Uranium and aluminium order‒disorder in U~1{-~<i>x</i>}Pt~2~Al~7{-~6<i>x</i>} [<i>x</i> = 0.33(1)]
Bobev, Svilen; Bauer, Eric D.; Sarrao, John L.; Acta Crystallographica Section E 62 (2006) i77–i79; doi:10.1107/S1600536806007288

data_2208600
_publ_section_title
;
 Uranium and aluminium order--disorder in
 U~1{-~<i>x</i>}Pt~2~Al~7{-~6<i>x</i>} [<i>x</i> = 0.33(1)]
;
_journal_coeditor_code           HB2014
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i77
_journal_page_last               i79
_journal_paper_doi               10.1107/S1600536806007288
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'U0.67 Pt2 Al5'
_chemical_formula_moiety         'Al5 Pt2 U0.67'
_chemical_formula_sum            'Al5 Pt2 U0.67'
_chemical_formula_weight         684.56
_chemical_name_systematic
;
uranium diplatinum pentaaluminium
;
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   4.2929(8)
_cell_length_b                   4.2929(8)
_cell_length_c                   16.276(6)
_cell_measurement_reflns_used    2248
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.06
_cell_measurement_theta_min      2.50
_cell_volume                     259.76(12)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XP in SHELXTL'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXTL (Sheldrick, 2001)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
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_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            2248
_diffrn_reflns_theta_full        28.06
_diffrn_reflns_theta_max         28.06
_diffrn_reflns_theta_min         2.50
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    75.257
_exptl_absorpt_correction_T_max  0.105
_exptl_absorpt_correction_T_min  0.047
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    8.752
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             565
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.035
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_refine_diff_density_max         1.000
_refine_diff_density_min         -1.497
_refine_ls_extinction_coef       0.0038(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
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_refine_ls_number_reflns         154
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0199
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0195P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0383
_refine_ls_wR_factor_ref         0.0392
_reflns_number_gt                135
_reflns_number_total             154
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2014.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        259.77(12)
_cod_database_code               2208600
_cod_database_fobs_code          2208600