Polar or Nonpolar? A+ Cation Polarity Control in A2Ti(IO3)6 (A = Li, Na, K, Rb, Cs, Tl)
Hong-Young Chang; Sang-Hwan Kim; Kang Min Ok; P. Shiv Halasyamani; Journal of the American Chemical Society 131 (2009) 6865–6873; doi:10.1021/ja9015099

data_4104388
_publ_contact_author_address
;
Department of Chemistry
University of Houston
Houston, Texas
77204-5003
USA
;
_publ_contact_author_email       psh@uh.edu
_publ_contact_author_fax         1-713-743-0796
_publ_contact_author_name        'P. Shiv Halasyamani'
_publ_contact_author_phone       1-713-743-3278
_publ_section_title
;
 Polar or Nonpolar? A+ Cation Polarity Control in A2Ti(IO3)6 (A = Li, Na,
 K, Rb, Cs, Tl)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6865
_journal_page_last               6873
_journal_paper_doi               10.1021/ja9015099
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'Cs2 I6 O18 Ti'
_chemical_formula_weight         1363.12
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   11.6726(5)
_cell_length_b                   11.6726(5)
_cell_length_c                   11.6399(10)
_cell_measurement_temperature    296(2)
_cell_volume                     1373.46(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.933
_diffrn_measured_fraction_theta_max 0.933
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2869
_diffrn_reflns_theta_full        28.97
_diffrn_reflns_theta_max         28.97
_diffrn_reflns_theta_min         2.67
_exptl_absorpt_coefficient_mu    14.588
_exptl_absorpt_correction_T_max  0.3233
_exptl_absorpt_correction_T_min  0.1584
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_density_diffrn    4.944
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1782
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.736
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       0.00083(3)
_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   0.907
_refine_ls_matrix_type           full
_refine_ls_number_parameters     43
_refine_ls_number_reflns         758
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.907
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0164
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0056P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0274
_refine_ls_wR_factor_ref         0.0286
_reflns_number_gt                619
_reflns_number_total             758
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9015099_si_002_4.cif
_cod_data_source_block           Cs2Ti(IO3)6_R-3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Psi-scan' changed to
'psi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4104388