#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:03:52 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179611 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/75/4507566.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_4507566
loop_
_publ_author_name
'Fulfer, Bradford W.'
'McAlpin, Jacob D.'
'Haldolaarachchige, Neel'
'Young, David P.'
'Chan, Julia Y.'
_publ_section_title
;
 Synthesis, Structure, and Magnetic and Electrical Properties of
 Yb(Mn,M)xAl12--x(M = Fe, Ru;x≤ 2.5) Phases
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1543
_journal_paper_doi               10.1021/cg301783q
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'Al9.51 Fe0.28 Mn2.21 Yb'
_chemical_formula_weight         566.68
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_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                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.968(2)
_cell_length_b                   8.968(2)
_cell_length_c                   5.105(2)
_cell_measurement_temperature    298(2)
_cell_volume                     410.6(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0150
_diffrn_reflns_av_sigmaI/netI    0.0197
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            411
_diffrn_reflns_theta_full        33.33
_diffrn_reflns_theta_max         33.33
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    16.041
_exptl_absorpt_correction_T_max  0.5663
_exptl_absorpt_correction_T_min  0.3602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor 1997)'
_exptl_crystal_density_diffrn    4.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.990
_refine_diff_density_min         -1.054
_refine_diff_density_rms         0.213
_refine_ls_extinction_coef       0.0017(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_matrix_type           full
_refine_ls_number_parameters     19
_refine_ls_number_reflns         248
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0192
_refine_ls_R_factor_gt           0.0177
_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/[σ²(Fo²)+(0.0096P)²+3.5053P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0357
_refine_ls_wR_factor_ref         0.0361
_reflns_number_gt                239
_reflns_number_total             248
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            cg301783q_si_007.cif
_cod_data_source_block           bwf050
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               4507566
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x, -y, -z'
'-x, y, -z'
'-y, -x, -z'
'y, x, -z'
'y, -x, z'
'-y, x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'-x, y, z'
'x, -y, z'
'y, x, z'
'-y, -x, z'
'-y, x, -z'
'y, -x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
loop_
_atom_site_label
