Rich Structural Chemistry in New Alkali Metal Yttrium Tellurites: Three-Dimensional Frameworks of NaYTe4O10, KY(TeO3)2, RbY(TeO3)2, and a Novel Variant of Hexagonal Tungsten Bronze, CsYTe3O8.
Kim, Youngkwon; Lee, Dong Woo; Ok, Kang Min; Inorganic chemistry 54 (2015) 389–395; doi:10.1021/ic502724n

data_4341956
_publ_section_title
;
 Rich Structural Chemistry in New Alkali Metal Yttrium Tellurites:
 Three-Dimensional Frameworks of NaYTe4O10, KY(TeO3)2, RbY(TeO3)2, and a
 Novel Variant of Hexagonal Tungsten Bronze, CsYTe3O8.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              389
_journal_page_last               395
_journal_paper_doi               10.1021/ic502724n
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'Cs O8 Te3 Y'
_chemical_formula_weight         732.62
_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            6
_cell_length_a                   7.3766(10)
_cell_length_b                   7.3766(10)
_cell_length_c                   28.933(6)
_cell_measurement_temperature    298(2)
_cell_volume                     1363.4(4)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART Breeze'
_diffrn_measurement_method       CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1023
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            8961
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.388
_diffrn_reflns_theta_min         2.112
_exptl_absorpt_coefficient_mu    19.812
_exptl_absorpt_correction_T_max  0.70
_exptl_absorpt_correction_T_min  0.49
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 SADABS(Blessing, 1995) 
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    5.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Hexagonal Plate'
_exptl_crystal_F_000             1884
_exptl_crystal_size_max          0.037
_exptl_crystal_size_mid          0.034
_exptl_crystal_size_min          0.018
_refine_diff_density_max         2.333
_refine_diff_density_min         -1.626
_refine_diff_density_rms         0.383
_refine_ls_goodness_of_fit_ref   1.309
_refine_ls_matrix_type           full
_refine_ls_number_parameters     42
_refine_ls_number_reflns         760
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.309
_refine_ls_R_factor_all          0.051
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0271P)^2^+1.278P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1102
_reflns_number_gt                676
_reflns_number_total             760
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic502724n_si_002.cif
_cod_data_source_block           CsYTe3O8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_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 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 4341953--4341956.cif.
;
_cod_original_cell_volume        1363.4(5)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4341956