Comparisons of Plutonium, Thorium, and Cerium Tellurite Sulfates
Jian Lin; Justin N. Cross; Juan Diwu; Nathan A. Meredith; Thomas E. Albrecht-Schmitt; Inorganic Chemistry 52 (2013) 4277–4281; doi:10.1021/ic302216y

data_4334438
_publ_section_title
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 Comparisons of Plutonium, Thorium, and Cerium Tellurite Sulfates
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4277
_journal_page_last               4281
_journal_paper_doi               10.1021/ic302216y
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         Ce2Te2S2O13
_chemical_formula_sum            'Ce O6.5 S Te'
_chemical_formula_weight         403.78
_chemical_name_common            'cerium tellurite sulfate'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.452(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.597(3)
_cell_length_b                   6.9391(18)
_cell_length_c                   8.248(2)
_cell_measurement_reflns_used    1229
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.690
_cell_measurement_theta_min      2.21
_cell_volume                     526.8(2)
_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, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'BRUKER apex II'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_radiation_monochromator  'Quazar optics'
_diffrn_radiation_source         'Imus microfocused'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0837
_diffrn_reflns_av_sigmaI/netI    0.0564
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5859
_diffrn_reflns_theta_full        27.69
_diffrn_reflns_theta_max         27.69
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    14.430
_exptl_absorpt_correction_T_max  0.944
_exptl_absorpt_correction_T_min  0.601
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SHELTXPREP
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    5.091
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Tablet
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.004
_refine_diff_density_max         1.900
_refine_diff_density_min         -3.764
_refine_diff_density_rms         0.361
_refine_ls_extinction_coef       N/A
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1216
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0546P)^2^+9.5718P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1138
_reflns_number_gt                991
_reflns_number_total             1216
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302216y_si_002_2.cif
_cod_data_source_block           Ce2Te2S2O13
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'N/A' 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        'Ce O6.50 S Te'
_cod_database_code               4334438