A Cationic Thorium-Organic Framework with Triple Single-Crystal-to-Single-Crystal Transformation Peculiarities for Ultrasensitive Anion Recognition
Li, Zi-Jian; Lei, Min; Bao, Hong-liang; Yu, Ju; Lu, Huangjie; Li, Yongxin; Zhang, Zhi-Hui; Guo, Xiaofeng; Qian, Yuan; He, Mingyang; Wang, Jian-Qiang; Liu, Wei; Lin, Jian; Chemical Science  (2021) –; doi:10.1039/D1SC03709A

data_1565059
_publ_section_title
;
 A Cationic Thorium-Organic Framework with Triple
 Single-Crystal-to-Single-Crystal Transformation Peculiarities for
 Ultrasensitive Anion Recognition
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC03709A
_journal_year                    2021
_chemical_formula_moiety         'C79 H49 N2 O19 Th3'
_chemical_formula_sum            'C79 H49 N2 O19 Th3'
_chemical_formula_weight         2026.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-06-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-07-10 deposited with the CCDC.	2021-10-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 120.728(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   42.013(2)
_cell_length_b                   25.8483(14)
_cell_length_c                   26.0312(14)
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      27.357
_cell_measurement_theta_min      2.303
_cell_volume                     24300(2)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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      120.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0880
_diffrn_reflns_av_unetI/netI     0.0671
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            156728
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.610
_diffrn_reflns_theta_min         1.910
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.707
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1125 before and 0.0836 after correction. The Ratio of minimum to maximum transmission is 0.6827. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.108
_exptl_crystal_description       block
_exptl_crystal_F_000             7672
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.523
_refine_diff_density_min         -2.552
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     940
_refine_ls_number_reflns         28710
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0620P)^2^+55.9687P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1235
_refine_ls_wR_factor_ref         0.1368
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19110
_reflns_number_total             28710
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc03709a2.cif
_cod_data_source_block           Th-SINAP-201_sq
_cod_database_code               1565059
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.665
_shelx_estimated_absorpt_t_min   0.588
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C79(H79), C76(H76), C74(H74), C68(H68), C77(H77), C73(H73), C71(H71),
 C70(H70), C58(H58), C32(H32), C67(H67), C31(H31), C37(H37), C35(H35), C57(H57),
  C61(H61), C24(H24), C55(H55), C13(H13), C12(H12), C7(H7), C38(H38), C9(H9),
 C22(H22), C60(H60), C54(H54), C28(H28), C10(H10), C3(H3), C34(H34), C25(H25),
 C6(H6), C29(H29), C63(H63), C16(H16), C15(H15), C21(H21), C49(H49), C46(H46),
 C45(H45), C64(H64), C51(H51), C4(H4), C19(H19), C48(H48), C18(H18), C42(H42),
 C43(H43), C52(H52)
;
_shelx_res_checksum              33796
_shelx_hkl_checksum              46547
_shelx_fab_checksum              56439
_olex2_submission_special_instructions 'No special instructions were received'