Pyridine Detection Using Supramolecular Organic Frameworks Incorporating Cucurbit[10]uril.
Liu, Ming; Chen, Lixia; Shan, Peihui; Lian, Chengjie; Zhang, Zenghui; Zhang, Yunqian; Tao, Zhu; Xiao, Xin; ACS applied materials & interfaces 13 (2021) 7434–7442; doi:10.1021/acsami.0c20292

data_4518492
_publ_section_title
;
 Pyridine Detection Using Supramolecular Organic Frameworks Incorporating
 Cucurbit[10]uril.
;
_journal_issue                   6
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              7434
_journal_page_last               7442
_journal_paper_doi               10.1021/acsami.0c20292
_journal_volume                  13
_journal_year                    2021
_chemical_formula_moiety         'C60 H60 N40 O20, 2(Cd Cl4), 8(H2 O)'
_chemical_formula_sum            'C60 H76 Cd2 Cl8 N40 O28'
_chemical_formula_weight         2314.00
_space_group_crystal_system      tetragonal
_space_group_IT_number           136
_space_group_name_Hall           '-P 4n 2n'
_space_group_name_H-M_alt        'P 42/m n m'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-12-30
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   21.436(4)
_cell_length_b                   21.436(4)
_cell_length_c                   15.419(3)
_cell_measurement_reflns_used    6374
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      21.6383
_cell_measurement_theta_min      2.4992
_cell_volume                     7085(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2930
_diffrn_reflns_av_unetI/netI     0.0971
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            63854
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.008
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_min         1.627
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    0.514
_exptl_absorpt_correction_T_max  0.895
_exptl_absorpt_correction_T_min  0.847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1134 before and 0.0629 after correction.
The Ratio of minimum to maximum transmission is 0.7573.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.085
_exptl_crystal_description       block
_exptl_crystal_F_000             2344
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.928
_refine_diff_density_min         -2.408
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.416
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         3391
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.416
_refine_ls_R_factor_all          0.2490
_refine_ls_R_factor_gt           0.1488
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4247
_refine_ls_wR_factor_ref         0.4773
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1296
_reflns_number_total             3391
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am0c20292_si_002.cif
_cod_data_source_block           lm2018100641_0m_a_sq_pl_sq
_cod_depositor_comments          'Adding full bibliography for 4518492.cif.'
_cod_original_cell_volume        7085(3)
_cod_database_code               4518492
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.904
_shelx_estimated_absorpt_t_min   0.861
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Riding coordinates:
 C5(H5), C11(H11), C7(H7A,H7B), C6(H6), C10(H10A,H10B), C9(H9), C2(H2), O4(H4A,
 H4B)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B)
;
_shelx_res_checksum              46578
_shelx_hkl_checksum              23787
_shelx_fab_checksum              80229
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'