Re-Refinement of α-(AlMnSi)
Sugiyama, Kazumasa; Kaji, Nobutaka; Hiraga, Kenji; Acta Crystallographica Section C 54 (1998) 445–447; doi:10.1107/S0108270197015989

data_2007194
_publ_section_title
;
 Re-Refinement of \a-(AlMnSi)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              445
_journal_page_last               447
_journal_paper_doi               10.1107/S0108270197015989
_journal_volume                  54
_journal_year                    1998
_chemical_formula_analytical     'Al4 Mn1.01 Si0.74'
_chemical_formula_structural     'Al4.01 Mn1 Si0.74'
_chemical_formula_sum            'Al4 Mn1.01 Si0.74'
_chemical_formula_weight         184.197
_chemical_name_common            \a-(AlMnSi)
_chemical_name_systematic
;
 \a-(AlMnSi)
;
_space_group_IT_number           200
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2 2 3'
_symmetry_space_group_name_H-M   'P m -3'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            24
_cell_length_a                   12.6430(10)
_cell_length_b                   12.6430(10)
_cell_length_c                   12.6430(10)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      19.16
_cell_measurement_theta_min      16.31
_cell_volume                     2020.9(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1988)
;
_computing_molecular_graphics    'ATOMS (Dowty, 1991)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_diffrn_ambient_temperature      297(2)
_diffrn_measurement_device       'Rigaku AFC-6S'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'nomal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.049
_diffrn_reflns_av_sigmaI/netI    0.0503
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4955
_diffrn_reflns_theta_max         34.98
_diffrn_reflns_theta_min         1.61
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.983
_exptl_absorpt_correction_T_max  0.429
_exptl_absorpt_correction_T_min  0.357
_exptl_absorpt_correction_type   '\y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            'metallic grey'
_exptl_crystal_density_diffrn    3.632
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2102.6
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.106
_refine_diff_density_min         -1.223
_refine_ls_extinction_coef       0.00208(11)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   0.959
_refine_ls_goodness_of_fit_obs   1.090
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_reflns         1472
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.935
_refine_ls_restrained_S_obs      1.090
_refine_ls_R_factor_all          0.066
_refine_ls_R_factor_obs          .031
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.062
_refine_ls_wR_factor_obs         .057
_reflns_number_observed          1048
_reflns_number_total             1659
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            oh1107.cif
_cod_data_source_block           ams
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^2^)]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2007194
_cod_database_fobs_code          2007194