2-Fold Interpenetrating Bifunctional Cd-Metal-Organic Frameworks: Highly Selective Adsorption for CO2 and Sensitive Luminescent Sensing of Nitro Aromatic 2,4,6-Trinitrophenol.
Hong, Xu-Jia; Wei, Qin; Cai, Yue-Peng; Zheng, Sheng-Run; Yu, Ying; Fan, Yan-Zhong; Xu, Xian-Yan; Si, Li-Ping; ACS applied materials & interfaces  (2017) –; doi:10.1021/acsami.6b14051

data_4514009
_publ_section_title
;
 2-Fold Interpenetrating Bifunctional Cd-Metal-Organic Frameworks: Highly
 Selective Adsorption for CO2 and Sensitive Luminescent Sensing of Nitro
 Aromatic 2,4,6-Trinitrophenol.
;
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_paper_doi               10.1021/acsami.6b14051
_journal_year                    2017
_chemical_formula_moiety         'C74 H65 Cd4 N13 O22'
_chemical_formula_sum            'C74 H65 Cd4 N13 O22'
_chemical_formula_weight         1937.99
_space_group_crystal_system      monoclinic
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_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
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_cell_angle_gamma                90
_cell_formula_units_Z            2
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_cell_length_c                   18.462(3)
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_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_h_max       19
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_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28114
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_min         1.560
_exptl_absorpt_coefficient_mu    0.798
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.137
_exptl_crystal_description       Block
_exptl_crystal_F_000             1936
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_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
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_refine_diff_density_min         -1.129
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         10227
_refine_ls_number_restraints     99
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.1202
_refine_ls_R_factor_gt           0.0677
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0894P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1778
_refine_ls_wR_factor_ref         0.2063
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5234
_reflns_number_total             10227
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am6b14051_si_003.cif
_cod_data_source_block           1
_cod_original_cell_volume        5662.3(14)
_cod_database_code               4514009
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              64480
_shelx_hkl_checksum              79412
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