[(CH3)4N][(C5H5NH)0.8((CH3)3NH)0.2]U2Si9O23F4(USH-8): An Organically Templated Open-Framework Uranium Silicate
Xiqu Wang; Jin Huang; Allan J. Jacobson; Journal of the American Chemical Society 124 (2002) 15190–15191; doi:10.1021/ja0288284

data_4115407
_publ_section_title
;
 [(CH3)4N][(C5H5NH)0.8((CH3)3NH)0.2]U2Si9O23F4(USH-8): An Organically
 Templated Open-Framework Uranium Silicate
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15190
_journal_page_last               15191
_journal_paper_doi               10.1021/ja0288284
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C8.6 H18.8 F4 N2 O23 Si9 U2'
_chemical_formula_weight         1323.13
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           59
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2a'
_symmetry_space_group_name_H-M   'P m m n :2'
_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            2
_cell_length_a                   14.063(3)
_cell_length_b                   7.4093(15)
_cell_length_c                   15.285(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1592.7(6)
_computing_cell_refinement       'SAINT 5.0'
_computing_data_collection       'SMART 5.0'
_computing_data_reduction        'SAINT 5.0'
_computing_molecular_graphics    'Diamond 2.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL 5.1'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.911
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'Siemens SMART/CCD'
_diffrn_measurement_method       'narrow frame'
_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  0.1373
_diffrn_reflns_av_sigmaI/netI    0.2128
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5333
_diffrn_reflns_theta_full        28.24
_diffrn_reflns_theta_max         28.24
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    10.611
_exptl_absorpt_correction_T_max  '0.784 ratio of T_min/T_max'
_exptl_absorpt_correction_T_min  '0.784 ratio of T_min/T_max'
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS program'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.759
_exptl_crystal_description       needle
_exptl_crystal_F_000             1229
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.074
_refine_diff_density_min         -1.832
_refine_diff_density_rms         0.320
_refine_ls_extinction_coef       0.00032(7)
_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   0.861
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_reflns         2006
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.861
_refine_ls_R_factor_all          0.1467
_refine_ls_R_factor_gt           0.0558
_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^)+(0.0261P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.1003
_reflns_number_gt                992
_reflns_number_total             2006
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0288284.cif
_cod_data_source_block           pmmn
_cod_original_cell_volume        1592.6(6)
_cod_original_sg_symbol_H-M      'P m m n'
_cod_original_formula_sum        'C8.60 H18.80 F4 N2 O23 Si9 U2'
_cod_database_code               4115407