A luminescent microporous metal-organic framework with highly selective CO₂ adsorption and sensing of nitro explosives.
Gong, Yun-Nan; Huang, Yong-Liang; Jiang, Long; Lu, Tong-Bu; Inorganic chemistry 53 (2014) 9457–9459; doi:10.1021/ic501413r

data_4341026
_publ_section_title
;
 A luminescent microporous metal-organic framework with highly selective
 CO&#x2082; adsorption and sensing of nitro explosives.
;
_journal_issue                   18
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9457
_journal_page_last               9459
_journal_paper_doi               10.1021/ic501413r
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C28 H12 In1.11 N0 O8'
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_chemical_name_systematic
; 
 ? 
;
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
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_cell_length_a                   40.1909(7)
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_cell_length_c                   25.0798(5)
_cell_measurement_reflns_used    6855
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_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
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_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.5058
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'Omega scans'
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_diffrn_reflns_theta_max         62.99
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_exptl_absorpt_coefficient_mu    5.639
_exptl_absorpt_correction_T_max  0.3984
_exptl_absorpt_correction_T_min  0.2655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.029
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.32
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_platon_squeeze_details
;
;
_refine_diff_density_max         1.283
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         6226
_refine_ls_number_restraints     183
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.1175
_refine_ls_R_factor_gt           0.0966
_refine_ls_shift/su_max          0.014
_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          0.2786
_refine_ls_wR_factor_ref         0.2968
_reflns_number_gt                4033
_reflns_number_total             6226
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501413r_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 4341026.cif.'
_cod_original_sg_symbol_H-M      'R -3c'
_cod_database_code               4341026