YCu~3~Al~2~, an example of an <i>AB</i>~5~ structure type
Karim, Kadir; Tetsuo, Sakai; Itsuki, Uehara; Lars, Eriksson; Acta Crystallographica Section C 57 (2001) 999–1000; doi:10.1107/S0108270101010009

data_2012183
_publ_section_title
;
 YCu~3~Al~2~, an example of an <i>AB</i>~5~ structure type
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              999
_journal_page_last               1000
_journal_paper_doi               10.1107/S0108270101010009
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'Y Cu3 Al2'
_chemical_formula_moiety         'Al2.04 Cu2.96 Y'
_chemical_formula_sum            'Al2.04 Cu2.96 Y'
_chemical_formula_weight         332.03
_chemical_name_systematic
;
Yttrium tricopper dialuminium
;
_space_group_IT_number           191
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6 2'
_symmetry_space_group_name_H-M   'P 6/m m m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   5.172(3)
_cell_length_b                   5.172(3)
_cell_length_c                   4.141(2)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      18
_cell_volume                     95.93(9)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1988)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1988)'
_computing_molecular_graphics    'DIAMOND (Bergerhoff, 1996)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .995
_diffrn_measured_fraction_theta_max .995
_diffrn_measurement_device_type  'Stoe AED2'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0986
_diffrn_reflns_av_sigmaI/netI    .0320
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2818
_diffrn_reflns_theta_full        44.89
_diffrn_reflns_theta_max         44.89
_diffrn_reflns_theta_min         4.55
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_time  120
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    31.377
_exptl_absorpt_correction_T_max  .152
_exptl_absorpt_correction_T_min  .062
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(XABS2; Parkin et al., 1995)'
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    5.747
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'metallic prism'
_exptl_crystal_F_000             151
_exptl_crystal_size_max          .285
_exptl_crystal_size_mid          .07
_exptl_crystal_size_min          .06
_refine_diff_density_max         1.858
_refine_diff_density_min         -2.214
_refine_ls_extinction_coef       .167(16)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.376
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     10
_refine_ls_number_reflns         196
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.376
_refine_ls_R_factor_all          .0218
_refine_ls_R_factor_gt           .0206
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0200P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0552
_reflns_number_gt                182
_reflns_number_total             196
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br1341.cif
_cod_data_source_block           I
_cod_database_code               2012183
_cod_database_fobs_code          2012183