    1.295
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4016
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.23
_platon_squeeze_details
;
Five propanol 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         0.893
_refine_diff_density_min         -0.818
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         7964
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0972
_refine_ls_R_factor_gt           0.0696
_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^)+(0.0556P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1520
_refine_ls_wR_factor_ref         0.1605
_reflns_number_gt                4272
_reflns_number_total             7964
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc46530f.txt
_cod_data_source_block           1c
_cod_original_cell_volume        9897.41(17)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7110035