Au10Mo4Zn89: A Fully Ordered Complex Intermetallic Compound Analyzed by TOPOS
Partha Pratim Jana; Arina A. Pankova; Sven Lidin; Inorganic Chemistry 52 (2013) 11110–11117; doi:10.1021/ic4013312

data_4336184
_publ_contact_author_address
;
CAS Chemical Centre
P O B 124
221 00 Lund
Sweden
;
_publ_contact_author_email       Partha.Jana@chem.lu.se
_publ_contact_author_name        'Patha Pratim Jana'
_publ_section_title
;
 Au10Mo4Zn89: A Fully Ordered Complex Intermetallic Compound Analyzed by
 TOPOS
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11110
_journal_page_last               11117
_journal_paper_doi               10.1021/ic4013312
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'Au10 Mo4 Zn89'
_chemical_formula_weight         8172.2
_space_group_IT_number           216
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      216
_symmetry_space_group_name_Hall  'F -4 2 3'
_symmetry_space_group_name_H-M   'F -4 3 m'
_audit_creation_method           'Jana2006 Version : 06/04/2013'
_audit_update_record
;
2013-05-13 # Formatted by publCIF
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.5878(8)
_cell_length_b                   18.5878(8)
_cell_length_c                   18.5878(8)
_cell_measurement_reflns_used    823
_cell_measurement_temperature    293
_cell_measurement_theta_max      29.13
_cell_measurement_theta_min      3.09
_cell_volume                     6422.2(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 16.1367
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.9
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) x-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            3403
_diffrn_reflns_theta_full        27.62
_diffrn_reflns_theta_max         29.19
_diffrn_reflns_theta_min         3.1
_exptl_absorpt_coefficient_mu    55.965
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.154
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'silvery with metallic luster'
_exptl_crystal_density_diffrn    8.4494
_exptl_crystal_description       Irregular
_exptl_crystal_F_000             14512
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.31
_refine_diff_density_min         -2.61
_refine_ls_abs_structure_details '  217 of Friedel pairs used in the refinement'
_refine_ls_extinction_coef       100(18)
_refine_ls_extinction_method
'B-C type 1 gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.12
_refine_ls_goodness_of_fit_ref   1.08
_refine_ls_number_constraints    0
_refine_ls_number_parameters     63
_refine_ls_number_reflns         665
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0328
_refine_ls_shift/su_max          0.0414
_refine_ls_shift/su_mean         0.0027
_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          0.0598
_refine_ls_wR_factor_ref         0.0654
_reflns_number_gt                535
_reflns_number_total             665
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ic4013312_si_001_1.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_atom_site_site_symmetry_mutiplicity' was replaced with
'_atom_site_site_symmetry_multiplicity' as specified in the
replacement file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_sg_symbol_Hall     'F -4;2;3'
_cod_database_code               4336184
_cod_database_fobs_code          4336184