#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/29/8102943.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_8102943
loop_
_publ_author_name
'Richter, K. W.'
'Prots, Yu.'
_publ_section_title
;
Crystal structures of cobalt aluminum silicide, Co~19+x~Al~43+y~Si~12-
y~ (x = -0.14, y = 0.14; x = 0.49, y = -0.49), the γ phase 
in the Co-Al-Si system
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              115
_journal_page_last               118
_journal_volume                  221
_journal_year                    2006
_chemical_formula_sum            'Al42.52 Co19.49 Si12.49'
_chemical_formula_weight         2646.01
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2006-05-23T12:00:00-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 123.630(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.025(2)
_cell_length_b                   19.173(2)
_cell_length_c                   12.8350(10)
_cell_measurement_temperature    293(2)
_cell_volume                     4103.1(8)
_computing_cell_refinement       'CSD (Akselrud, 1993)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295.15
_diffrn_detector_area_resol_mean 14.6199
_diffrn_measurement_details
;
scan:
    Number of images: 300
               Slice: 0.0000 - 180.0000
         Image width: 0.6000
            Exp time: 30.0000
       Rotation axis: Phi
               Omega: 0.0000
                 Chi: 0.0000
                 Phi: 0.0000
                 XTD: 40.2200
              2theta: -10.0000
scan:
    Number of images: 100
               Slice: -25.0000 - 35.0000
         Image width: 0.6000
            Exp time: 30.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: -90.0000
                 Phi: 5.0000
                 XTD: 40.2200
              2theta: -10.0000

;
_diffrn_measurement_device       'Rigaku AFC7'
_diffrn_measurement_method       oscillation
_diffrn_radiation_detector       'Mercury CCD'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12247
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         28.43
_diffrn_reflns_theta_min         1.92
_diffrn_source_current           40.0000
_diffrn_source_power             2.0000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    8.944
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7731
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            metallic
_exptl_crystal_density_diffrn    4.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             5014
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.055
_refine_diff_density_max         1.398
_refine_diff_density_min         -1.691
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         4169
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.062
_refine_ls_R_factor_gt           0.044
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0263P)²+22.4173P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.090
_refine_ls_wR_factor_ref         0.108
_reflns_number_gt                3083
_reflns_number_total             4169
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            409877.cff
_cod_data_source_block           AlCoSi_2a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        4103.1(7)
_cod_original_sg_symbol_H-M      C12/c1
_cod_database_code               8102943
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
_atom_site_disorder_assembly
Co1 Co 8 f 0.68296(5) 0.48020(4) 0.81336(8) 0.0140(2) Uani 1 d . . .
Co2 Co 8 f 0.56775(6) 0.29016(4) 0.54965(8) 0.0230(2) Uani 1 d . . .
Co3 Co 8 f 0.63697(5) 0.28174(4) 0.92703(7) 0.01028(19) Uani 1 d . . .
Co4 Co 8 f 0.07480(5) 0.59773(4) 0.04168(7) 0.0121(2) Uani 1 d . . .
Co5 Co 8 f 0.57707(5) 0.47522(4) 0.04709(7) 0.0149(2) Uani 1 d . . .
Co6 Co 8 f 0.31484(5) 0.28887(4) 0.17965(7) 0.0118(2) Uani 1 d . . .
Co7 Co 8 f 0.8321(3) 0.90524(13) 0.8864(4) 0.0118(4) Uani 0.963(5) d P . .
Co8 Co 4 e 0.5000 0.59961(5) 0.7500 0.0120(3) Uani 1 d S . .
Co9 Co 8 f 0.82040(5) 0.58956(4) 0.69881(8) 0.0110(2) Uani 1 d . . .
Co10 Co 8 f 0.61419(5) 0.09793(3) 0.40134(8) 0.00962(19) Uani 1 d . . .
Co11 Co 8 f 0.05583(18) 0.09512(12) 0.3181(3) 0.0122(10) Uani 0.280(3) d P . .
Si1 Si 4 e 0.5000 0.16562(10) 0.2500 0.0111(5) Uani 1 d S . .
