Surprising coordination for low-valent actinides resembling uranyl(vi) in thorium(iv) organic hybrid layered and framework structures based on a graphene-like (6,3) sheet topology.
Li, Yuxiang; Weng, Zhehui; Wang, Yanlong; Chen, Lanhua; Sheng, Daopeng; Diwu, Juan; Chai, Zhifang; Albrecht-Schmitt, Thomas E; Wang, Shuao; Dalton transactions (Cambridge, England : 2003) 45 (2016) 918–921; doi:10.1039/c5dt04183j

data_7037586
_publ_section_title
;
 Surprising coordination for low-valent actinides resembling uranyl(vi) in
 thorium(iv) organic hybrid layered and framework structures based on a
 graphene-like (6,3) sheet topology.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              918
_journal_page_last               921
_journal_paper_doi               10.1039/c5dt04183j
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         Th(C27H15O6)Cl3(C7H11N2)2
_chemical_formula_sum            'C41 H37 Cl3 N4 O6 Th'
_chemical_formula_weight         1020.13
_chemical_melting_point          ?
_chemical_name_common
'1,3,5-tri(4'-carboxylphenyl) benzoic thorium'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-11-25 deposited with the CCDC.
2015-12-04 downloaded from the CCDC.
;
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_cell_length_c                   17.298(2)
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_cell_measurement_theta_min      2.310
_cell_volume                     4001.3(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'BRUKER apex II'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_min       -20
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_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            52294
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
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_diffrn_reflns_theta_max         27.561
_diffrn_reflns_theta_min         2.310
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.979
_exptl_absorpt_correction_T_max  0.863
_exptl_absorpt_correction_T_min  0.498
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_exptl_absorpt_process_details   'SADABS, Bruker'
_exptl_crystal_colour            colorless
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_exptl_crystal_F_000             2000
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_exptl_crystal_size_mid          0.030
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         9392
_refine_ls_number_restraints     415
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1005
_refine_ls_R_factor_gt           0.0610
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0555P)^2^+40.2687P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1320
_refine_ls_wR_factor_ref         0.1480
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6629
_reflns_number_total             9392
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt04183j2.cif
_cod_data_source_block           compound2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'N/A' was changed to '?' - the value
is undefined or not given.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7037584--7037586.cif.
;
_cod_original_cell_volume        4001.3(9)
_cod_database_code               7037586
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              61254
_shelx_fab_checksum              17214