A photochromic and scintillation Eu-MOF with visual X-ray detection in bright and dark environments
Sun, Yu-He; Li, Chun-Lei; Wang, Wen-Fei; Wang, Shuai-Hua; Li, Pei-Xin; Guo, Guo-Cong; Chemical Communications  (2022) –; doi:10.1039/D2CC00166G

data_7129792
_publ_section_title
;
 A photochromic and scintillation Eu-MOF with visual X-ray detection in
 bright and dark environments
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC00166G
_journal_year                    2022
_chemical_formula_sum            'C75 H79 Eu3 N8 O39'
_chemical_formula_weight         2172.34
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-02-22 deposited with the CCDC.	2022-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                88.509(3)
_cell_angle_beta                 83.110(3)
_cell_angle_gamma                70.595(4)
_cell_formula_units_Z            2
_cell_length_a                   14.3027(7)
_cell_length_b                   17.1267(5)
_cell_length_c                   19.0402(7)
_cell_measurement_reflns_used    12693
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.712
_cell_measurement_theta_min      3.724
_cell_volume                     4366.9(3)
_computing_cell_refinement
'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_data_reduction
'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0813
_diffrn_reflns_av_unetI/netI     0.0916
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            71622
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.452
_exptl_absorpt_coefficient_mu    2.223
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.97151
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sphere (Rigaku CrystalClear)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             2172
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.524
_refine_diff_density_min         -1.087
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1221
_refine_ls_number_reflns         17673
_refine_ls_number_restraints     125
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0755P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1302
_refine_ls_wR_factor_ref         0.1494
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11028
_reflns_number_total             17673
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc00166g2.cif
_cod_data_source_block           PMOF-2
_cod_database_code               7129792
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.665
_shelx_estimated_absorpt_t_max   0.897
_shelx_res_checksum              67676