Crystal structure of europium dichromium icosaaluminum, EuCr2Al20
Koldemir, Aylin; Klenner, Steffen; Pöttgen, Rainer; Zeitschrift für Kristallographie - New Crystal Structures 238 (2023) 507–509; doi:10.1515/ncrs-2023-0054

data_8107480
_publ_section_title
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 Crystal structure of europium dichromium icosaaluminum, EuCr2Al20
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              507
_journal_page_last               509
_journal_paper_doi               10.1515/ncrs-2023-0054
_journal_volume                  238
_journal_year                    2023
_chemical_absolute_configuration .
_chemical_formula_sum            'Al20 Cr2 Eu0.938'
_chemical_formula_weight         786.2
_space_group_IT_number           227
_space_group_name_Hall           '-F 4vw 2vw 3'
_space_group_name_H-M_alt        'F d -3 m :2'
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      227
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.5245(7)
_cell_length_b                   14.5245(7)
_cell_length_c                   14.5245(7)
_cell_measurement_temperature    293
_cell_volume                     3064.1(3)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'IPDS Stoe'
_diffrn_measurement_method       '??integration method??'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1188
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16086
_diffrn_reflns_theta_full        33.43
_diffrn_reflns_theta_max         33.43
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    6.314
_exptl_crystal_density_diffrn    3.4084
_exptl_crystal_F_000             2937
_refine_diff_density_max         1.56
_refine_diff_density_min         -1.16
_refine_ls_extinction_coef       630(160)
_refine_ls_extinction_method
'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.09
_refine_ls_goodness_of_fit_ref   1.13
_refine_ls_number_constraints    0
_refine_ls_number_parameters     18
_refine_ls_number_reflns         325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0172
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0351
_refine_ls_wR_factor_ref         0.0402
_reflns_number_gt                267
_reflns_number_total             325
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            suppl_j_ncrs-2023-0054_suppl.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the built-in table derived from the CIF
Core dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_sg_symbol_Hall     '-F 4abvw;2abvw;3'
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_database_code               8107480