_atom_site_type_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Yb Yb 0.0000 0.0000 0.0000 0.00706(13) Uani 1 16 d S
Mn Mn 0.2500 0.2500 0.2500 0.0065(3) Uani 0.553(12) 4 d SP
Fe Fe 0.2500 0.2500 0.2500 0.0065(3) Uani 0.0700(13) 4 d SP
Al3 Al 0.2500 0.2500 0.2500 0.0065(3) Uani 0.38(2) 4 d SP
Al2 Al 0.5000 0.28138(18) 0.0000 0.0099(3) Uani 1 4 d S
Al1 Al 0.34667(16) 0.0000 0.0000 0.0087(3) Uani 1 4 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Al1 Yb Al1 180.0 21 5
Al1 Yb Al1 90.0 21 17
Al1 Yb Al1 90.0 5 17
Al1 Yb Al1 90.0 21 .
Al1 Yb Al1 90.0 5 .
Al1 Yb Al1 180.0 17 .
Al1 Yb Al2 90.0 21 29_444
Al1 Yb Al2 90.0 5 29_444
Al1 Yb Al2 52.47(3) 17 29_444
Al1 Yb Al2 127.53(3) . 29_444
Al1 Yb Al2 90.0 21 13
Al1 Yb Al2 90.0 5 13
Al1 Yb Al2 127.53(3) 17 13
Al1 Yb Al2 52.47(3) . 13
Al2 Yb Al2 180.0 29_444 13
Al1 Yb Al2 52.47(3) 21 25
Al1 Yb Al2 127.53(3) 5 25
Al1 Yb Al2 90.0 17 25
Al1 Yb Al2 90.0 . 25
Al2 Yb Al2 128.97(3) 29_444 25
Al2 Yb Al2 51.03(3) 13 25
Al1 Yb Al2 127.53(3) 21 9_444
Al1 Yb Al2 52.47(3) 5 9_444
Al1 Yb Al2 90.0 17 9_444
Al1 Yb Al2 90.0 . 9_444
Al2 Yb Al2 51.03(3) 29_444 9_444
Al2 Yb Al2 128.97(3) 13 9_444
Al2 Yb Al2 180.0 25 9_444
Al1 Yb Al2 90.0 21 29_445
Al1 Yb Al2 90.0 5 29_445
Al1 Yb Al2 52.47(3) 17 29_445
Al1 Yb Al2 127.53(3) . 29_445
Al2 Yb Al2 104.94(5) 29_444 29_445
Al2 Yb Al2 75.06(5) 13 29_445
Al2 Yb Al2 51.03(3) 25 29_445
Al2 Yb Al2 128.97(3) 9_444 29_445
Al1 Yb Al2 90.0 21 13_554
Al1 Yb Al2 90.0 5 13_554
Al1 Yb Al2 127.53(3) 17 13_554
Al1 Yb Al2 52.47(3) . 13_554
Al2 Yb Al2 75.06(5) 29_444 13_554
Al2 Yb Al2 104.94(5) 13 13_554
Al2 Yb Al2 128.97(3) 25 13_554
Al2 Yb Al2 51.03(3) 9_444 13_554
Al2 Yb Al2 180.00(4) 29_445 13_554
Al1 Yb Al2 52.47(3) 21 25_554
Al1 Yb Al2 127.53(3) 5 25_554
Al1 Yb Al2 90.0 17 25_554
Al1 Yb Al2 90.0 . 25_554
Al2 Yb Al2 51.03(3) 29_444 25_554
Al2 Yb Al2 128.97(3) 13 25_554
Al2 Yb Al2 104.94(5) 25 25_554
Al2 Yb Al2 75.06(5) 9_444 25_554
Al2 Yb Al2 128.97(3) 29_445 25_554
Al2 Yb Al2 51.03(3) 13_554 25_554
Al1 Yb Al2 127.53(3) 21 9_445
Al1 Yb Al2 52.47(3) 5 9_445
Al1 Yb Al2 90.0 17 9_445
Al1 Yb Al2 90.0 . 9_445
Al2 Yb Al2 128.97(3) 29_444 9_445
Al2 Yb Al2 51.03(3) 13 9_445
Al2 Yb Al2 75.06(5) 25 9_445
Al2 Yb Al2 104.94(5) 9_444 9_445
Al2 Yb Al2 51.03(3) 29_445 9_445
Al2 Yb Al2 128.97(3) 13_554 9_445
Al2 Yb Al2 180.00(4) 25_554 9_445
Al3 Mn Al3 180.0 10 10_554
Al3 Mn Fe 0.0 10 10
Al3 Mn Fe 180.0 10_554 10
Al3 Mn Fe 180.0 10 10_554
Al3 Mn Fe 0.0 10_554 10_554
Fe Mn Fe 180.0 10 10_554
Al3 Mn Mn 0.0 10 10
Al3 Mn Mn 180.0 10_554 10
Fe Mn Mn 0.0 10 10
Fe Mn Mn 180.0 10_554 10
Al3 Mn Mn 180.0 10 10_554
Al3 Mn Mn 0.0 10_554 10_554
Fe Mn Mn 180.0 10 10_554
Fe Mn Mn 0.0 10_554 10_554
Mn Mn Mn 180.0 10 10_554
Al3 Mn Al2 119.458(12) 10 .
Al3 Mn Al2 60.542(12) 10_554 .
Fe Mn Al2 119.458(12) 10 .
Fe Mn Al2 60.542(12) 10_554 .
Mn Mn Al2 119.458(12) 10 .
Mn Mn Al2 60.542(12) 10_554 .
