A metal-organic framework based on nanosized hexagonal channels as fluorescent indicator for detection of nitroaromatic explosives
Hu, Xiao-Li; Wang, Xin-Long; Su, Zhong-Min; Journal of Solid State Chemistry 258 (2018) 781–785; doi:10.1016/j.jssc.2017.12.010

data_1561296
_publ_section_title
;
 A metal-organic framework based on nanosized hexagonal channels as
 fluorescent indicator for detection of nitroaromatic explosives
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              781
_journal_page_last               785
_journal_paper_doi               10.1016/j.jssc.2017.12.010
_journal_volume                  258
_journal_year                    2018
_chemical_formula_sum            'C50 H42 N4 O14 Zn3'
_chemical_formula_weight         1118.99
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   42.436(5)
_cell_length_b                   42.436(5)
_cell_length_c                   27.473(4)
_cell_measurement_reflns_used    81532
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.0
_cell_volume                     42846(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    Diamond
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART Apex II CCD Detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1376
_diffrn_reflns_av_sigmaI/netI    0.0729
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            81532
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.96
_exptl_absorpt_coefficient_mu    0.786
_exptl_absorpt_correction_T_max  0.843
_exptl_absorpt_correction_T_min  0.788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick (2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.781
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             10296
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_platon_squeeze_details
;
;
_refine_diff_density_max         1.896
_refine_diff_density_min         -2.289
_refine_diff_density_rms         0.277
_refine_ls_extinction_coef       0.00034(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.499
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         8384
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.502
_refine_ls_R_factor_all          0.2298
_refine_ls_R_factor_gt           0.1533
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3997
_refine_ls_wR_factor_ref         0.4527
_reflns_number_gt                4251
_reflns_number_total             8384
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            mmc2.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      R-3c
_cod_database_code               1561296