Synthesis, structure, and characterization of a new thorium‒organic framework material, Th3F5[(C10H14)(CH2CO2)2]3(NO3)
Ok, Kang Min; O'Hare, Dermot; Dalton Transactions  (2008) 5560–5562; doi:10.1039/b812629a

data_7004780
_publ_section_title
;
 Synthesis, structure, and characterization of a new thorium--organic
 framework material, Th3F5[(C10H14)(CH2CO2)2]3(NO3)
;
_journal_issue                   41
_journal_name_full               'Dalton Transactions'
_journal_page_first              5560
_journal_page_last               5562
_journal_paper_doi               10.1039/b812629a
_journal_year                    2008
_chemical_formula_sum            'C42 H54 F5 N O15 Th3'
_chemical_formula_weight         1603.98
_chemical_name_common
'Thorium-1,3-adamantanediacetate oxyfluoride mononitrate'
_chemical_name_systematic
;
Thorium-1,3-adamantanediacetate oxyfluoride mononitrate
;
_space_group_IT_number           205
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.247(3)
_cell_length_b                   21.247(3)
_cell_length_c                   21.247(3)
_cell_measurement_temperature    150.0(2)
_cell_volume                     9592(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150.0(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0996
_diffrn_reflns_av_unetI/netI     0.1373
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6978
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         5.17
_exptl_absorpt_coefficient_mu    9.365
_exptl_absorpt_correction_T_max  0.48
_exptl_absorpt_correction_T_min  0.46
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.221
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Octahedron
_exptl_crystal_F_000             5984
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.717
_refine_diff_density_min         -1.22
_refine_diff_density_rms         0.223
_refine_ls_extinction_coef       0.00011(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         3655
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.1249
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0277P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0894
_refine_ls_wR_factor_ref         0.111
_reflns_number_gt                2013
_reflns_number_total             3655
_reflns_threshold_expression     >3\(I)
_cod_data_source_file            b812629a.txt
_cod_data_source_block           Th3F5[(C10H14)(CH2CO2)2]3(NO3)
_cod_original_sg_symbol_H-M      'P a-3'
_cod_database_code               7004780