Composition-Structure Relationships in Polar Intermetallics: Experimental and Theoretical Studies of LaNi1+xAl6-x (x= 0.44)
Delphine Gout; Evan Benbow; Olivier Gourdon; Gordon J. Miller; Inorganic Chemistry 43 (2004) 4604–4609; doi:10.1021/ic0497331

data_4311363
_publ_section_title
;
 Composition-Structure Relationships in Polar Intermetallics: Experimental
 and Theoretical Studies of LaNi1+xAl6-x (x= 0.44)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4604
_journal_page_last               4609
_journal_paper_doi               10.1021/ic0497331
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'Al7 Ce Ni'
_chemical_formula_weight         387.7
_space_group_IT_number           123
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4 2'
_symmetry_space_group_name_H-M   'P 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   4.189(2)
_cell_length_b                   4.189(2)
_cell_length_c                   8.032(3)
_cell_volume                     140.94(11)
_diffrn_measurement_device_type  unknown
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    12.255
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    4.566
_exptl_crystal_F_000             170
_refine_diff_density_max         0.84
_refine_diff_density_min         -1.21
_refine_ls_extinction_coef       0.104(9)
_refine_ls_extinction_method     'B-C type 1 Lorentzian isotropic'
_refine_ls_goodness_of_fit_obs   2.75
_refine_ls_goodness_of_fit_ref   2.75
_refine_ls_number_parameters     14
_refine_ls_number_reflns         114
_refine_ls_R_factor_all          0.0197
_refine_ls_R_factor_gt           0.0197
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.000004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0511
_refine_ls_wR_factor_ref         0.0511
_reflns_limit_h_max              3
_reflns_limit_h_min              0
_reflns_limit_k_max              5
_reflns_limit_k_min              0
_reflns_limit_l_max              9
_reflns_limit_l_min              0
_reflns_number_observed          114
_reflns_number_total             114
_reflns_observed_criterion       1
_cod_data_source_file            ic0497331si20040226_110527.cif
_cod_data_source_block           LaNiAl
_cod_depositor_comments
;
The following automatic conversions were performed:
'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        140.94(5)
_cod_original_formula_sum        'Al7 Ce1 Ni1'
_cod_database_code               4311363