LaTe~1.9~: a tenfold superstructure of the ZrSSi type
Poddig, Hagen; Doert, Thomas; Acta Crystallographica Section E 78 (2022) –; doi:10.1107/S2056989022004844

data_2244091
_publ_section_title
;
 LaTe~1.9~: a tenfold superstructure of the ZrSSi type
;
_journal_coeditor_code           WM5644
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2056989022004844
_journal_volume                  78
_journal_year                    2022
_chemical_formula_sum            'La Te1.9'
_chemical_formula_weight         381.35
_chemical_name_systematic        'Lanthanum telluride (1/1.9)'
_space_group_crystal_system      tetragonal
_space_group_IT_number           86
_space_group_name_Hall           '-P 4bc'
_space_group_name_H-M_alt        'P 42/n :2'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            20
_cell_length_a                   10.1072(3)
_cell_length_b                   10.1072(3)
_cell_length_c                   18.2874(6)
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      46.41
_cell_measurement_theta_min      3.62
_cell_volume                     1868.16(10)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX2 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2018)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7850
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         45.320
_diffrn_reflns_theta_min         2.850
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    25.698
_exptl_absorpt_correction_T_max  0.748927
_exptl_absorpt_correction_T_min  0.398520
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>TWINABS</i>; Bruker, 2012)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.779
_exptl_crystal_description       Block
_exptl_crystal_F_000             3116
_exptl_crystal_size_max          0.106
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.044
_refine_diff_density_max         2.015
_refine_diff_density_min         -3.083
_refine_ls_extinction_coef       0.001129(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2016/6 (Sheldrick 2015b)
;
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     69
_refine_ls_number_reflns         7850
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0271
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0122P)^2^+6.7117P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0564
_refine_ls_wR_factor_ref         0.0606
_reflns_number_gt                5970
_reflns_number_total             7850
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm5644sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1868.16(13)
_cod_original_sg_symbol_H-M      'P 42/n'
_cod_original_formula_sum        'La Te1.90'
_cod_database_code               2244091
_shelx_hkl_checksum              70106
_shelx_res_checksum              11652
_cod_database_fobs_code 2244091