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_4104385
_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_absolute_configuration unk
_chemical_formula_sum            'I6 Na2 O18 Ti'
_chemical_formula_weight         1143.28
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           173
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_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            1
_cell_length_a                   9.649(3)
_cell_length_b                   9.649(3)
_cell_length_c                   5.198(3)
_cell_measurement_temperature    296(2)
_cell_volume                     419.1(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_unetI/netI     0.0525
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            3681
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    11.705
_exptl_absorpt_correction_T_max  0.8919
_exptl_absorpt_correction_T_min  0.5922
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_density_diffrn    4.53
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             506
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.979
_refine_diff_density_min         -2.243
_refine_diff_density_rms         0.238
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.08(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_reflns         645
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0354
_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^)+(0.0168P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0553
_refine_ls_wR_factor_ref         0.0581
_reflns_number_gt                535
_reflns_number_total             645
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9015099_si_002_1.cif
_cod_data_source_block           Na2Ti(iO3)6_P63
_cod_database_code               4104385