#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/73/4337313.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_4337313
loop_
_publ_author_name
'Maurya, Arvind'
'Thamizhavel, Arumugam'
'Provino, Alessia'
'Pani, Marcella'
'Manfrinetti, Pietro'
'Paudyal, Durga'
'Dhar, Sudesh Kumar'
_publ_section_title
;
 Synthesis, Crystal and Electronic Structure of the Quaternary Magnetic
 EuTAl4Si2 (T = Rh and Ir) Compounds.
;
_publ_section_keywords
;
EuIrAl₄Si~2,~ EuRhAl₄Si~2,~ Quaternary compounds
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1443
_journal_page_last               1448
_journal_paper_doi               10.1021/ic402363s
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'Al4 Eu Ir Si2'
_chemical_formula_weight         508.26
_chemical_name_systematic
;
europium iridium tetraluminum disilicide EuIrAl4Si2
;
_space_group_IT_number           123
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4 2'
_symmetry_space_group_name_H-M   'P 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            1
_cell_length_a                   4.1940(10)
_cell_length_b                   4.1940(10)
_cell_length_c                   8.269(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.6
_cell_measurement_theta_min      25.8
_cell_volume                     145.45(6)
_computing_cell_refinement       'MACH3 software'
_computing_data_collection       'MACH3 software'
_computing_data_reduction        'local software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker-Nonius MACH3'
_diffrn_measurement_method       'ω/θ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.075
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2042
_diffrn_reflns_theta_full        31.87
_diffrn_reflns_theta_max         31.87
_diffrn_reflns_theta_min         2.46
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  180
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    34.401
_exptl_absorpt_correction_T_max  0.1956
_exptl_absorpt_correction_T_min  0.0664
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews)'
_exptl_crystal_colour            grey
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_density_diffrn    5.803
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             220
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.060
_refine_diff_density_min         -1.433
_refine_diff_density_rms         0.216
_refine_ls_extinction_coef       0.088(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   1.195
_refine_ls_matrix_type           full
_refine_ls_number_parameters     13
_refine_ls_number_reflns         193
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.195
_refine_ls_R_factor_all          0.0144
_refine_ls_R_factor_gt           0.0140
_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)+(0.0146P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0391
_refine_ls_wR_factor_ref         0.0391
_reflns_number_gt                181
_reflns_number_total             193
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402363s_si_001.cif
_cod_data_source_block           EuIrAl4Si2
_cod_original_formula_sum        'Al4 Eu1 Ir1 Si2'
_cod_database_code               4337313
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, -y, -z'
'x, y, -z'
'x, -y, -z'
'-x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-y, -x, -z'
'y, x, -z'
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
Eu Eu 0.0000 0.0000 0.5000 0.00982(19) Uani 1 16 d S
Ir Ir 0.0000 0.0000 0.0000 0.00590(19) Uani 1 16 d S
Al Al 0.0000 0.5000 0.1670(2) 0.0083(4) Uani 1 4 d S
Si Si 0.5000 0.5000 0.3578(3) 0.0082(5) Uani 1 8 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 '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'
Si Si 0.0817 0.0704 '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
Si Eu Si 180.0 9_666 1_445
Si Eu Si 136.75(9) 9_666 9_556
Si Eu Si 43.25(9) 1_445 9_556
Si Eu Si 43.25(9) 9_666 .
Si Eu Si 136.75(9) 1_445 .
Si Eu Si 180.0 9_556 .
