A New Oxoanion: [IO4]3- Containing I(V) with a Stereochemically Active Lone-Pair in the Silver Uranyl Iodate Tetraoxoiodate(V), Ag4(UO2)4(IO3)2(IO4)2O2
Amanda C. Bean; Charles F. Campana; Ohyun Kwon; Thomas E. Albrecht-Schmitt; Journal of the American Chemical Society 123 (2001) 8806–8810; doi:10.1021/ja011204y

data_4115680
_publ_contact_author
;
Prof. Thomas E. Albrecht-Schmitt 
179 Chemistry Building
Department of Chemistry
Auburn University, AL
36849
;
_publ_contact_author_email       ' albreth@auburn.edu '
_publ_contact_author_fax         ' 334 844 6959 '
_publ_contact_author_phone       ' 334 844 6948 '
_publ_section_title
;
 A New Oxoanion: [IO4]3- Containing I(V) with a Stereochemically Active
 Lone-Pair in the Silver Uranyl Iodate Tetraoxoiodate(V),
 Ag4(UO2)4(IO3)2(IO4)2O2
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8806
_journal_page_last               8810
_journal_paper_doi               10.1021/ja011204y
_journal_volume                  123
_journal_year                    2001
_chemical_compound_source        'original synthesis'
_chemical_formula_structural     Ag4(UO2)4(IO3)2(IO4)2O2
_chemical_formula_sum            'Ag4 I4 O24 U4'
_chemical_formula_weight         2275.20
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 100.738(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.040(7)
_cell_length_b                   8.051(4)
_cell_length_c                   18.332(8)
_cell_measurement_reflns_used    12783
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.31
_cell_measurement_theta_min      1.61
_cell_volume                     2180.9(18)
_computing_cell_refinement       'SMART, SAINT'
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXP-93 (Sheldrick, 1993)'
_computing_publication_material  'SHELXCIF-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       '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  0.0694
_diffrn_reflns_av_sigmaI/netI    0.0635
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12783
_diffrn_reflns_theta_max         23.31
_diffrn_reflns_theta_min         1.61
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count na
_diffrn_standards_interval_time  na
_diffrn_standards_number         na
_exptl_absorpt_coefficient_mu    38.869
_exptl_absorpt_correction_T_max  '0.634491 ratio of min/max'
_exptl_absorpt_correction_T_min  '0.634491 ratio of min/max'
_exptl_absorpt_correction_type   'multi-scan (SADABS)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    6.929
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    calcd
_exptl_crystal_description       'fibrous needle'
_exptl_crystal_F_000             3840
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.004
_exptl_crystal_size_min          0.004
_refine_diff_density_max         2.777
_refine_diff_density_min         -1.763
_refine_diff_density_rms         0.512
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.042
_refine_ls_goodness_of_fit_obs   1.126
_refine_ls_hydrogen_treatment    na
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         3119
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_restrained_S_obs      1.126
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_obs          0.0514
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0442P)^2^+6.5414P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1077
_refine_ls_wR_factor_obs         0.0999
_reflns_number_observed          2344
_reflns_number_total             3119
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja011204y.cif
_cod_data_source_block           ag2s
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0442P)^2^+6.5414P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0442P)^2^+6.5414P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2181.1(16)
_cod_database_code               4115680