Cooperative Effects of Cation Size and Variable Coordination Modes of Te(4+) on the Frameworks of New Alkali Metal Indium Tellurites, NaIn(TeO3)2, KIn(TeO3)2, RbInTe3O8, and CsInTe3O8.
Bae, Su-Whan; Kim, Choong-Yeol; Lee, Dong Woo; Ok, Kang Min; Inorganic chemistry 53 (2014) 11328–11334; doi:10.1021/ic502108a

data_4341254
_publ_section_title
;
 Cooperative Effects of Cation Size and Variable Coordination Modes of
 Te(4+) on the Frameworks of New Alkali Metal Indium Tellurites,
 NaIn(TeO3)2, KIn(TeO3)2, RbInTe3O8, and CsInTe3O8.
;
_journal_issue                   20
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11328
_journal_page_last               11334
_journal_paper_doi               10.1021/ic502108a
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'In Na O6 Te2'
_chemical_formula_weight         489.01
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.67300(10)
_cell_length_b                   8.26500(10)
_cell_length_c                   13.5683(2)
_cell_measurement_temperature    298.0(2)
_cell_volume                     1196.89(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298.0(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0909
_diffrn_reflns_av_unetI/netI     0.045
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12525
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         3.46
_exptl_absorpt_coefficient_mu    13.542
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 SADABS(Blessing, 1995) 
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    5.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.043
_exptl_crystal_size_mid          0.027
_exptl_crystal_size_min          0.012
_refine_diff_density_max         1.688
_refine_diff_density_min         -1.333
_refine_diff_density_rms         0.301
_refine_ls_extinction_coef       0.00101(8)
_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   0.939
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1482
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.939
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0253
_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^)+(0.0248P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0533
_refine_ls_wR_factor_ref         0.0552
_reflns_number_gt                1234
_reflns_number_total             1482
_reflns_threshold_expression     >2s\(I)
_cod_data_source_file            ic502108a_si_002.cif
_cod_data_source_block           NaIn(TeO3)2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'EMPIRICAL'
changed to 'empirical' according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 4341254--4341257.cif.
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_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               4341254