Structure of ν-Al~80.61~Cr~10.71~Fe~8.68~, a giant hexagonal approximant of a quasicrystal determined by a combination of electron microscopy and X-ray diffraction
Mo, Z.M.; Zhou, H.Y.; Kuo, K.H.; Acta Crystallographica Section B 56 (2000) 392–401; doi:10.1107/S0108768199015761

data_2102086
_publ_section_title
;
 Structure of \n-Al~80.61~Cr~10.71~Fe~8.68~, a giant hexagonal
 approximant of a quasicrystal determined by a combination of electron
 microscopy and X-ray diffraction
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              392
_journal_page_last               401
_journal_paper_doi               10.1107/S0108768199015761
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'Al477.44 Cr63.42 Fe51.42'
_chemical_formula_weight         19051.3
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_type_scat_source           IntTabIV
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_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   40.68(7)
_cell_length_b                   40.68(7)
_cell_length_c                   12.5460(10)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.5
_cell_measurement_theta_min      9
_cell_volume                     17980(4)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control Software'
_computing_data_collection       'Rigaku/AFC Diffractometer Control Software'
_computing_data_reduction        TEXSAN
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.441
_diffrn_measured_fraction_theta_max 0.441
_diffrn_measurement_device_type  'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0861
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       0
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_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.53
_diffrn_standards_decay_%        0.6
_diffrn_standards_interval_count 500
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.032
_exptl_absorpt_correction_T_max  0.593
_exptl_absorpt_correction_T_min  0.481
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    3.518
_exptl_crystal_description       needle
_exptl_crystal_F_000             18433
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.12
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_refine_diff_density_min         -1.303
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_refine_ls_R_factor_all          0.1250
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0778P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2068
_reflns_number_gt                3854
_reflns_number_total             12273
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            zh0020.cif
_cod_data_source_block           word
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0778P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0778P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        17983(8)
_cod_database_code               2102086