[N(CH2CH2NH3)3][U3O2F13].2H2O: A Novel Organically Templated Mixed-Valent Uranium Oxyfluoride with a Hybrid Network Structure
Chih-Min Wang; Chia-Hsien Liao; Hsiu-Mei Lin; Kwang-Hwa Lii; Inorganic Chemistry 43 (2004) 8239–8241; doi:10.1021/ic0488280

data_4312214
_publ_section_title
;
 [N(CH2CH2NH3)3][U3O2F13].2H2O: A Novel Organically Templated Mixed-Valent
 Uranium Oxyfluoride with a Hybrid Network Structure
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8239
_journal_page_last               8241
_journal_paper_doi               10.1021/ic0488280
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         '[N(CH2CH2NH3)3][U3O2F13].2H2O'
_chemical_formula_sum            'C6 H25 F13 N4 O4 U3'
_chemical_formula_weight         1178.39
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_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                 93.7285(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.6876(4)
_cell_length_b                   7.3158(4)
_cell_length_c                   16.3376(8)
_cell_measurement_temperature    293(2)
_cell_volume                     1036.17(9)
_computing_molecular_graphics    Diamond
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens Smart CCD'
_diffrn_measurement_method       'omega scans with narrow frames'
_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  0.0603
_diffrn_reflns_av_sigmaI/netI    0.0474
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7628
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    23.522
_exptl_absorpt_correction_T_max  0.788
_exptl_absorpt_correction_T_min  0.363
_exptl_absorpt_correction_type   'empirical based on symmetry equivalents'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    3.777
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1028
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         3.975
_refine_diff_density_min         -6.380
_refine_diff_density_rms         0.462
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.025(17)
_refine_ls_extinction_coef       0.0020(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   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         5007
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0967P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1230
_refine_ls_wR_factor_ref         0.1239
_reflns_number_gt                4809
_reflns_number_total             5007
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0488280si20040824_113122.cif
_cod_data_source_block           my09m
_cod_original_cell_volume        1036.2(2)
_cod_database_code               4312214