Distorted Te nets in the modulated crystal structures of <i>RE</i>Te~1.94(1)~ (<i>RE</i> = La, Pr, Nd)
Poddig, Hagen; Doert, Thomas; Acta Crystallographica Section B 76 (2020) –; doi:10.1107/S2052520620013797

data_2108701
_publ_section_title
;
 Distorted Te nets in the modulated crystal structures of
 <i>RE</i>Te~1.94(1)~ (<i>RE</i> = La, Pr, Nd)
;
_journal_coeditor_code           DK5100SUP1
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520620013797
_journal_volume                  76
_journal_year                    2020
_chemical_formula_sum            'Pr Te1.942'
_chemical_formula_weight         389.09
_chemical_name_systematic        'Praseodymium telluride (1/1.942)'
_space_group_crystal_system      tetragonal
_space_group_IT_number           129
_space_group_name_Hall           'P 4ab 2ab -1ab'
_space_group_name_H-M_alt        'P 4/n m m :1'
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.4535(5)
_cell_length_b                   4.4535(5)
_cell_length_c                   9.047(1)
_cell_measurement_reflns_used    10769
_cell_measurement_temperature    296(1)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.88
_cell_volume                     179.44(3)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_publication_material
'DIAMOND v. 4.5.2 (Brandenburg, Germany, 2018)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(1)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'IPDS II, Stoe'
_diffrn_measurement_method       'rotation method'
_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  0.0371
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1851
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.472
_diffrn_reflns_theta_min         2.251
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_exptl_absorpt_coefficient_mu    28.787
_exptl_absorpt_correction_T_max  0.4638
_exptl_absorpt_correction_T_min  0.0295
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'STOE X-RED32, v. 1.53'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.202
_exptl_crystal_description       plate
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.1043
_exptl_crystal_size_mid          0.0522
_exptl_crystal_size_min          0.0131
_refine_diff_density_max         1.171
_refine_diff_density_min         -2.608
_refine_diff_density_rms         0.562
_refine_ls_extinction_coef       0.081(6)
_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 2016)'
_refine_ls_number_constraints    0
_refine_ls_number_parameters     11
_refine_ls_number_reflns         152
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.284
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0292
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0238P)^2^+2.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0564
_refine_ls_wR_factor_ref         0.0564
_reflns_number_gt                152
_reflns_number_total             152
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dk5100sup1.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        179.43(5)
_cod_original_sg_symbol_H-M      'P 4/n m m:1'
_cod_database_code               2108701
_shelx_res_checksum              74288
_shelx_hkl_checksum              54572
_cod_database_fobs_code 2108701