Tetraphenylene-based semiconductive metal-organic framework crystals for direct X-ray detection and imaging.
Luo, Qi; Li, Yuxia; Huang, Xin; Zheng, Yi; Gu, Qi; Wang, Shuaihua; Wu, Shaofan; Chemical communications (Cambridge, England) 60 (2024) 5510–5513; doi:10.1039/d4cc01188k

data_7132984
_publ_section_title
;
 Tetraphenylene-based semiconductive metal-organic framework crystals for
 direct X-ray detection and imaging.
;
_journal_issue                   42
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5510
_journal_page_last               5513
_journal_paper_doi               10.1039/d4cc01188k
_journal_volume                  60
_journal_year                    2024
_chemical_formula_sum            'C36 H32 N2 O11 Pb2'
_chemical_formula_weight         1083.01
_chemical_name_systematic        Tb-TCPE
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-03-13 deposited with the CCDC.	2024-04-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.325(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.4600(6)
_cell_length_b                   11.3441(5)
_cell_length_c                   19.5207(6)
_cell_measurement_reflns_used    25894
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      60.5350
_cell_measurement_theta_min      3.1400
_cell_volume                     3634.6(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'DIAMOND. Version 3.2. Crystal Impact'
_computing_publication_material  'Microsoft Office 2018'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'four-circle diffractometer'
_diffrn_measurement_method       'ROD, Synergy Custom system, HyPix'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0805
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            47011
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.600
_diffrn_reflns_theta_min         1.561
_diffrn_source                   'micro-focus metaljet'
_exptl_absorpt_coefficient_mu    9.314
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.03428
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.979
_exptl_crystal_description       plate
_exptl_crystal_F_000             2056
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.987
_refine_diff_density_min         -1.997
_refine_diff_density_rms         0.191
_refine_ls_extinction_coef       0.00058(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         8189
_refine_ls_number_restraints     264
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0446
_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^)+(0.0834P)^2^+2.9277P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1247
_refine_ls_wR_factor_ref         0.1300
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6965
_reflns_number_total             8189
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc01188k2.cif
_cod_data_source_block           x
_cod_depositor_comments          'Adding full bibliography for 7132984.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7132984
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              21770
_shelx_hkl_checksum              4478