Network Formation by Condensed Tetrahedral [Au3Al] Units in Na2Au3Al: Crystal and Electronic Structure, Spectroscopic Investigations, and Physical Properties of an Ordered Ternary Auride.
Stegemann, Frank; Benndorf, Christopher; Zhang, Yuemei; Bartsch, Manfred; Zacharias, Helmut; Fokwa, Boniface P. T.; Eckert, Hellmut; Janka, Oliver; Inorganic chemistry 56 (2017) 1919–1931; doi:10.1021/acs.inorgchem.6b02480

data_4345081
_publ_section_title
;
 Network Formation by Condensed Tetrahedral [Au3Al] Units in Na2Au3Al:
 Crystal and Electronic Structure, Spectroscopic Investigations, and
 Physical Properties of an Ordered Ternary Auride.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1919
_journal_page_last               1931
_journal_paper_doi               10.1021/acs.inorgchem.6b02480
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'Al1.54 Au2.46 Na2'
_chemical_formula_weight         571.2
_chemical_name_systematic        ' ?'
_space_group_IT_number           213
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      213
_symmetry_space_group_name_Hall  'P 4bd 2ab 3'
_symmetry_space_group_name_H-M   'P 41 3 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.7133(3)
_cell_length_b                   7.7133(3)
_cell_length_c                   7.7133(3)
_cell_measurement_reflns_used    19194
_cell_measurement_temperature    293
_cell_measurement_theta_max      33.6
_cell_measurement_theta_min      3.73
_cell_volume                     458.90(3)
_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  0.074
_diffrn_reflns_av_unetI/netI     0.0041
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            19641
_diffrn_reflns_theta_full        33.3
_diffrn_reflns_theta_max         33.3
_diffrn_reflns_theta_min         3.74
_exptl_absorpt_coefficient_mu    78.775
_exptl_absorpt_correction_T_max  0.039
_exptl_absorpt_correction_T_min  0.002
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   Jana2006
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    8.2802
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.73
_refine_diff_density_min         -1.93
_refine_ls_abs_structure_details
'  90 of Friedel pairs used in the refinement'
_refine_ls_abs_structure_Flack   0.14(4)
_refine_ls_extinction_coef       80(17)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.94
_refine_ls_goodness_of_fit_ref   1.92
_refine_ls_number_constraints    5
_refine_ls_number_parameters     14
_refine_ls_number_reflns         304
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0224
_refine_ls_R_factor_gt           0.0218
_refine_ls_shift/su_max          0.0002
_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          0.0460
_refine_ls_wR_factor_ref         0.0462
_reflns_number_gt                297
_reflns_number_total             304
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ic6b02480_si_007.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/ACS/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/ACS/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 4345080--4345081.cif.
;
_cod_original_sg_symbol_Hall     'P 4bd;2ab;3'
_cod_database_code               4345081