Substitutional Disorder of SeO32‒/IO3‒ in the Crystalline Solid Matrix: Insights into the Fate of Radionuclides 79Se and 129I in the Environment
Wang, Yaxing; Wang, Yumin; Zhang, Linjuan; Chen, Lanhua; Liu, Zhiyong; Yin, Xuemiao; Sheng, Daopeng; Diwu, Juan; Wang, Jianqiang; Liu, Ning; Chai, Zhifang; Wang, Shuao; Inorganic Chemistry  (2017) –; doi:10.1021/acs.inorgchem.7b00236

data_4345537
_publ_section_title
;
 Substitutional Disorder of SeO32--/IO3-- in the Crystalline Solid Matrix:
 Insights into the Fate of Radionuclides 79Se and 129I in the Environment
;
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/acs.inorgchem.7b00236
_journal_year                    2017
_chemical_formula_sum            'I4 O18 Se2 Th2'
_chemical_formula_weight         1417.60
_chemical_melting_point          ?
_chemical_name_common            'thorium iodate-selenite'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 99.001(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.0984(10)
_cell_length_b                   8.6077(12)
_cell_length_c                   13.3505(18)
_cell_measurement_reflns_used    1867
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.544
_cell_measurement_theta_min      2.826
_cell_volume                     805.68(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18889
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.544
_diffrn_reflns_theta_min         2.826
_diffrn_source                   'Turbo X-ray Source'
_exptl_absorpt_coefficient_mu    30.713
_exptl_absorpt_correction_T_max  0.331
_exptl_absorpt_correction_T_min  0.001
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SHELTXPREP
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    5.843
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.264
_exptl_crystal_size_mid          0.196
_exptl_crystal_size_min          0.038
_refine_diff_density_max         3.658
_refine_diff_density_min         -2.924
_refine_diff_density_rms         0.423
_refine_ls_extinction_coef       0.0049(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.195
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         1867
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.195
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0082P)^2^+32.6705P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0836
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1818
_reflns_number_total             1867
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic7b00236_si_001.cif
_cod_data_source_block           save
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'N/A' was changed to '?' - the value
is undefined or not given.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               4345537
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              9018
_shelx_hkl_checksum              13498