A dual functional MOF as a luminescent sensor for quantitatively detecting the concentration of nitrobenzene and temperature
Dingxuan Ma; Baiyan Li; Xiaojing Zhou; Qi Zhou; Kang Liu; Guang Zeng; Guanghua Li; Zhan Shi; Shouhua Feng; Chem.Commun. 49 (2013) 8964–; doi:10.1039/c3cc44546a

data_7109803
_publ_section_title
;
 A dual functional MOF as a luminescent sensor for quantitatively
 detecting the concentration of nitrobenzene and temperature
;
_journal_name_full               Chem.Commun.
_journal_page_first              8964
_journal_paper_doi               10.1039/c3cc44546a
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C27 H22.25 N6 O17.13 Zn3'
_chemical_formula_sum            'C27 H22.25 N6 O17.13 Zn3'
_chemical_formula_weight         900.87
_chemical_melting_point          ?
_chemical_name_systematic
;
?
;
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   26.855(4)
_cell_length_b                   26.855(4)
_cell_length_c                   38.127(8)
_cell_measurement_reflns_used    15950
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.03
_cell_volume                     27497(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       omega-scan
_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  0.0994
_diffrn_reflns_av_sigmaI/netI    0.0581
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            128185
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.03
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.081
_exptl_absorpt_correction_T_max  0.6594
_exptl_absorpt_correction_T_min  0.6041
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Process-auto
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.870
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7252
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_platon_squeeze_details
;
The Platon SQUEEZE procedure was applied to recover 2815 electrons per
unit cell in one void (total volume 16733 ^A^3); that is 176 electrons
per formula unit. Lattice solvent water molecules (10 electrons/H2O) and
N,N-Dimethylformamide (40 electrons/DMF) were present, and the electrons
recovered by SQUEEZE have been assigned as 1 water molecules and 4 DMF
molecules per formula unit. These water molecules have been included
in the formula for the calculation of intensive properties.
;
_refine_diff_density_max         1.504
_refine_diff_density_min         -0.836
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         15950
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0574
_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^)+(0.0990P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1590
_refine_ls_wR_factor_ref         0.1700
_reflns_number_gt                11285
_reflns_number_total             15950
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc44546a.txt
_cod_data_source_block           sad
_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.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' 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_cell_volume        27496(8)
_cod_original_sg_symbol_H-M      I4/m
_cod_database_code               7109803