RE16AuxAl13-x with RE = La-Nd, Sm (x≤ 3.37): synthesis, crystal structure and physical properties of an intermetallic solid solution with barrelane analogue units.
Stegemann, Frank; Janka, Oliver; Dalton transactions (Cambridge, England : 2003) 45 (2016) 13863–13871; doi:10.1039/c6dt02649d

data_7040229
_publ_section_title
;
 RE16AuxAl13-x with RE = La-Nd, Sm (x&#x2264; 3.37): synthesis, crystal
 structure and physical properties of an intermetallic solid solution with
 barrelane analogue units.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13863
_journal_page_last               13871
_journal_paper_doi               10.1039/c6dt02649d
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'Al10.15 Au2.85 La16'
_chemical_formula_weight         3057.7
_chemical_name_systematic        ' ?'
_space_group_IT_number           189
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      189
_symmetry_space_group_name_Hall  'P -6 -2'
_symmetry_space_group_name_H-M   'P -6 2 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   9.0909(3)
_cell_length_b                   9.0909(3)
_cell_length_c                   11.1315(4)
_cell_measurement_temperature    293
_cell_volume                     796.71(5)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'IPDS Stoe'
_diffrn_measurement_method       '??integration method??'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1062
_diffrn_reflns_av_unetI/netI     0.0553
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            32688
_diffrn_reflns_theta_full        35.51
_diffrn_reflns_theta_max         35.51
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    34.235
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_correction_T_min  0.770
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   Jana2006
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    6.3731
_exptl_crystal_description       block
_exptl_crystal_F_000             1269
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.03
_refine_diff_density_min         -0.89
_refine_ls_abs_structure_details
'  585 of Friedel pairs used in the refinement'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_coef       48(12)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    0.98
_refine_ls_goodness_of_fit_ref   0.86
_refine_ls_number_constraints    13
_refine_ls_number_parameters     38
_refine_ls_number_reflns         1377
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0256
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0487
_refine_ls_wR_factor_ref         0.0513
_reflns_number_gt                978
_reflns_number_total             1377
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            c6dt02649d2.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7040228--7040229.cif.
;
_cod_original_sg_symbol_Hall     'P -6;-2'
_cod_database_code               7040229