Expanding the Remarkable Structural Diversity of Uranyl Tellurites: Hydrothermal Preparation and Structures of K[UO2Te2O5(OH)], Tl3{(UO2)2[Te2O5(OH)](Te2O6)}.2H2O, β-Tl2[UO2(TeO3)2], and Sr3[UO2(TeO3)2](TeO3)2
Philip M. Almond; Thomas E. Albrecht-Schmitt; Inorganic Chemistry 41 (2002) 5495–5501; doi:10.1021/ic025820m

data_4318733
_publ_contact_author
;
Prof. Thomas E. Albrecht-Schmitt 
179 Chemistry Building
Department of Chemistry
Auburn University, AL
36849
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_publ_contact_author_email       ' albreth@auburn.edu '
_publ_contact_author_fax         ' 334 844 6959 '
_publ_contact_author_phone       ' 334 844 6948 '
_publ_section_title
;
 Expanding the Remarkable Structural Diversity of Uranyl Tellurites:
 Hydrothermal Preparation and Structures of K[UO2Te2O5(OH)],
 Tl3{(UO2)2[Te2O5(OH)](Te2O6)}.2H2O, \b-Tl2[UO2(TeO3)2], and
 Sr3[UO2(TeO3)2](TeO3)2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5495
_journal_page_last               5501
_journal_paper_doi               10.1021/ic025820m
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'H4 O18 Te4 Tl3 U2'
_chemical_formula_weight         1891.60
_chemical_name_common            'Thallium Uranyl Tellurite dihydrate'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           55
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_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            4
_cell_length_a                   10.0623(8)
_cell_length_b                   23.024(2)
_cell_length_c                   7.9389(6)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      1.77
_cell_volume                     1839.2(3)
_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 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0633
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            18192
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count na
_diffrn_standards_interval_time  na
_diffrn_standards_number         na
_exptl_absorpt_coefficient_mu    50.048
_exptl_absorpt_correction_T_max  '0.732879 RATIO OF MIN/MAX'
_exptl_absorpt_correction_T_min  '0.732879 RATIO OF MIN/MAX'
_exptl_absorpt_correction_type   'analytical, multisacan (SADABS)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    6.817
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3116
_exptl_crystal_size_max          0.1060
_exptl_crystal_size_mid          0.0530
_exptl_crystal_size_min          0.0240
_refine_diff_density_max         3.476
_refine_diff_density_min         -2.506
_refine_diff_density_rms         0.466
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.216
_refine_ls_hydrogen_treatment    'not included'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         2459
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.216
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0444
_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^)+(0.0000P)^2^+84.6222P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.0937
_reflns_number_gt                2207
_reflns_number_total             2459
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025820m_s2_2.cif
_cod_data_source_block           reTl2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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        'O18 Te4 Tl3 U2 H4'
_cod_database_code               4318733