C-type Yb2Te3O9
Höss, Patrick; Chou, Sheng-Chun; Russ, Philip L.; Locke, Ralf J. C.; Schleid, Thomas; IUCrData 9 (2024) x240888–; doi:10.1107/S2414314624008885

data_1572656
_publ_section_title
;
 C-type Yb2Te3O9
;
_journal_coeditor_code           WM4219
_journal_issue                   9
_journal_name_full               IUCrData
_journal_page_first              x240888
_journal_paper_doi               10.1107/S2414314624008885
_journal_volume                  9
_journal_year                    2024
_chemical_formula_iupac          'O9 Te3 Yb2'
_chemical_formula_sum            'O9 Te3 Yb2'
_chemical_formula_weight         872.88
_chemical_name_systematic
;
Diytterbium enneaoxidotritellurate(IV)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                110.068(3)
_cell_angle_beta                 90.497(3)
_cell_angle_gamma                100.082(3)
_cell_formula_units_Z            6
_cell_length_a                   6.9208(4)
_cell_length_b                   13.2576(8)
_cell_length_c                   14.5513(9)
_cell_measurement_reflns_used    5334
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      0.4
_cell_volume                     1231.29(13)
_computing_cell_refinement
;
DENZO/SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
COLLECT (Nonius, 1998)
;
_computing_data_reduction
;
DENZO/SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2005)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015)
;
_computing_structure_solution    'coordinates taken from an isotypic compound'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       'four-circle, CCD-detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0986
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            43221
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         28.301
_diffrn_reflns_theta_min         1.494
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    33.123
_exptl_absorpt_correction_T_max  0.1285
_exptl_absorpt_correction_T_min  0.1074
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
[X-SHAPE (Stoe, 2020) based on HABITUS (Herrendorf, 1995)]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    7.063
_exptl_crystal_description       bar
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.046
_refine_diff_density_min         -2.149
_refine_ls_extinction_coef       0.00102(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         6120
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0222P)^2^+9.0186P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0618
_refine_ls_wR_factor_ref         0.0651
_reflns_number_gt                5334
_reflns_number_total             6120
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm4219.cif
_cod_data_source_block           I
_cod_database_code               1572656
_shelx_hkl_checksum              40960
_shelx_res_checksum              66453