Synthesis of luminescent thorium-based metal‒organic frameworks with 1,2,4,5-tetrakis(4-carboxyphenyl)benzene
Yu, Ting; Qian, Zheng-hua; Li, Lin; Wu, Xiao-ling; He, Hui; Qiao, Yan-bo; Ye, Guo-an; RSC Advances 11 (2021) 17431–17436; doi:10.1039/D1RA01742J

data_7242825
_publ_section_title
;
 Synthesis of luminescent thorium-based metal--organic frameworks with
 1,2,4,5-tetrakis(4-carboxyphenyl)benzene
;
_journal_issue                   28
_journal_name_full               'RSC Advances'
_journal_page_first              17431
_journal_page_last               17436
_journal_paper_doi               10.1039/D1RA01742J
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         '0.13(C272 H144 O120 Th16)'
_chemical_formula_sum            'C34 H18 O15 Th2'
_chemical_formula_weight         1130.56
_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_Hall           '-C 2ac 2'
_space_group_name_H-M_alt        'C m c e'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-06-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-03-04 deposited with the CCDC.	2021-04-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   33.443(2)
_cell_length_b                   16.4404(9)
_cell_length_c                   20.0127(12)
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      54.97
_cell_measurement_theta_min      3.845
_cell_volume                     11003.3(11)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      170.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0715
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            30910
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.946
_diffrn_reflns_theta_min         3.238
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.747
_exptl_absorpt_correction_T_max  0.65
_exptl_absorpt_correction_T_min  0.24
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_description       prism
_exptl_crystal_F_000             4176
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         14.779
_refine_diff_density_min         -3.033
_refine_diff_density_rms         0.340
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         5329
_refine_ls_number_restraints     357
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0808
_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^)+(0.1469P)^2^+283.5223P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2164
_refine_ls_wR_factor_ref         0.2356
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3943
_reflns_number_total             5329
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ra01742j2.cif
_cod_data_source_block           a_sq
_cod_original_cell_volume        11003.4(11)
_cod_original_sg_symbol_Hall     '-C 2bc 2'
_cod_database_code               7242825
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.799
_shelx_estimated_absorpt_t_min   0.591
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(O2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C7(H7), C9(H9), C11(H11), C15(H15), C16(H16),
 C17(H17), C18(H18)
;
_shelx_res_checksum              34562
_shelx_fab_checksum              3062
_olex2_submission_special_instructions 'No special instructions were received'