Si2 Si 4 e 0.0000 0.46829(10) 0.7500 0.0110(5) Uani 1 d S . .
Si3 Si 8 f 0.24866(10) 0.28277(7) 0.58449(14) 0.0105(3) Uani 1 d . . .
Si4 Si 8 f 0.28163(10) 0.48196(8) 0.32655(15) 0.0122(3) Uani 1 d . . .
Si5 Si 8 f 0.77989(11) 0.39720(8) 0.83334(16) 0.0145(4) Uani 1 d . . .
Si6 Si 8 f 0.47433(11) 0.59385(8) 0.53363(17) 0.0147(4) Uani 1 d . . .
Si7 Si 8 f 0.74806(14) 0.90657(12) 0.9616(2) 0.0371(7) Uani 0.963(5) d P . .
Al1 Al 8 f 0.96998(11) 0.58864(8) 0.82431(16) 0.0117(4) Uani 1 d . . .
Al2 Al 8 f 0.37561(11) 0.16805(8) 0.26297(16) 0.0127(4) Uani 1 d . . .
Al3 Al 8 f 0.12855(12) 0.28731(8) 0.23608(16) 0.0127(4) Uani 1 d . . .
Al4 Al 8 f 0.87878(11) 0.47340(8) 0.76914(16) 0.0126(4) Uani 1 d . . .
Al5 Al 8 f 0.46556(11) 0.28635(8) 0.32046(16) 0.0104(4) Uani 1 d . . .
Al6 Al 8 f 0.71761(11) 0.28695(8) 0.67567(17) 0.0112(4) Uani 1 d . . .
Al7 Al 8 f 0.83(2) 0.909(12) 0.88(3) 0.0371(7) Uani 0.037(5) d P . .
Al8 Al 8 f 0.54646(12) 0.16884(9) 0.47830(17) 0.0184(4) Uani 1 d . . .
Al9 Al 8 f 0.37254(11) 0.40291(8) 0.25963(16) 0.0098(4) Uani 1 d . . .
Al10 Al 8 f 0.61646(11) 0.66553(9) 0.91935(16) 0.0124(4) Uani 1 d . . .
Al11 Al 8 f 0.46626(11) 0.48505(9) 0.82169(16) 0.0131(4) Uani 1 d . . .
Al12 Al 8 f 0.11913(12) 0.35124(9) 0.40971(17) 0.0157(4) Uani 1 d . . .
Al13 Al 8 f 0.21033(12) 0.10305(8) 0.48218(17) 0.0144(4) Uani 1 d . . .
Al14 Al 8 f 0.38036(11) 0.47867(8) 0.08215(16) 0.0126(4) Uani 1 d . . .
Al15 Al 8 f 0.81619(15) 0.71222(9) 0.02478(18) 0.0286(5) Uani 1 d . . .
Al16 Al 8 f 0.17160(14) 0.48087(9) 0.47555(18) 0.0252(5) Uani 1 d . . .
Al17 Al 8 f 0.54803(12) 0.03129(9) 0.48240(18) 0.0178(4) Uani 1 d . . .
Al18 Al 4 e 0.5000 0.27291(14) 0.7500 0.0217(6) Uani 1 d S . .
Al19 Al 8 f 0.20656(11) 0.17792(8) 0.65549(16) 0.0133(4) Uani 1 d . . .
Al20 Al 8 f 0.20439(12) 0.39762(9) 0.13197(18) 0.0189(4) Uani 1 d . . .
Al21 Al 8 f 0.55931(13) 0.23098(10) 0.00184(19) 0.0252(5) Uani 1 d . . .
Al22 Al 8 f 0.11274(12) 0.14053(9) 0.23872(18) 0.0222(5) Uani 1 d . . .
Al23 Al 8 f 0.0563(3) 0.1273(2) 0.4302(5) 0.0317(11) Uani 0.720(3) d P . .
Si23 Si 8 f 0.0523(7) 0.1473(5) 0.4678(10) 0.019(2) Uani 0.280(3) d P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
