Structure solution of the Al~69.2~Cu~20~Cr~10.8~ {πhi} phase
Samuha, Shmuel; Tamari, Rimon; Grushko, Benjamin; Meshi, Louisa; Journal of Applied Crystallography 55 (2022) 74–79; doi:10.1107/S1600576721011961

data_2300689
_publ_section_title
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 Structure solution of the Al~69.2~Cu~20~Cr~10.8~ {\phi} phase
;
_journal_coeditor_code           TU5013SUP1
_journal_issue                   1
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              74
_journal_page_last               79
_journal_paper_doi               10.1107/S1600576721011961
_journal_volume                  55
_journal_year                    2022
_chemical_formula_analytical     Al63.643Cu18.381Cr10
_chemical_formula_moiety         'Al63.64 Cr10 Cu18.38'
_chemical_formula_sum            'Al63.643 Cr10 Cu18.381'
_chemical_formula_weight         3405.19
_space_group_IT_number           173
_space_group_name_Hall           'P 6c'
_space_group_name_H-M_alt        'P 63'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.000
_cell_formula_units_Z            1
_cell_length_a                   10.9995(10)
_cell_length_b                   10.9995(10)
_cell_length_c                   12.698(1)
_cell_measurement_temperature    298
_cell_volume                     1330.5(2)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  Rigaku
_diffrn_measurement_method       BraggBrentano
_diffrn_radiation_monochromator  C
_diffrn_radiation_type           'X-ray Cu K\a'
_diffrn_source                   'X-ray tube'
_diffrn_source_target            Cu
_exptl_crystal_density_diffrn    4.250
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.020000
_pd_meas_2theta_range_max        100.00000
_pd_meas_2theta_range_min        5.00000
_pd_meas_number_of_points        4751
_pd_meas_scan_method             step
_pd_prep_temperature             298
_pd_proc_2theta_range_inc        0.020000
_pd_proc_2theta_range_max        99.9984
_pd_proc_2theta_range_min        4.9984
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        2.6144
_pd_proc_ls_prof_wR_expected     1.5980
_pd_proc_ls_prof_wR_factor       3.4549
_pd_proc_wavelength              1.540560
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     74
_refine_ls_number_reflns         1048
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            6.6258
_cod_data_source_file            tu5013sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Hexagonal' was changed to
'hexagonal' 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 

 Adding full bibliography for 2300689.cif.
;
_cod_original_cell_volume        1330.5(3)
_cod_original_formula_sum        'Cr10 Cu18.381 Al63.643'
_cod_database_code               2300689
_cod_database_fobs_code          2300689
_pd_proc_ls_prof_cr_factor       14.4346
_pd_proc_ls_prof_cwr_factor      11.6051
_pd_proc_ls_prof_cwr_expected    5.3614
_pd_proc_ls_prof_chi2            4.6742
_pd_proc_ls_prof_echi2           4.6742