Centrosymmetric and chiral porous thorium organic frameworks exhibiting uncommon thorium coordination environments.
Li, Yuxiang; Weng, Zhehui; Wang, Yanlong; Chen, Lanhua; Sheng, Daopeng; Liu, Yunhai; Diwu, Juan; Chai, Zhifang; Albrecht-Schmitt, Thomas E; Wang, Shuao; Dalton transactions (Cambridge, England : 2003) 44 (2015) 20867–20873; doi:10.1039/c5dt03363b

data_7037002
_publ_section_title
;
 Centrosymmetric and chiral porous thorium organic frameworks exhibiting
 uncommon thorium coordination environments.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              20867
_journal_page_last               20873
_journal_paper_doi               10.1039/c5dt03363b
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         Th(C21H12PO7)(OH)(H2O)9
_chemical_formula_sum            'C21 H12 O17 P Th'
_chemical_formula_weight         799.32
_chemical_melting_point          ?
_chemical_name_common            Th(TPO)(OH)(H2O)
_chemical_name_systematic        'Thorium carboxylate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-08-28 deposited with the CCDC.
2015-10-26 downloaded from the CCDC.
;
_cell_angle_alpha                66.065(4)
_cell_angle_beta                 78.731(4)
_cell_angle_gamma                69.924(4)
_cell_formula_units_Z            2
_cell_length_a                   11.797(2)
_cell_length_b                   12.889(2)
_cell_length_c                   14.037(3)
_cell_measurement_reflns_used    8380
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      2.17
_cell_volume                     1828.3(6)
_computing_cell_refinement       'smart saint'
_computing_data_collection       smart
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXP-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXCIF-97 (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'BRUKER apex II'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            48307
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    4.180
_exptl_absorpt_correction_T_max  0.863
_exptl_absorpt_correction_T_min  0.498
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SHELTXPREP
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             758
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         6.978
_refine_diff_density_min         -3.449
_refine_diff_density_rms         0.385
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         8380
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0653
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1355P)^2^+69.5604P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2289
_refine_ls_wR_factor_ref         0.2353
_reflns_number_gt                7888
_reflns_number_total             8380
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt03363b2.cif
_cod_data_source_block           b
_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.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7037002--7037003.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7037002