A New Hexagonal κ Phase of Al‒Cr‒Ni
Sato, A.; Yamamoto, A.; Li, X. Z.; Hiraga, K.; Haibach, T.; Steurer, W.; Acta Crystallographica Section C 53 (1997) 1531–1533; doi:10.1107/S0108270197003430

data_2006645
_publ_section_title
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 A New Hexagonal \k Phase of Al--Cr--Ni
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_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1531
_journal_page_last               1533
_journal_paper_doi               10.1107/S0108270197003430
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'Al14.4 Cr3.4 Ni1.1'
_chemical_formula_weight         629.9
_space_group_IT_number           173
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            12
_cell_length_a                   17.674(3)
_cell_length_b                   17.674(3)
_cell_length_c                   12.516(3)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      20.5
_cell_volume                     3385.8(11)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1993)'
_computing_data_reduction        'ABSORP (Yamamoto, 1992a)'
_computing_molecular_graphics    'PRJAP (Yamamoto, 1992c)'
_computing_structure_refinement  'modified version of REMOS92'
_computing_structure_solution
'direct methods (SIR92; Altomare et al., 1994)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8649
_diffrn_reflns_theta_max         28.44
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.99
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.248
_exptl_absorpt_correction_type   'integration from crystal shape'
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    3.71
_exptl_crystal_description       tablet
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         4.3
_refine_diff_density_min         -1.3
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.5
_refine_ls_number_parameters     175
_refine_ls_number_reflns         2452
_refine_ls_R_factor_obs          .052
_refine_ls_shift/esd_max         0.005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s(F)^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .057
_reflns_number_observed          2452
_reflns_number_total             3389
_reflns_observed_criterion       >3\s(F)
_cod_data_source_file            br1150.cif
_cod_data_source_block           ALCRNI
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s(F)^2^' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s(F)^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        3385.83
_cod_database_code               2006645