Si Eu Si 82.19(3) 9_666 9_566
Si Eu Si 97.81(3) 1_445 9_566
Si Eu Si 82.19(3) 9_556 9_566
Si Eu Si 97.81(3) . 9_566
Si Eu Si 82.19(3) 9_666 9_656
Si Eu Si 97.81(3) 1_445 9_656
Si Eu Si 82.19(3) 9_556 9_656
Si Eu Si 97.81(3) . 9_656
Si Eu Si 136.75(9) 9_566 9_656
Si Eu Si 97.81(3) 9_666 1_455
Si Eu Si 82.19(3) 1_445 1_455
Si Eu Si 97.81(3) 9_556 1_455
Si Eu Si 82.19(3) . 1_455
Si Eu Si 43.25(9) 9_566 1_455
Si Eu Si 180.0 9_656 1_455
Si Eu Si 97.81(3) 9_666 1_545
Si Eu Si 82.19(3) 1_445 1_545
Si Eu Si 97.81(3) 9_556 1_545
Si Eu Si 82.19(3) . 1_545
Si Eu Si 180.0 9_566 1_545
Si Eu Si 43.25(9) 9_656 1_545
Si Eu Si 136.75(9) 1_455 1_545
Si Eu Al 133.74(4) 9_666 1_545
Si Eu Al 46.26(4) 1_445 1_545
Si Eu Al 83.97(4) 9_556 1_545
Si Eu Al 96.03(4) . 1_545
Si Eu Al 133.74(4) 9_566 1_545
Si Eu Al 83.97(4) 9_656 1_545
Si Eu Al 96.03(4) 1_455 1_545
Si Eu Al 46.26(4) 1_545 1_545
Si Eu Al 46.26(4) 9_666 9_566
Si Eu Al 133.74(4) 1_445 9_566
Si Eu Al 96.03(4) 9_556 9_566
Si Eu Al 83.97(4) . 9_566
Si Eu Al 46.26(4) 9_566 9_566
Si Eu Al 96.03(4) 9_656 9_566
Si Eu Al 83.97(4) 1_455 9_566
Si Eu Al 133.74(4) 1_545 9_566
Al Eu Al 180.00(4) 1_545 9_566
Si Eu Al 133.74(4) 9_666 5
Si Eu Al 46.26(4) 1_445 5
Si Eu Al 83.97(4) 9_556 5
Si Eu Al 96.03(4) . 5
Si Eu Al 83.97(4) 9_566 5
Si Eu Al 133.74(4) 9_656 5
Si Eu Al 46.26(4) 1_455 5
Si Eu Al 96.03(4) 1_545 5
Al Eu Al 50.73(2) 1_545 5
Al Eu Al 129.27(2) 9_566 5
Si Eu Al 46.26(4) 9_666 13_556
Si Eu Al 133.74(4) 1_445 13_556
Si Eu Al 96.03(4) 9_556 13_556
Si Eu Al 83.97(4) . 13_556
Si Eu Al 96.03(4) 9_566 13_556
Si Eu Al 46.26(4) 9_656 13_556
Si Eu Al 133.74(4) 1_455 13_556
Si Eu Al 83.97(4) 1_545 13_556
Al Eu Al 129.27(2) 1_545 13_556
Al Eu Al 50.73(2) 9_566 13_556
Al Eu Al 180.00(4) 5 13_556
Al Ir Al 107.60(3) . 13_455
Al Ir Al 72.40(3) . 5_655
Al Ir Al 180.00(7) 13_455 5_655
Al Ir Al 180.0 . 9
Al Ir Al 72.40(3) 13_455 9
Al Ir Al 107.60(3) 5_655 9
Al Ir Al 107.60(3) . 13
Al Ir Al 113.28(7) 13_455 13
Al Ir Al 66.72(7) 5_655 13
Al Ir Al 72.40(3) 9 13
Al Ir Al 72.40(3) . 5
Al Ir Al 66.72(7) 13_455 5
Al Ir Al 113.28(7) 5_655 5
Al Ir Al 107.60(3) 9 5
Al Ir Al 180.00(7) 13 5
Al Ir Al 66.72(7) . 9_565
Al Ir Al 72.40(3) 13_455 9_565
Al Ir Al 107.60(3) 5_655 9_565
Al Ir Al 113.28(7) 9 9_565
Al Ir Al 72.40(3) 13 9_565
Al Ir Al 107.60(3) 5 9_565
Al Ir Al 113.28(7) . 1_545
Al Ir Al 107.60(3) 13_455 1_545
Al Ir Al 72.40(3) 5_655 1_545
Al Ir Al 66.72(7) 9 1_545
Al Ir Al 107.60(3) 13 1_545
Al Ir Al 72.40(3) 5 1_545
Al Ir Al 180.00(7) 9_565 1_545
Ir Al Ir 113.28(7) . 1_565
Ir Al Si 109.31(2) . .
Ir Al Si 109.31(2) 1_565 .
Ir Al Si 109.31(2) . 1_455
Ir Al Si 109.31(2) 1_565 1_455
Si Al Si 106.07(12) . 1_455
Ir Al Al 56.64(3) . 9_565
Ir Al Al 56.64(3) 1_565 9_565
Si Al Al 126.96(6) . 9_565
Si Al Al 126.96(6) 1_455 9_565
Ir Al Al 126.199(17) . 5_665
Ir Al Al 53.801(17) 1_565 5_665
Si Al Al 55.60(3) . 5_665
Si Al Al 124.40(3) 1_455 5_665
Al Al Al 90.0 9_565 5_665
Ir Al Al 53.801(17) . 5
Ir Al Al 126.199(17) 1_565 5
Si Al Al 124.40(3) . 5
Si Al Al 55.60(3) 1_455 5
Al Al Al 90.0 9_565 5
Al Al Al 180.0 5_665 5
Ir Al Al 126.199(17) . 5_565
Ir Al Al 53.801(17) 1_565 5_565
Si Al Al 124.40(3) . 5_565
Si Al Al 55.60(3) 1_455 5_565
Al Al Al 90.0 9_565 5_565
Al Al Al 90.0 5_665 5_565
Al Al Al 90.0 5 5_565
Ir Al Al 53.801(17) . 5_655
Ir Al Al 126.199(17) 1_565 5_655
Si Al Al 55.60(3) . 5_655
Si Al Al 124.40(3) 1_455 5_655
Al Al Al 90.0 9_565 5_655
Al Al Al 90.0 5_665 5_655
Al Al Al 90.0 5 5_655
Al Al Al 180.0 5_565 5_655
Ir Al Eu 160.65(5) . 1_565
Ir Al Eu 86.07(2) 1_565 1_565
Si Al Eu 61.42(5) . 1_565
Si Al Eu 61.42(5) 1_455 1_565
Al Al Eu 142.71(2) 9_565 1_565
Al Al Eu 64.634(12) 5_665 1_565
Al Al Eu 115.365(13) 5 1_565
Al Al Eu 64.634(13) 5_565 1_565
Al Al Eu 115.365(12) 5_655 1_565
Ir Al Eu 86.07(2) . .
