A 2D bilayered metal-organic framework as a fluorescent sensor for highly selective sensing of nitro explosives.
Hu, Xiao-Li; Liu, Fu-Hong; Qin, Chao; Shao, Kui-Zhan; Su, Zhong-Min; Dalton transactions (Cambridge, England : 2003) 44 (2015) 7822–7827; doi:10.1039/c5dt00515a

data_7034475
_publ_section_title
;
 A 2D bilayered metal-organic framework as a fluorescent sensor for highly
 selective sensing of nitro explosives.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7822
_journal_page_last               7827
_journal_paper_doi               10.1039/c5dt00515a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C60 H64.5 Cd3 N6.5 O16.5'
_chemical_formula_weight         1477.88
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-03-12 deposited with the CCDC.
2015-03-19 downloaded from the CCDC.
;
_cell_angle_alpha                73.034(5)
_cell_angle_beta                 74.572(5)
_cell_angle_gamma                62.256(5)
_cell_formula_units_Z            2
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_cell_length_b                   14.255(5)
_cell_length_c                   19.655(5)
_cell_measurement_reflns_used    18392
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.6
_cell_volume                     3170.9(18)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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
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_diffrn_reflns_av_R_equivalents  0.0291
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_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
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_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_refine_ls_number_reflns         11131
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_refine_ls_R_factor_all          0.0826
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_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^)+(0.0847P)^2^+4.5080P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1386
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_reflns_number_gt                7898
_reflns_number_total             11131
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c5dt00515a2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7034475.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C60 H64.50 Cd3 N6.50 O16.50'
_cod_database_code               7034475