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 9 (2017) 4701–4708; doi:10.1021/acsami.6b14051

data_4514049
_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_issue                   5
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              4701
_journal_page_last               4708
_journal_paper_doi               10.1021/acsami.6b14051
_journal_volume                  9
_journal_year                    2017
_chemical_formula_moiety         'C37 H32 Cd2 N5 O11'
_chemical_formula_sum            'C37 H32 Cd2 N5 O11'
_chemical_formula_weight         947.47
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 107.071(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.704(5)
_cell_length_b                   19.210(5)
_cell_length_c                   18.532(5)
_cell_measurement_reflns_used    3556
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.34
_cell_measurement_theta_min      2.53
_cell_volume                     5685(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0682
_diffrn_reflns_av_unetI/netI     0.0845
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28865
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.248
_diffrn_reflns_theta_min         1.564
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.792
_exptl_absorpt_correction_T_max  0.8841
_exptl_absorpt_correction_T_min  0.7686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.107
_exptl_crystal_description       block
_exptl_crystal_F_000             1892
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.674
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         10235
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0518P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1267
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6232
_reflns_number_total             10235
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am6b14051_si_002.cif
_cod_data_source_block           1
_cod_database_code               4514049
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              74325
_shelx_hkl_checksum              82160
_shelx_fab_checksum              54460