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_4341954
_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            'K O6 Te2 Y'
_chemical_formula_weight         479.21
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m 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            4
_cell_length_a                   13.563(10)
_cell_length_b                   5.9911(10)
_cell_length_c                   8.5601(10)
_cell_measurement_temperature    298(2)
_cell_volume                     695.6(5)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(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_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0788
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            14255
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.295
_diffrn_reflns_theta_min         2.814
_exptl_absorpt_coefficient_mu    17.174
_exptl_absorpt_correction_T_max  0.77
_exptl_absorpt_correction_T_min  0.60
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 SADABS(Blessing, 1995) 
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    4.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rod
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.041
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.015
_refine_diff_density_max         0.704
_refine_diff_density_min         -0.98
_refine_diff_density_rms         0.21
_refine_ls_extinction_coef       0.00121(12)
_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   0.936
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         940
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.936
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0233
_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^)+(0.0214P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0461
_refine_ls_wR_factor_ref         0.0483
_reflns_number_gt                754
_reflns_number_total             940
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic502724n_si_002.cif
_cod_data_source_block           KYTe2O6
_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.
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_cod_database_code               4341954