Direct Radiation Detection by a Semiconductive Metal-Organic Framework.
Wang, Yaxing; Liu, Xin; Li, Xiaoyan; Zhai, Fuwan; Yan, Siqi; Liu, Ning; Chai, Zhifang; Xu, Yadong; Ouyang, Xiaoping; Wang, Shuao; Journal of the American Chemical Society  (2019) –; doi:10.1021/jacs.9b01270

data_4127248
_publ_section_title
;
 Direct Radiation Detection by a Semiconductive Metal-Organic Framework.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.9b01270
_journal_year                    2019
_chemical_formula_sum            'C27 H21 Cl6 N3 O18 Tb2'
_chemical_formula_weight         1206.01
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 92.570(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.703(3)
_cell_length_b                   16.170(5)
_cell_length_c                   22.076(6)
_cell_measurement_reflns_used    30034
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.642
_cell_measurement_theta_min      2.431
_cell_volume                     3816.8(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-III'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0838
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            30034
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.642
_diffrn_reflns_theta_min         2.431
_exptl_absorpt_coefficient_mu    4.175
_exptl_absorpt_correction_T_max  0.905
_exptl_absorpt_correction_T_min  0.806
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.099
_exptl_crystal_description       block
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.062
_exptl_crystal_size_mid          0.043
_exptl_crystal_size_min          0.024
_refine_diff_density_max         3.058
_refine_diff_density_min         -3.278
_refine_diff_density_rms         0.234
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         4411
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0495
_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^)+(0.0394P)^2^+137.7977P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1214
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3592
_reflns_number_total             4411
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b01270_si_002.cif
_cod_data_source_block           Tb-s-MOFs
_cod_original_cell_volume        3816.7(18)
_cod_database_code               4127248
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              56482
_shelx_hkl_checksum              30692