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_7037584
_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         Th2(C27H15O6)2Cl7(C7H11N2)5
_chemical_formula_sum            'C89 H85 Cl7 N10 O12 Th2'
_chemical_formula_weight         2198.89
_chemical_melting_point          ?
_chemical_name_common
'1,3,5-tri(4'-carboxylphenyl) benzoic thorium'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-11-30 deposited with the CCDC.
2015-12-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.813(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.427(3)
_cell_length_b                   30.021(5)
_cell_length_c                   18.374(4)
_cell_measurement_reflns_used    8652
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      26.095
_cell_measurement_theta_min      2.333
_cell_volume                     8725(3)
_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 0.876
_diffrn_measurement_device_type  'BRUKER apex II'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1517
_diffrn_reflns_av_unetI/netI     0.0732
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.876
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            129349
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.876
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.095
_diffrn_reflns_theta_min         2.333
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.686
_exptl_absorpt_correction_T_max  0.863
_exptl_absorpt_correction_T_min  0.498
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_description       bulk
_exptl_crystal_F_000             4336
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_refine_diff_density_max         2.832
_refine_diff_density_min         -4.335
_refine_diff_density_rms         0.227
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         8652
_refine_ls_number_restraints     150
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1162
_refine_ls_R_factor_gt           0.0843
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0097P)^2^+928.2795P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1730
_refine_ls_wR_factor_ref         0.1867
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6757
_reflns_number_total             8652
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt04183j2.cif
_cod_data_source_block           COMPOUND1
_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_database_code               7037584
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              10322