Polarity and Chirality in Uranyl Borates: Insights into Understanding the Vitrification of Nuclear Waste and the Development of Nonlinear Optical Materials
Wang, Shuao; Alekseev, Evgeny V.; Ling, Jie; Liu, Guokui; Depmeier, Wulf; Albrecht-Schmitt, Thomas E.; Chemistry of Materials 22 (2010) 2155–; doi:10.1021/cm9037796

data_4000964
_publ_section_title
;
 Polarity and Chirality in Uranyl Borates: Insights into Understanding the
 Vitrification of Nuclear Waste and the Development of Nonlinear Optical
 Materials
;
_journal_issue                   6
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2155
_journal_paper_doi               10.1021/cm9037796
_journal_volume                  22
_journal_year                    2010
_chemical_formula_moiety         Tl[(UO2)2B10O16(OH)3]
_chemical_formula_sum            'B10 O23 Tl U2'
_chemical_formula_weight         1156.53
_chemical_melting_point          ?
_chemical_name_common            'Thallium uranyl borate'
_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   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.9190(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1568(15)
_cell_length_b                   6.4424(9)
_cell_length_c                   25.328(4)
_cell_measurement_reflns_used    4312
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.77
_cell_measurement_theta_min      1.62
_cell_volume                     1810.8(5)
_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 0.921
_diffrn_measured_fraction_theta_max 0.921
_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  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0677
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            10476
_diffrn_reflns_theta_full        28.77
_diffrn_reflns_theta_max         28.77
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    26.842
_exptl_absorpt_correction_T_max  0.705
_exptl_absorpt_correction_T_min  0.162
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SHELTXPREP
_exptl_crystal_colour            'Light yellow'
_exptl_crystal_density_diffrn    4.242
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1996
_exptl_crystal_size_max          0.073
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.013
_refine_diff_density_max         1.879
_refine_diff_density_min         -1.786
_refine_diff_density_rms         0.316
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.003(12)
_refine_ls_extinction_coef       0.00005(2)
_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   1.060
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         4312
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0111P)^2^+5.3286P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0755
_reflns_number_gt                4094
_reflns_number_total             4312
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm9037796_si_002.cif
_cod_data_source_block           TlUBO-4
_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.

'_symmetry_cell_setting' value
'Monoclinic' changed to 'monoclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

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_cell_volume        1810.8(4)
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               4000964