Al3 Mn Al2 119.458(12) 10 21
Al3 Mn Al2 60.542(12) 10_554 21
Fe Mn Al2 119.458(12) 10 21
Fe Mn Al2 60.542(12) 10_554 21
Mn Mn Al2 119.458(12) 10 21
Mn Mn Al2 60.542(12) 10_554 21
Al2 Mn Al2 64.58(6) . 21
Al3 Mn Al2 60.542(12) 10 13
Al3 Mn Al2 119.458(12) 10_554 13
Fe Mn Al2 60.542(12) 10 13
Fe Mn Al2 119.458(12) 10_554 13
Mn Mn Al2 60.542(12) 10 13
Mn Mn Al2 119.458(12) 10_554 13
Al2 Mn Al2 115.42(6) . 13
Al2 Mn Al2 180.0 21 13
Al3 Mn Al2 60.542(12) 10 25
Al3 Mn Al2 119.458(12) 10_554 25
Fe Mn Al2 60.542(12) 10 25
Fe Mn Al2 119.458(12) 10_554 25
Mn Mn Al2 60.542(12) 10 25
Mn Mn Al2 119.458(12) 10_554 25
Al2 Mn Al2 180.00(7) . 25
Al2 Mn Al2 115.42(6) 21 25
Al2 Mn Al2 64.58(6) 13 25
Al3 Mn Al1 117.965(12) 10 21
Al3 Mn Al1 62.035(12) 10_554 21
Fe Mn Al1 117.965(12) 10 21
Fe Mn Al1 62.035(12) 10_554 21
Mn Mn Al1 117.965(12) 10 21
Mn Mn Al1 62.035(12) 10_554 21
Al2 Mn Al1 116.52(3) . 21
Al2 Mn Al1 65.39(4) 21 21
Al2 Mn Al1 114.61(4) 13 21
Al2 Mn Al1 63.48(3) 25 21
Al3 Mn Al1 62.035(12) 10 13
Al3 Mn Al1 117.965(12) 10_554 13
Fe Mn Al1 62.035(12) 10 13
Fe Mn Al1 117.965(12) 10_554 13
Mn Mn Al1 62.035(12) 10 13
Mn Mn Al1 117.965(12) 10_554 13
Al2 Mn Al1 63.48(3) . 13
Al2 Mn Al1 114.61(4) 21 13
Al2 Mn Al1 65.39(4) 13 13
Al2 Mn Al1 116.52(3) 25 13
Al1 Mn Al1 180.00(6) 21 13
Al3 Al2 Fe 0.0 10_554 10_554
Al3 Al2 Mn 0.0 10_554 10_554
Fe Al2 Mn 0.0 10_554 10_554
Al3 Al2 Al3 167.55(7) 10_554 11
Fe Al2 Al3 167.55(7) 10_554 11
Mn Al2 Al3 167.55(7) 10_554 11
Al3 Al2 Fe 167.55(7) 10_554 11
Fe Al2 Fe 167.55(7) 10_554 11
Mn Al2 Fe 167.55(7) 10_554 11
Al3 Al2 Fe 0.0 11 11
Al3 Al2 Mn 167.55(7) 10_554 11
Fe Al2 Mn 167.55(7) 10_554 11
Mn Al2 Mn 167.55(7) 10_554 11
Al3 Al2 Mn 0.0 11 11
Fe Al2 Mn 0.0 11 11
Al3 Al2 Mn 58.92(2) 10_554 .
Fe Al2 Mn 58.92(2) 10_554 .
Mn Al2 Mn 58.92(2) 10_554 .
Al3 Al2 Mn 119.52(3) 11 .
Fe Al2 Mn 119.52(3) 11 .
Mn Al2 Mn 119.52(3) 11 .
Al3 Al2 Al3 119.52(3) 10_554 4_655
Fe Al2 Al3 119.52(3) 10_554 4_655
Mn Al2 Al3 119.52(3) 10_554 4_655
Al3 Al2 Al3 58.92(2) 11 4_655
Fe Al2 Al3 58.92(2) 11 4_655
Mn Al2 Al3 58.92(2) 11 4_655
Mn Al2 Al3 167.55(7) . 4_655
Al3 Al2 Mn 119.52(3) 10_554 4_655
Fe Al2 Mn 119.52(3) 10_554 4_655
Mn Al2 Mn 119.52(3) 10_554 4_655
Al3 Al2 Mn 58.92(2) 11 4_655
Fe Al2 Mn 58.92(2) 11 4_655
Mn Al2 Mn 58.92(2) 11 4_655
Mn Al2 Mn 167.55(7) . 4_655
Al3 Al2 Mn 0.0 4_655 4_655
Al3 Al2 Fe 119.52(3) 10_554 4_655
Fe Al2 Fe 119.52(3) 10_554 4_655
Mn Al2 Fe 119.52(3) 10_554 4_655
Al3 Al2 Fe 58.92(2) 11 4_655
Fe Al2 Fe 58.92(2) 11 4_655
Mn Al2 Fe 58.92(2) 11 4_655
Mn Al2 Fe 167.55(7) . 4_655
Al3 Al2 Fe 0.0 4_655 4_655
Mn Al2 Fe 0.0 4_655 4_655
Al3 Al1 Fe 0.0 3 3
Al3 Al1 Mn 0.0 3 3
Fe Al1 Mn 0.0 3 3
Al3 Al1 Mn 142.85(6) 3 .
Fe Al1 Mn 142.85(6) 3 .
