#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/29/8102938.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_8102938
loop_
_publ_author_name
'Richter, K. W.'
'Prots, Yu.'
_publ_section_title
;
Crystal structure of cobalt aluminum silicide, Co~10+x~Al~23~Si~9-
2x~ (x = 0.14), the φ phase in the Co-Al-Si system
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              112
_journal_page_last               114
_journal_volume                  221
_journal_year                    2006
_chemical_formula_sum            'Al23 Co10.14 Si8.72'
_chemical_formula_weight         1462.7
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2006-03-30T10:04:24-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.852(3)
_cell_length_b                   23.055(5)
_cell_length_c                   7.340(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2344.1(10)
_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_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  0.035
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            31867
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         31.97
_diffrn_reflns_theta_min         2.91
_diffrn_source_current           40.0000
_diffrn_source_power             2.0000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    8.299
_exptl_absorpt_correction_T_max  0.6419
_exptl_absorpt_correction_T_min  0.5075
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            metallic
_exptl_crystal_density_diffrn    4.145
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2779
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.125
_refine_diff_density_max         1.655
_refine_diff_density_min         -1.395
_refine_ls_extinction_coef       0.00051(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         4064
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_gt           0.035
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0284P)²+11.9842P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.081
_reflns_number_gt                3822
_reflns_number_total             4064
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            409870.cff
_cod_data_source_block           KR_Co10Al23Si9
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Numerical' changed to 'numerical'
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        2343.9(10)
_cod_database_code               8102938
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -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 d 0.21540(3) 0.339414(17) 0.90223(6) 0.01073(9) Uani 1 d . . .
Co2 Co 8 d 0.43936(3) 0.424642(16) 0.57628(5) 0.00710(8) Uani 1 d . . .
Co3 Co 8 d 0.34412(3) 0.502218(17) 0.09220(5) 0.00981(9) Uani 1 d . . .
Co4 Co 8 d 0.48021(3) 0.664921(17) 0.89966(5) 0.01040(9) Uani 1 d . . .
Co5 Co 4 c 0.45277(4) 0.25 0.60913(8) 0.01119(11) Uani 1 d S . .
Co6 Co 4 c 0.29049(5) 0.25 0.38610(9) 0.00984(15) Uani 0.8599(19) d SP . .
Co7 Co 8 d 0.20825(19) 0.16069(11) 0.2775(4) 0.0039(7) Uani 0.1401(19) d P . .
Al1 Al 4 c 0.30536(9) 0.25 0.78069(19) 0.0117(2) Uani 1 d S . .
Al2 Al 8 d 0.43523(6) 0.41850(4) 0.22243(12) 0.00969(16) Uani 1 d . . .
Al3 Al 8 d 0.16311(7) 0.31377(4) 0.59400(12) 0.01341(18) Uani 1 d . . .
Al4 Al 4 c 0.12419(9) 0.25 0.88493(17) 0.0077(2) Uani 1 d S . .
Al5 Al 8 d 0.3278(11) 0.3516(7) 0.510(2) 0.028(3) Uani 0.1401(19) d P . .
Al6 Al 4 c 0.1258(9) 0.25 0.2987(17) 0.025(2) Uiso 0.1401(19) d SP . .
Al7 Al 8 d 0.17701(9) 0.18650(6) 0.23872(16) 0.0143(2) Uani 0.8599(19) d P . .
Al8 Al 8 d 0.10796(7) 0.41739(4) 0.79291(14) 0.01283(17) Uani 1 d . . .
Al9 Al 4 c 0.52413(11) 0.75 0.71603(19) 0.0093(3) Uani 0.8599(19) d SP . .
Al10 Al 8 d 0.43827(8) 0.34673(4) 0.80625(14) 0.0166(2) Uani 1 d . . .
Al11 Al 8 d 0.03932(9) 0.34114(4) 0.03067(15) 0.0192(2) Uani 1 d . . .
Al12 Al 8 d 0.34671(7) 0.31042(4) 0.10300(12) 0.01139(17) Uani 1 d . . .
Al13 Al 8 d 0.28980(7) 0.42942(5) 0.74857(16) 0.0215(2) Uani 1 d . . .
Al14 Al 8 d 0.29847(7) 0.47447(4) 0.40817(12) 0.01079(17) Uani 1 d . . .
Al15 Al 8 d 0.46580(7) 0.46920(4) 0.87300(13) 0.01353(18) Uani 1 d . . .
Si1 Si 8 d 0.38004(6) 0.57974(4) 0.88920(12) 0.01155(15) Uani 1 d . . .
Si2 Si 8 d 0.23273(6) 0.42179(4) 0.09587(11) 0.01181(16) Uani 1 d . . .
Si3 Si 4 c 0.49043(10) 0.75 0.08173(17) 0.0140(2) Uani 1 d S . .
Si4 Si 8 d 0.43596(6) 0.52788(3) 0.58532(11) 0.00843(14) Uani 1 d . . .
Si5 Si 8 d 0.35076(17) 0.33772(9) 0.4854(3) 0.0227(4) Uani 0.8599(19) 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'
