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#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/51/2205174.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2205174
loop_
_publ_author_name
'Tursina, Anna I.'
'Nesterenko, Sergei N.'
'Murashova, Elena V.'
'Chernyshev, Ilya V.'
'Noël, Henri'
'Seropegin, Yuri D.'
_publ_section_title
;
 CeRu₂Al₁₀ with the YbFe₂Al₁₀ structure type
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i12
_journal_page_last               i14
_journal_paper_doi               10.1107/S1600536805000310
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'Ce Ru2 Al10'
_chemical_formula_moiety         'Al10 Ce Ru2'
_chemical_formula_structural     'Al10 Ce Ru2'
_chemical_formula_sum            'Al10 Ce Ru2'
_chemical_formula_weight         612.06
_chemical_name_systematic
;
Cerium diruthenium decaaluminium
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c 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            4
_cell_length_a                   9.1272(16)
_cell_length_b                   10.282(2)
_cell_length_c                   9.1902(14)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.79
_cell_measurement_theta_min      18.12
_cell_volume                     862.5(3)
_computing_cell_refinement       'CAD-4 Express'
_computing_data_collection       'CAD-4 Express (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1998) and ORTEP-3 (Farrugia, 1997)
;
_computing_publication_material
;
WinGX (Farrugia, 1999)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       'ω scans'
_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  0.0437
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            769
_diffrn_reflns_theta_full        29.91
_diffrn_reflns_theta_max         29.91
_diffrn_reflns_theta_min         2.98
_diffrn_standards_decay_%        0.6
_diffrn_standards_interval_time  120
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    9.587
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.321
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details
;
(North et al., 1968)
;
_exptl_crystal_colour            'metallic light grey'
_exptl_crystal_density_diffrn    4.714
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         3.910
_refine_diff_density_min         -4.498
_refine_ls_extinction_coef       0.0127(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     41
_refine_ls_number_reflns         703
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0963P)²+3.3337P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1204
_refine_ls_wR_factor_ref         0.1227
_reflns_number_gt                661
_reflns_number_total             703
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wm6046.cif
_cod_data_source_block           I
_cod_database_code               2205174
_cod_database_fobs_code          2205174
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, 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'
'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, y, z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -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_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Al1 0.2248(3) 0.3641(2) 0.2500 0.0071(5) Uani d S 1 Al
Al2 0.3509(3) 0.1304(2) 0.2500 0.0072(5) Uani d S 1 Al
Al3 0.0000 0.1607(2) 0.6011(3) 0.0066(5) Uani d S 1 Al
Al4 0.0000 0.3774(2) 0.0504(3) 0.0076(5) Uani d S 1 Al
Al5 0.2276(3) 0.0000 0.0000 0.0067(6) Uani d S 1 Al
Ru 0.2500 0.2500 0.0000 0.0038(3) Uani d S 1 Ru
Ce 0.0000 0.12381(5) 0.2500 0.0053(3) Uani d S 1 Ce
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Al1 0.0122(11) 0.0058(11) 0.0034(11) 0.0010(8) 0.000 0.000
Al2 0.0075(10) 0.0056(10) 0.0086(11) -0.0013(8) 0.000 0.000
Al3 0.0074(9) 0.0062(10) 0.0063(10) 0.000 0.000 0.0002(8)
Al4 0.0054(10) 0.0041(11) 0.0131(12) 0.000 0.000 0.0011(8)
Al5 0.0107(11) 0.0023(11) 0.0073(13) 0.000 0.000 0.0007(8)
Ru 0.0053(4) 0.0020(4) 0.0041(4) 0.00007(16) -0.00051(19) -0.00020(17)
Ce 0.0078(4) 0.0018(4) 0.0063(4) 0.000 0.000 0.000
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'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
Ru Al1 Ru . 6 125.00(9)
Ru Al1 Al2 . . 63.45(5)
Ru Al1 Al2 6 . 63.45(5)
Ru Al1 Al5 . 6 165.12(13)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Al1 Ru . 2.5902(12) y
Al1 Ru 6 2.5902(11) ?
Al1 Al2 . 2.665(4) y
Al1 Al5 6 2.7237(15) y
Al1 Al5 13 2.7237(15) ?
Al1 Al4 . 2.755(3) y
Al1 Al4 10_556 2.755(3) ?
Al1 Al2 15 2.823(3) y
Al1 Al3 13_556 2.872(3) y
Al1 Al3 6_554 2.872(3) ?
Al1 Ce . 3.212(3) y
Al2 Al2 11_655 2.722(5) y
Al2 Ru 6 2.7640(14) y
Al2 Ru . 2.7640(14) ?
Al2 Al1 15_545 2.823(3) ?
Al2 Al3 13_556 2.888(3) y
Al2 Al3 6_554 2.888(3) ?
Al2 Al5 . 2.888(2) y
Al2 Al5 10_556 2.888(2) ?
Al2 Ce . 3.203(3) y
Al3 Al4 10_556 2.627(3) y
Al3 Ru 4 2.6290(13) y
Al3 Ru 6 2.6290(13) ?
Al3 Al3 10_557 2.737(5) y
Al3 Al5 2 2.812(3) y
Al3 Al5 10_556 2.812(3) ?
Al3 Al1 13_556 2.872(3) ?
Al3 Al1 7_456 2.872(3) ?
Al3 Al2 13_556 2.888(3) ?
Al3 Al2 7_456 2.888(3) ?
Al3 Ce 9_556 3.230(2) y
Al3 Ce . 3.249(3) y
Al4 Al3 10_556 2.627(3) ?
Al4 Ru 7_455 2.6715(12) y
Al4 Ru . 2.6715(12) ?
Al4 Al4 9_565 2.686(5) y
Al4 Al1 11 2.755(3) ?
Al4 Al5 13 2.826(3) y
Al4 Al5 5_455 2.826(3) ?
Al4 Ce . 3.188(3) y
Al5 Ru . 2.5786(6) y
Al5 Ru 3 2.5786(6) ?
Al5 Al1 15_545 2.7237(15) ?
Al5 Al1 13 2.7237(15) ?
Al5 Al3 2_554 2.812(3) ?
Al5 Al3 10_556 2.812(3) ?
Al5 Al4 13 2.826(3) ?
Al5 Al4 5_545 2.826(3) ?
Al5 Al2 3 2.888(2) ?
Al5 Ce 9 3.349(2) y
Al5 Ce . 3.349(2) ?
Ru Al5 13 2.5786(6) ?
Ru Al1 13 2.5902(12) ?
Ru Al3 10_556 2.6290(13) ?
Ru Al3 6_554 2.6290(13) ?
Ru Al4 13 2.6715(12) ?
Ru Al2 13 2.7640(14) ?
Ru Ce 13 3.4884(4) y
Ru Ce . 3.4884(4) ?
Ce Al4 10_556 3.188(3) ?
Ce Al2 11 3.203(3) ?
Ce Al1 11 3.212(3) ?
Ce Al3 2_554 3.230(2) ?
Ce Al3 9_556 3.230(2) ?
Ce Al3 10_556 3.249(3) ?
Ce Al5 9 3.349(2) ?
Ce Al5 10_556 3.349(2) ?
Ce Al5 2 3.349(2) ?
Ce Ru 6 3.4884(4) ?
Ce Ru 7_455 3.4884(4) ?
Ce Ru 4 3.4884(4) ?
