Thermodynamics and Electronic Properties of Heterometallic Multinuclear Actinide-Containing Metal-Organic Frameworks with "Structural Memory".
Ejegbavwo, Otega A.; Martin, Corey R.; Olorunfemi, Oyindamola A.; Leith, Gabrielle A.; Ly, Richard T.; Rice, Allison M.; Dolgopolova, Ekaterina A.; Smith, Mark D.; Karakalos, Stavros G.; Birkner, Nancy; Powell, Brian A.; Pandey, Shubham; Koch, Robert J.; Misture, Scott T.; Loye, Hans-Conrad Zur; Phillpot, Simon R.; Brinkman, Kyle S.; Shustova, Natalia B.; Journal of the American Chemical Society 141 (2019) 11628–11640; doi:10.1021/jacs.9b04737

data_4127366
_publ_section_title
;
 Thermodynamics and Electronic Properties of Heterometallic Multinuclear
 Actinide-Containing Metal-Organic Frameworks with &quot;Structural
 Memory&quot;.
;
_journal_issue                   29
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11628
_journal_page_last               11640
_journal_paper_doi               10.1021/jacs.9b04737
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C102 H90 N6 O38 Th6'
_chemical_formula_sum            'C102 H90 N6 O38 Th6'
_chemical_formula_weight         3400.03
_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'
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_audit_creation_date             2019-02-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.8788(10)
_cell_length_b                   27.8788(10)
_cell_length_c                   27.8788(10)
_cell_measurement_reflns_used    9609
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.263
_cell_measurement_theta_min      2.423
_cell_volume                     21668.2(13)
_computing_cell_refinement       'SAINT+ Ver. 8.38A (Bruker-AXS, 2016)'
_computing_data_collection       'Bruker APEX3 v2016.5-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT+ Ver. 8.38A (Bruker-AXS, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker PHOTON-100 area detector'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0727
_diffrn_reflns_av_unetI/netI     0.0106
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            115893
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        28.263
_diffrn_reflns_theta_max         28.263
_diffrn_reflns_theta_min         2.423
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.146
_exptl_absorpt_correction_T_max  0.4920
_exptl_absorpt_correction_T_min  0.4367
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0752 before and 0.0666 after correction.
The Ratio of minimum to maximum transmission is 0.8876.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.042
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             6352
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.778
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     54
_refine_ls_number_reflns         1395
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.198
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0226
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0233P)^2^+185.8374P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0586
_refine_ls_wR_factor_ref         0.0615
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1245
_reflns_number_total             1395
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b04737_si_013.cif
_cod_data_source_block           oae4140a_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        21668(2)
_cod_database_code               4127366
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.852
_shelx_estimated_absorpt_t_min   0.733
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O3-C6
 1.23 with sigma of 0.01
 N1-C6
 1.32 with sigma of 0.01
 N1-C7 = N1-C8
 1.44 with sigma of 0.01
 O3-N1
 2.26 with sigma of 0.015
 C6-C8 = C6-C7
 2.4 with sigma of 0.015
 C8-C7
 2.47 with sigma of 0.015
 C7-O3
 2.78 with sigma of 0.015
 C3-C2 \\sim C5-C4
 with sigma of 0.01
3. Restrained planarity
 C2, C3, C4, C5, C4_$1, C3_$1
 with sigma of 0.01
 O3, C6, N1, C7, C8
 with sigma of 0.0075
4. Uiso/Uaniso restraints and constraints
Uanis(O1) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim
Ueq, Uanis(C5) \\sim Ueq, Uanis(C4) \\sim Ueq: with sigma of 0.015 and sigma
for terminal atoms of 0.03
Uanis(O2B) = Uanis(O2A)
5. Others
 Fixed Sof: C3(0.5) H3(0.5) C4(0.5) H4(0.5) O2A(0.08333) O2B(0.08333)
 O3(0.125) N1(0.125) C6(0.125) H6(0.125) C7(0.125) H7A(0.125) H7B(0.125)
 H7C(0.125) C8(0.125) H8C(0.125) H8B(0.125) H8A(0.125)
 Fixed Uiso: N1(0.1) C6(0.1) C7(0.1) C8(0.1)
 Fixed Z: O3(0.19543)
6.a Riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7A,H7B,H7C), C8(H8C,H8B,H8A)
;
_shelx_res_checksum              95589
_shelx_hkl_checksum              37555
_shelx_fab_checksum              41541
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'