#------------------------------------------------------------------------------
#$Date: 2020-07-06 05:02:48 +0300 (Mon, 06 Jul 2020) $
#$Revision: 253816 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/65/7126505.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7126505
loop_
_publ_author_name
'Li, Zi-Jian'
'Ju, Yu'
'Yu, Bowen'
'Wu, Xiaoling'
'Lu, Huangjie'
'Li, Yongxin'
'Zhou, Jing'
'Guo, Xiaofeng'
'Zhang, Zhi-Hui'
'Lin, Jian'
'Wang, Jian-Qiang'
'Wang, Shuao'
_publ_section_title
;
 Modulated synthesis and isoreticular expansion of Th-MOFs with record
 high pore volume and surface area for iodine adsorption.
;
_journal_issue                   49
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6715
_journal_page_last               6718
_journal_paper_doi               10.1039/d0cc02841j
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         '0.25(C96 H48 O76 Th12)'
_chemical_formula_sum            'C24 H12 O19 Th3'
_chemical_formula_weight         1300.46
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-12-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-02-10 deposited with the CCDC.	2020-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.9026(4)
_cell_length_b                   21.9026(4)
_cell_length_c                   21.9026(4)
_cell_measurement_reflns_used    3873
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      29.533
_cell_measurement_theta_min      2.631
_cell_volume                     10507.2(3)
_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 0.996
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8-Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0856
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            11316
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.533
_diffrn_reflns_theta_min         2.630
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.520
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0924 before and 0.0826 after correction. The Ratio of minimum to maximum transmission is 0.9188. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             4624
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.018
_refine_diff_density_min         -1.102
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     30
_refine_ls_number_reflns         802
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0234
_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/[σ²(Fo²)+(0.0178P)²+70.6108P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0482
_refine_ls_wR_factor_ref         0.0514
_reflns_Friedel_coverage         0.000
_reflns_number_gt                691
_reflns_number_total             802
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc02841j2.cif
_cod_data_source_block           Th-SINAP-10_sq
_cod_depositor_comments
'Adding full bibliography for 7126502--7126508.cif.'
_cod_original_cell_volume        10507.2(6)
_cod_database_code               7126505
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.549
_shelx_estimated_absorpt_t_min   0.549
_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
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)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'y, -x+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'x, z+1/2, -y+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'x, -z+1/2, y+1/2'
'z, y+1/2, -x+1/2'
'z, -y+1/2, x+1/2'
'-z, y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'y+1/2, -x, z+1/2'
'-y+1/2, x, z+1/2'
'x+1/2, z, -y+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'x+1/2, -z, y+1/2'
'z+1/2, y, -x+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'y+1/2, -x+1/2, z'
'-y+1/2, x+1/2, z'
'x+1/2, z+1/2, -y'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'x+1/2, -z+1/2, y'
'z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, -z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'-y, z+1/2, x+1/2'
'y, z+1/2, -x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'-y, x+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'-x, -z+1/2, y+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-x, z+1/2, -y+1/2'
'-z, -y+1/2, x+1/2'
'-z, y+1/2, -x+1/2'
'z, -y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x, y+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, -z, x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, z, -x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'-y+1/2, x, -z+1/2'
'y+1/2, -x, -z+1/2'
'-x+1/2, -z, y+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-x+1/2, z, -y+1/2'
'-z+1/2, -y, x+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, -y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-z+1/2, -x+1/2, -y'
'-z+1/2, x+1/2, y'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'-y+1/2, x+1/2, -z'
'y+1/2, -x+1/2, -z'
'-x+1/2, -z+1/2, y'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-x+1/2, z+1/2, -y'
'-z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, -x'
'z+1/2, y+1/2, x'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Th1 Th 0.5000 0.5000 0.37138(2) 0.01494(10) Uani 1 8 d S TU P . .
O2 O 0.60166(16) 0.5000 0.32483(17) 0.0367(9) Uani 1 2 d S TU P . .
O3 O 0.5000 0.5000 0.2493(4) 0.063(3) Uani 1 8 d S TU P . .
C1 C 0.6564(2) 0.5000 0.3436(2) 0.041(2) Uani 1 4 d S TU P . .
C2 C 0.7053(2) 0.5000 0.2947(2) 0.046(2) Uani 1 4 d S TU P . .
C3 C 0.6891(3) 0.5000 0.2344(3) 0.095(3) Uani 1 2 d S TU P . .
H3 H 0.6472 0.5000 0.2232 0.114 Uiso 1 2 calc RS T P . .
O1 O 0.5616(2) 0.5616(2) 0.4384(2) 0.056(2) Uani 1 6 d S TU P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -7.2400 8.8979 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Th1 Th1 Th1 60.0 105_666 5 ?
Th1 Th1 Th1 90.0 101_666 5 ?
Th1 Th1 Th1 60.0 101_666 105_666 ?
O2 Th1 Th1 159.60(9) 109_665 105_666 ?
O2 Th1 Th1 107.12(6) 109_665 5 ?
O2 Th1 Th1 159.60(9) 2_665 101_666 ?
O2 Th1 Th1 69.60(9) 2_665 5 ?
O2 Th1 Th1 69.60(9) . 101_666 ?
O2 Th1 Th1 107.12(6) 110 101_666 ?
O2 Th1 Th1 159.60(9) . 5 ?
O2 Th1 Th1 107.12(6) 110 5 ?
