Thorium Terephthalates Coordination Polymers Synthesized in Solvothermal DMF/H2O System.
Falaise, Clément; Charles, Jean-Sébastien; Volkringer, Christophe; Loiseau, Thierry; Inorganic chemistry 54 (2015) 2235–; doi:10.1021/ic502725y

data_4342616
_publ_section_title
;
 Thorium Terephthalates Coordination Polymers Synthesized in Solvothermal
 DMF/H2O System.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2235
_journal_paper_doi               10.1021/ic502725y
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C48 H24 O38 Th6'
_chemical_formula_weight         2600.91
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.9606(13)
_cell_length_b                   21.9606(13)
_cell_length_c                   21.9606(13)
_cell_measurement_reflns_used    7002
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.419
_cell_measurement_theta_min      2.6235
_cell_volume                     10590.9(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0146
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            15897
_diffrn_reflns_theta_full        30.44
_diffrn_reflns_theta_max         30.44
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    8.45
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.7093
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedra
_exptl_crystal_F_000             14700
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.180
_refine_diff_density_min         -0.946
_refine_diff_density_rms         0.234
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.320
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     30
_refine_ls_number_reflns         873
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.320
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0293
_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^)+(0.0645P)^2^+162.4153P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1183
_reflns_number_gt                796
_reflns_number_total             873
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic502725y_si_004.cif
_cod_data_source_block           uio
_cod_original_sg_symbol_H-M      'F m-3m'
_cod_original_formula_sum        ' C48 H24 O38 Th6 '
_cod_database_code               4342616