Hexagonal Yb~6~Cr~4+<i>x~</i>Al~43{-~<i>x</i>} (<i>x</i> = 1.76) with a new structure type
Yanson, T.I.; Manyako, M.B.; Bodak, O.I.; Zarechnyuk, O.S.; Gladyshevskii, R.E.; Cerny, R.; Yvon, K.; Acta Crystallographica Section C 50 (1994) 1529–1531; doi:10.1107/S010827019400377X

data_2010099
_publ_section_title
;
 Hexagonal Yb~6~Cr~4+<i>x~</i>Al~43{-~<i>x</i>} (<i>x</i> = 1.76) with
 a new structure type
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1529
_journal_page_last               1531
_journal_paper_doi               10.1107/S010827019400377X
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'Al41.24 Cr5.76 Yb6'
_chemical_formula_weight         2450.45
_space_group_IT_number           193
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2'
_symmetry_space_group_name_H-M   'P 63/m c m'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   10.8670(10)
_cell_length_b                   10.8670(10)
_cell_length_c                   17.554(2)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    293
_cell_measurement_theta_max      17
_cell_measurement_theta_min      7.5
_cell_volume                     1795.3(3)
_diffrn_measurement_device       'Philips PW1100'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.085
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3620
_diffrn_reflns_theta_max         29.84
_diffrn_standards_decay_%        '1.5, 1.6'
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    18.148
_exptl_absorpt_correction_T_max  0.551
_exptl_absorpt_correction_T_min  0.350
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            silverish
_exptl_crystal_density_diffrn    4.532
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.064
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.032
_refine_diff_density_max         7.1
_refine_diff_density_min         -5.0
_refine_ls_extinction_coef       'g = 0.06(2)'
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_obs   1.91
_refine_ls_number_parameters     53
_refine_ls_number_reflns         760
_refine_ls_R_factor_obs          0.053
_refine_ls_shift/esd_max         0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(|F|)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.036
_reflns_number_observed          760
_reflns_number_total             980
_reflns_observed_criterion       |F|>3\s(|F|)
_cod_data_source_file            du1079.cif
_cod_data_source_block           du1079_structure_1_of_1
_cod_depositor_comments
;
 Changing _atom_site_fract_y value for atom 'Al(5)' from '2x' to '.499(6)'. 
 For the changes the original paper with doi 10.1107/S010827019400377X was 
 consulted.

 Antanas Vaitkus
 2013-04-09

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(|F|)' 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^(|F|)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_Hall     '-P 6 2'
_cod_original_formula_sum        'Yb6 Cr5.76 Al41.24'
_cod_database_code               2010099