O2 Th1 Th1 107.12(6) 2_665 105_666 ?
O2 Th1 Th1 107.12(6) . 105_666 ?
O2 Th1 Th1 107.12(6) 109_665 101_666 ?
O2 Th1 Th1 69.60(9) 110 105_666 ?
O2 Th1 O2 130.79(18) . 2_665 ?
O2 Th1 O2 80.02(7) . 109_665 ?
O2 Th1 O2 130.79(18) 109_665 110 ?
O2 Th1 O2 80.02(7) 109_665 2_665 ?
O2 Th1 O2 80.02(7) . 110 ?
O2 Th1 O2 80.02(7) 2_665 110 ?
O2 Th1 O3 65.40(9) . . ?
O2 Th1 O3 65.40(9) 2_665 . ?
O2 Th1 O3 65.40(9) 110 . ?
O2 Th1 O3 65.40(9) 109_665 . ?
O3 Th1 Th1 135.0 . 105_666 ?
O3 Th1 Th1 135.0 . 101_666 ?
O3 Th1 Th1 135.0 . 5 ?
O1 Th1 Th1 88.00(18) 100_655 101_666 ?
O1 Th1 Th1 34.16(10) 2_665 5 ?
O1 Th1 Th1 88.00(18) 99_565 5 ?
O1 Th1 Th1 88.00(18) 2_665 105_666 ?
O1 Th1 Th1 34.16(10) . 105_666 ?
O1 Th1 Th1 88.00(18) . 5 ?
O1 Th1 Th1 34.16(10) 99_565 101_666 ?
O1 Th1 Th1 34.16(10) 100_655 5 ?
O1 Th1 Th1 88.00(18) 2_665 101_666 ?
O1 Th1 Th1 88.00(18) 99_565 105_666 ?
O1 Th1 Th1 34.16(10) 100_655 105_666 ?
O1 Th1 Th1 34.16(10) . 101_666 ?
O1 Th1 O2 139.77(5) . 109_665 ?
O1 Th1 O2 75.18(17) 99_565 . ?
O1 Th1 O2 139.77(5) 99_565 110 ?
O1 Th1 O2 75.18(17) . 110 ?
O1 Th1 O2 75.18(17) 100_655 110 ?
O1 Th1 O2 139.77(5) 100_655 109_665 ?
O1 Th1 O2 139.77(5) 100_655 . ?
O1 Th1 O2 75.18(17) 100_655 2_665 ?
O1 Th1 O2 75.18(17) . . ?
O1 Th1 O2 139.77(5) 2_665 . ?
O1 Th1 O2 75.18(17) 99_565 109_665 ?
O1 Th1 O2 139.77(5) 99_565 2_665 ?
O1 Th1 O2 139.77(5) 2_665 110 ?
O1 Th1 O2 75.18(17) 2_665 109_665 ?
O1 Th1 O2 75.18(17) 2_665 2_665 ?
O1 Th1 O2 139.77(5) . 2_665 ?
O1 Th1 O3 127.6(2) 99_565 . ?
O1 Th1 O3 127.6(2) 2_665 . ?
O1 Th1 O3 127.6(2) 100_655 . ?
O1 Th1 O3 127.6(2) . . ?
O1 Th1 O1 104.9(4) 2_665 . ?
O1 Th1 O1 104.9(4) 100_655 99_565 ?
O1 Th1 O1 68.2(2) 100_655 2_665 ?
O1 Th1 O1 68.2(2) 100_655 . ?
O1 Th1 O1 68.2(2) 99_565 . ?
O1 Th1 O1 68.2(2) 99_565 2_665 ?
C1 O2 Th1 136.5(4) . . ?
O2 C1 O2 127.8(7) 118_656 . ?
O2 C1 C2 116.1(3) 118_656 . ?
O2 C1 C2 116.1(3) . . ?
C3 C2 C1 120.0(4) 118_656 . ?
C3 C2 C1 120.0(4) . . ?
C3 C2 C3 120.1(8) . 118_656 ?
C2 C3 C3 120.0(4) . 70_564 ?
C2 C3 H3 120.0 . . ?
C3 C3 H3 120.0 70_564 . ?
Th1 O1 Th1 111.67(19) 105_666 . ?
Th1 O1 Th1 111.67(19) 105_666 101_666 ?
Th1 O1 Th1 111.67(19) 101_666 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Th1 Th1 3.9839(5) 105_666 ?
Th1 Th1 3.9839(5) 101_666 ?
Th1 Th1 3.9839(5) 5 ?
Th1 O2 2.449(3) 109_665 ?
Th1 O2 2.449(3) 110 ?
Th1 O2 2.449(3) . ?
Th1 O2 2.449(3) 2_665 ?
Th1 O3 2.675(8) . ?
Th1 O1 2.407(3) 2_665 ?
Th1 O1 2.407(3) 99_565 ?
Th1 O1 2.407(3) 100_655 ?
Th1 O1 2.407(3) . ?
O2 C1 1.268(5) . ?
C1 O2 1.268(5) 118_656 ?
C1 C2 1.515(10) . ?
C2 C3 1.367(7) 118_656 ?
C2 C3 1.367(7) . ?
C3 C3 1.403(12) 70_564 ?
C3 H3 0.9500 . ?
O1 Th1 2.407(3) 105_666 ?
O1 Th1 2.407(3) 101_666 ?
