Cation-Cation Interactions between Uranyl Cations in a Polar Open-Framework Uranyl Periodate
Tyler A. Sullens; Rebecca A. Jensen; Tatiana Y. Shvareva; Thomas E. Albrecht-Schmitt; Journal of the American Chemical Society 126 (2004) 2676–2677; doi:10.1021/ja031695h

data_4112277
_publ_section_title
;
 Cation-Cation Interactions between Uranyl Cations in a Polar
 Open-Framework Uranyl Periodate
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2676
_journal_page_last               2677
_journal_paper_doi               10.1021/ja031695h
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         'Cs(UO2)3(HIO6)(H2O)(OH)(O) 1.5H2O'
_chemical_formula_sum            'Cs I O15.5 U3'
_chemical_formula_weight         1221.90
_chemical_name_common            'cesium uranyl(VI) periodate'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 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                 102.6040(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0960(9)
_cell_length_b                   10.0714(7)
_cell_length_c                   11.0398(8)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.57
_cell_volume                     1421.01(17)
_computing_cell_refinement       'SMART, SAINT'
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXP-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXCIF-97 (Scheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       '0.3 wide w/ exposures'
_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  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0689
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7026
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.57
_diffrn_standards_interval_count na
_diffrn_standards_interval_time  na
_diffrn_standards_number         na
_exptl_absorpt_coefficient_mu    38.878
_exptl_absorpt_correction_T_max  '0.752817 ratio of min/max'
_exptl_absorpt_correction_T_min  '0.752817 ratio of min/max'
_exptl_absorpt_correction_type   'analytical and multiscan(SADABS)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    5.711
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.052
_exptl_crystal_size_min          0.048
_refine_diff_density_max         1.376
_refine_diff_density_min         -1.078
_refine_diff_density_rms         0.252
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.028(5)
_refine_ls_extinction_coef       0.000000(11)
_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   0.705
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3447
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.705
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0239
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0472
_refine_ls_wR_factor_ref         0.0478
_reflns_number_gt                3218
_reflns_number_total             3447
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja031695hsi20040203_035201.cif
_cod_data_source_block           face
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'nm' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_formula_sum        'Cs I O15.50 U3'
_cod_database_code               4112277