Mn Al1 Mn 142.85(6) 3 .
Al3 Al1 Al3 55.93(2) 3 12_545
Fe Al1 Al3 55.93(2) 3 12_545
Mn Al1 Al3 55.93(2) 3 12_545
Mn Al1 Al3 110.93(3) . 12_545
Al3 Al1 Fe 55.93(2) 3 12_545
Fe Al1 Fe 55.93(2) 3 12_545
Mn Al1 Fe 55.93(2) 3 12_545
Mn Al1 Fe 110.93(3) . 12_545
Al3 Al1 Fe 0.0 12_545 12_545
Al3 Al1 Mn 55.93(2) 3 12_545
Fe Al1 Mn 55.93(2) 3 12_545
Mn Al1 Mn 55.93(2) 3 12_545
Mn Al1 Mn 110.93(3) . 12_545
Al3 Al1 Mn 0.0 12_545 12_545
Fe Al1 Mn 0.0 12_545 12_545
Al3 Al1 Mn 110.93(3) 3 10_554
Fe Al1 Mn 110.93(3) 3 10_554
Mn Al1 Mn 110.93(3) 3 10_554
Mn Al1 Mn 55.93(2) . 10_554
Al3 Al1 Mn 142.85(6) 12_545 10_554
Fe Al1 Mn 142.85(6) 12_545 10_554
Mn Al1 Mn 142.85(6) 12_545 10_554
Al3 Al1 Al3 110.93(3) 3 10_554
Fe Al1 Al3 110.93(3) 3 10_554
Mn Al1 Al3 110.93(3) 3 10_554
Mn Al1 Al3 55.93(2) . 10_554
Al3 Al1 Al3 142.85(6) 12_545 10_554
Fe Al1 Al3 142.85(6) 12_545 10_554
Mn Al1 Al3 142.85(6) 12_545 10_554
Mn Al1 Al3 0.0 10_554 10_554
Al3 Al1 Fe 110.93(3) 3 10_554
Fe Al1 Fe 110.93(3) 3 10_554
Mn Al1 Fe 110.93(3) 3 10_554
Mn Al1 Fe 55.93(2) . 10_554
Al3 Al1 Fe 142.85(6) 12_545 10_554
Fe Al1 Fe 142.85(6) 12_545 10_554
Mn Al1 Fe 142.85(6) 12_545 10_554
Mn Al1 Fe 0.0 10_554 10_554
Al3 Al1 Fe 0.0 10_554 10_554
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Yb Al1 3.1089(17) 21
Yb Al1 3.1089(17) 5
Yb Al1 3.1089(17) 17
Yb Al1 3.1089(17) .
Yb Al2 3.2185(13) 29_444
Yb Al2 3.2185(13) 13
Yb Al2 3.2185(13) 25
Yb Al2 3.2185(13) 9_444
Yb Al2 3.2185(13) 29_445
Yb Al2 3.2185(13) 13_554
Yb Al2 3.2185(13) 25_554
Yb Al2 3.2185(13) 9_445
Mn Al3 2.5524(10) 10
Mn Al3 2.5524(10) 10_554
Mn Fe 2.5524(10) 10
Mn Fe 2.5524(10) 10_554
Mn Mn 2.5524(10) 10
Mn Mn 2.5524(10) 10_554
Mn Al2 2.5951(6) .
Mn Al2 2.5951(6) 21
Mn Al2 2.5951(6) 13
Mn Al2 2.5951(6) 25
Mn Al1 2.7215(8) 21
Mn Al1 2.7215(8) 13
Al2 Al3 2.5951(6) 10_554
Al2 Fe 2.5951(6) 10_554
Al2 Mn 2.5951(6) 10_554
Al2 Al3 2.5951(6) 11
Al2 Fe 2.5951(6) 11
Al2 Mn 2.5951(6) 11
Al2 Al3 2.5951(6) 4_655
Al2 Mn 2.5951(6) 4_655
Al2 Fe 2.5951(6) 4_655
Al1 Al3 2.7215(8) 3
Al1 Fe 2.7215(8) 3
Al1 Mn 2.7215(8) 3
Al1 Al3 2.7215(8) 12_545
Al1 Fe 2.7215(8) 12_545
Al1 Mn 2.7215(8) 12_545
Al1 Mn 2.7215(8) 10_554
Al1 Al3 2.7215(8) 10_554
Al1 Fe 2.7215(8) 10_554
