Cation Size Effect on the Framework Structures in a Series of New Alkali-Metal Indium Selenites, AIn(SeO3)2 (A = Na, K, Rb, and Cs)
Dong Woo Lee; Saet Byeol Kim; Kang Min Ok; Inorganic Chemistry 51 (2012) 8530–8537; doi:10.1021/ic301316r

data_4329968
_publ_contact_author_address
;
Department of Chemistry
Chung-Ang University
Seoul
156-756
Korea
;
_publ_contact_author_email       kmok@cau.ac.kr
_publ_contact_author_fax         82(2)8254736
_publ_contact_author_name        'Ok, Kang Min'
_publ_contact_author_phone       82(2)8205197
_publ_section_title
;
 Cation Size Effect on the Framework Structures in a Series of New
 Alkali-Metal Indium Selenites, AIn(SeO3)2 (A = Na, K, Rb, and Cs)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8530
_journal_page_last               8537
_journal_paper_doi               10.1021/ic301316r
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'Cs In O6 Se2'
_chemical_formula_weight         501.65
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :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                   5.62560(10)
_cell_length_b                   5.62560(10)
_cell_length_c                   19.3357(5)
_cell_measurement_temperature    200.0(2)
_cell_volume                     529.942(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200.0(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Bruker SMART BREEZE'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1008
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            3046
_diffrn_reflns_theta_full        28.18
_diffrn_reflns_theta_max         28.18
_diffrn_reflns_theta_min         3.16
_exptl_absorpt_coefficient_mu    18.695
_exptl_absorpt_correction_T_max  0.68
_exptl_absorpt_correction_T_min  0.24
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 SADABS(Blessing, 1995) 
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    4.716
_exptl_crystal_description       block
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.101
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.021
_refine_diff_density_max         3.266
_refine_diff_density_min         -1.985
_refine_diff_density_rms         0.387
_refine_ls_extinction_coef       0.0064(11)
_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   1.162
_refine_ls_matrix_type           full
_refine_ls_number_parameters     20
_refine_ls_number_reflns         197
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0706P)^2^+3.7998P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.095
_refine_ls_wR_factor_ref         0.095
_reflns_number_gt                197
_reflns_number_total             197
_reflns_threshold_expression     >2s\(I)
_cod_data_source_file            ic301316r_si_002_4.cif
_cod_data_source_block           CsIn(SeO3)2
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               4329968