Ir Al Eu 160.65(5) 1_565 .
Si Al Eu 61.42(5) . .
Si Al Eu 61.42(5) 1_455 .
Al Al Eu 142.71(2) 9_565 .
Al Al Eu 115.365(12) 5_665 .
Al Al Eu 64.634(13) 5 .
Al Al Eu 115.365(12) 5_565 .
Al Al Eu 64.634(13) 5_655 .
Eu Al Eu 74.58(4) 1_565 .
Si Si Al 126.96(6) 9_666 5_655
Si Si Al 126.96(6) 9_666 5_665
Al Si Al 106.07(12) 5_655 5_665
Si Si Al 126.96(6) 9_666 1_655
Al Si Al 68.80(6) 5_655 1_655
Al Si Al 68.80(6) 5_665 1_655
Si Si Al 126.96(6) 9_666 .
Al Si Al 68.80(6) 5_655 .
Al Si Al 68.80(6) 5_665 .
Al Si Al 106.07(12) 1_655 .
Si Si Eu 68.37(5) 9_666 1_665
Al Si Eu 138.32(3) 5_655 1_665
Al Si Eu 72.32(3) 5_665 1_665
Al Si Eu 72.32(2) 1_655 1_665
Al Si Eu 138.32(3) . 1_665
Si Si Eu 68.37(5) 9_666 .
Al Si Eu 72.32(3) 5_655 .
Al Si Eu 138.32(3) 5_665 .
Al Si Eu 138.32(3) 1_655 .
Al Si Eu 72.32(2) . .
Eu Si Eu 136.75(9) 1_665 .
Si Si Eu 68.37(5) 9_666 1_565
Al Si Eu 138.32(3) 5_655 1_565
Al Si Eu 72.32(3) 5_665 1_565
Al Si Eu 138.32(3) 1_655 1_565
Al Si Eu 72.32(3) . 1_565
Eu Si Eu 82.19(3) 1_665 1_565
Eu Si Eu 82.19(3) . 1_565
Si Si Eu 68.37(5) 9_666 1_655
Al Si Eu 72.32(2) 5_655 1_655
Al Si Eu 138.32(3) 5_665 1_655
Al Si Eu 72.32(3) 1_655 1_655
Al Si Eu 138.32(3) . 1_655
Eu Si Eu 82.19(3) 1_665 1_655
Eu Si Eu 82.19(3) . 1_655
Eu Si Eu 136.75(9) 1_565 1_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Eu Si 3.1901(12) 9_666
Eu Si 3.1901(12) 1_445
Eu Si 3.1901(12) 9_556
Eu Si 3.1901(12) .
Eu Si 3.1901(12) 9_566
Eu Si 3.1901(12) 9_656
Eu Si 3.1901(12) 1_455
Eu Si 3.1901(12) 1_545
Eu Al 3.4613(15) 1_545
Eu Al 3.4613(15) 9_566
Eu Al 3.4613(15) 5
Eu Al 3.4613(15) 13_556
Ir Al 2.5107(11) .
Ir Al 2.5107(11) 13_455
Ir Al 2.5107(11) 5_655
Ir Al 2.5107(11) 9
Ir Al 2.5107(11) 13
Ir Al 2.5107(11) 5
Ir Al 2.5107(11) 9_565
Ir Al 2.5107(11) 1_545
Al Ir 2.5107(11) 1_565
Al Si 2.624(2) .
Al Si 2.624(2) 1_455
Al Al 2.761(4) 9_565
Al Al 2.9656(7) 5_665
Al Al 2.9656(7) 5
Al Al 2.9656(7) 5_565
Al Al 2.9656(7) 5_655
Al Eu 3.4613(15) 1_565
Si Si 2.351(5) 9_666
Si Al 2.624(2) 5_655
Si Al 2.624(2) 5_665
Si Al 2.624(2) 1_655
Si Eu 3.1901(12) 1_665
Si Eu 3.1901(12) 1_565
Si Eu 3.1901(12) 1_655
