[(Th2F5)(NC7H5O4)2(H2O)][NO3]: An Actinide-Organic Open Framework
Jong-Young Kim; Alexander J. Norquist; Dermot O'Hare; Journal of the American Chemical Society 125 (2003) 12688–12689; doi:10.1021/ja036832p

data_4114279
_publ_section_title
;
 [(Th2F5)(NC7H5O4)2(H2O)][NO3]: An Actinide-Organic Open Framework
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12688
_journal_page_last               12689
_journal_paper_doi               10.1021/ja036832p
_journal_volume                  125
_journal_year                    2003
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C14 H12 F5 N3 O13 Th2 '
_chemical_formula_sum            'C14 H12 F5 N3 O13 Th2'
_chemical_formula_weight         989.33
_space_group_IT_number           52
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2b 2n'
_symmetry_space_group_name_H-M   'P n n b'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             03-20-06
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.6590(6)
_cell_length_b                   8.4270(3)
_cell_length_c                   18.6420(9)
_cell_measurement_reflns_used    3610
_cell_measurement_temperature    120
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     2145.78(16)
_computing_cell_refinement
; 
 Denzo/Scalepack (Otwinowski & Minor, 1996) 
;
_computing_data_collection
; 
 COLLECT (Nonius BV, 1997) 
;
_computing_data_reduction
; 
 Denzo/Scalepack (Otwinowski & Minor, 1996) 
;
_computing_molecular_graphics
; 
 CAMERON (Watkin et al 1996) 
;
_computing_publication_material
; 
 CRYSTALS (Watkin et al 2001) 
;
_computing_structure_refinement
; 
 CRYSTALS (Watkin et al 2001) 
;
_computing_structure_solution
; 
 SIR92 (Altomare et al, 1994) 
;
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type
; 
Enraf Nonius Kappa CCD 
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.05
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            7917
_diffrn_reflns_theta_full        27.354
_diffrn_reflns_theta_max         27.491
_diffrn_reflns_theta_min         5.181
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    13.964
_exptl_absorpt_correction_T_max  0.57
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 Denzo/Scalepack (Otwinowski & Minor, 1996) 
;
_exptl_crystal_colour            ' pale yellow '
_exptl_crystal_density_diffrn    3.062
_exptl_crystal_description       ' rod '
_exptl_crystal_F_000             1784.000
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.34
_refine_diff_density_min         -1.10
_refine_ls_extinction_coef       10.7(17)
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   0.9224
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         1455
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0282
_refine_ls_shift/su_max          0.000326
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method = Prince modified Chebychev polynomial, (Watkin, 1994) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2]^2 
 
 5.73 2.89 2.94 -0.656 0.204 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0611
_refine_ls_wR_factor_gt          0.0500
_refine_ls_wR_factor_ref         0.0500
_reflns_limit_h_max              17
_reflns_limit_h_min              0
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                1455
_reflns_number_total             2447
_reflns_threshold_expression     I>2.00u(I)
_cod_data_source_file            ja036832prom20030819_112316.cif
_cod_data_source_block           CRYSTALS_cif
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'orthorhombic ' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P n n b '
_cod_original_formula_sum        ' C14 H12 F5 N3 O13 Th2 '
_cod_database_code               4114279