Cs2K(UO)2Si4O12: A Mixed-Valence Uranium(IV,V) Silicate
Cheng-Shiuan Lee; Sue-Lein Wang; Kwang-Hwa Lii; Journal of the American Chemical Society 131 (2009) 15116–15117; doi:10.1021/ja9071805

data_4105217
_publ_section_title
;
 Cs2K(UO)2Si4O12: A Mixed-Valence Uranium(IV,V) Silicate
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15116
_journal_page_last               15117
_journal_paper_doi               10.1021/ja9071805
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         Cs2K(UO)2Si4O12
_chemical_formula_sum            'Cs2 K O14 Si4 U2'
_chemical_formula_weight         1117.34
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           65
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2 2'
_symmetry_space_group_name_H-M   'C m m m'
_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                   8.4902(5)
_cell_length_b                   11.6888(9)
_cell_length_c                   7.6132(5)
_cell_measurement_reflns_used    1533
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.5
_cell_volume                     755.54(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0188
_diffrn_reflns_av_sigmaI/netI    0.0168
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2119
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    26.817
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5766
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS program'
_exptl_crystal_colour            Dark-red
_exptl_crystal_density_diffrn    4.911
_exptl_crystal_description       Columnar
_exptl_crystal_F_000             962
_exptl_crystal_size_max          0.0500
_exptl_crystal_size_mid          0.0375
_exptl_crystal_size_min          0.0250
_refine_diff_density_max         1.133
_refine_diff_density_min         -1.395
_refine_diff_density_rms         0.230
_refine_ls_extinction_coef       0.00138(9)
_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   1.195
_refine_ls_matrix_type           full
_refine_ls_number_parameters     40
_refine_ls_number_reflns         562
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.195
_refine_ls_R_factor_all          0.0142
_refine_ls_R_factor_gt           0.0138
_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^)+(0.0174P)^2^+0.9494P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0345
_refine_ls_wR_factor_ref         0.0347
_reflns_number_gt                546
_reflns_number_total             562
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9071805_si_002.cif
_cod_data_source_block           cs2k(uo)2si4o12
_cod_database_code               4105217