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_4104386
_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            'I6 K2 O18 Ti'
_chemical_formula_weight         1175.5
_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                   11.2703(6)
_cell_length_b                   11.2703(6)
_cell_length_c                   11.3514(11)
_cell_measurement_temperature    296(2)
_cell_volume                     1248.68(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.906
_diffrn_measured_fraction_theta_max 0.906
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0163
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            1456
_diffrn_reflns_theta_full        28.7
_diffrn_reflns_theta_max         28.7
_diffrn_reflns_theta_min         2.75
_exptl_absorpt_coefficient_mu    12.235
_exptl_absorpt_correction_T_max  0.8874
_exptl_absorpt_correction_T_min  0.7875
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_density_diffrn    4.69
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1566
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.827
_refine_diff_density_min         -1.785
_refine_diff_density_rms         0.199
_refine_ls_extinction_coef       0.00027(5)
_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   1.152
_refine_ls_matrix_type           full
_refine_ls_number_parameters     43
_refine_ls_number_reflns         656
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0223
_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^)+(0.0199P)^2^+14.8573P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0517
_refine_ls_wR_factor_ref         0.0529
_reflns_number_gt                579
_reflns_number_total             656
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9015099_si_002_2.cif
_cod_data_source_block           K2Ti(IO3)6_R-3
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4104386