#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:08:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180027 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/21/7032181.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_7032181
loop_
_publ_author_name
'Sarkar, Sumanta'
'Gutmann, Matthias J.'
'Peter, Sebastian C.'
_publ_section_title
;
 The crystal structure and magnetic properties of a Zintl phase EuIrIn4:
 the first member of the Eu-Ir-In family.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15879
_journal_page_last               15886
_journal_paper_doi               10.1039/c4dt01620c
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'Eu In4 Ir'
_chemical_formula_weight         803.44
_chemical_name_common            EuIrIn4
_chemical_name_systematic
;
 ?
;
_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                   4.5619(8)
_cell_length_b                   17.059(2)
_cell_length_c                   7.3056(12)
_cell_measurement_reflns_used    1276
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.0
_cell_measurement_theta_min      2.4
_cell_volume                     568.53(15)
_computing_cell_refinement       'SMART APEX II'
_computing_data_collection       'SMART APEX II (Bruker,2010)'
_computing_data_reduction        'SAINT (Bruker,2000)'
_computing_molecular_graphics    'Ortep-3v2 for windows (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0539
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            1276
_diffrn_reflns_theta_full        23.97
_diffrn_reflns_theta_max         23.97
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    49.967
_exptl_absorpt_correction_T_max  0.000
_exptl_absorpt_correction_T_min  0.000
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            metallic
_exptl_crystal_density_diffrn    9.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_refine_diff_density_max         5.741
_refine_diff_density_min         -2.597
_refine_diff_density_rms         0.810
_refine_ls_extinction_coef       0.0014(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_matrix_type           full
_refine_ls_number_parameters     24
_refine_ls_number_reflns         279
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0453
_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)+(0.0816P)²+34.8110P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1193
_refine_ls_wR_factor_ref         0.1194
_reflns_number_gt                278
_reflns_number_total             279
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c4dt01620c2.cif
_cod_data_source_block           EuIrIn4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7032181.cif.
;
_cod_original_cell_volume        568.54(16)
_cod_original_sg_symbol_H-M      Cmcm
_cod_database_code               7032181
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, 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'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -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'
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
Eu1 Eu 0.0000 0.37480(10) 0.2500 0.0130(7) Uani 1 4 d S
Ir1 Ir 0.0000 0.71906(7) 0.2500 0.0119(6) Uani 1 4 d S
In1 In 0.0000 0.18587(9) 0.0448(2) 0.0112(7) Uani 1 2 d S
In2 In 0.0000 0.56541(14) 0.2500 0.0159(8) Uani 1 4 d S
In3 In 0.0000 0.0000 0.0000 0.0177(8) 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
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
In2 Eu1 In1 108.26(4) . 13_455
In2 Eu1 In1 108.26(4) . 6
In1 Eu1 In1 143.48(7) 13_455 6
In2 Eu1 In1 108.26(4) . 6_455
In1 Eu1 In1 81.38(5) 13_455 6_455
In1 Eu1 In1 87.34(4) 6 6_455
In2 Eu1 In1 108.26(4) . 13
In1 Eu1 In1 87.34(4) 13_455 13
In1 Eu1 In1 81.38(5) 6 13
In1 Eu1 In1 143.48(7) 6_455 13
In2 Eu1 Ir1 139.35(2) . 5_445
In1 Eu1 Ir1 46.57(3) 13_455 5_445
In1 Eu1 Ir1 102.24(4) 6 5_445
In1 Eu1 Ir1 46.57(3) 6_455 5_445
In1 Eu1 Ir1 102.24(4) 13 5_445
In2 Eu1 Ir1 139.35(2) . 5_545
In1 Eu1 Ir1 102.24(4) 13_455 5_545
In1 Eu1 Ir1 46.57(3) 6 5_545
In1 Eu1 Ir1 102.24(4) 6_455 5_545
In1 Eu1 Ir1 46.57(3) 13 5_545
Ir1 Eu1 Ir1 81.30(4) 5_445 5_545
In2 Eu1 In1 155.06(3) . .
In1 Eu1 In1 56.01(4) 13_455 .
In1 Eu1 In1 89.48(4) 6 .
In1 Eu1 In1 89.48(4) 6_455 .
In1 Eu1 In1 56.01(4) 13 .
Ir1 Eu1 In1 46.53(2) 5_445 .
Ir1 Eu1 In1 46.53(2) 5_545 .
In2 Eu1 In1 155.06(3) . 10_556
In1 Eu1 In1 89.48(4) 13_455 10_556
In1 Eu1 In1 56.01(4) 6 10_556
In1 Eu1 In1 56.01(4) 6_455 10_556
In1 Eu1 In1 89.48(4) 13 10_556
Ir1 Eu1 In1 46.53(2) 5_445 10_556
Ir1 Eu1 In1 46.53(2) 5_545 10_556
In1 Eu1 In1 49.89(5) . 10_556
In2 Eu1 In3 53.84(2) . 6
In1 Eu1 In3 161.62(5) 13_455 6
In1 Eu1 In3 54.60(3) 6 6
In1 Eu1 In3 106.92(3) 6_455 6
In1 Eu1 In3 94.52(2) 13 6
Ir1 Eu1 In3 149.120(17) 5_445 6
Ir1 Eu1 In3 92.132(16) 5_545 6
In1 Eu1 In3 138.41(2) . 6
In1 Eu1 In3 108.80(2) 10_556 6
In2 Eu1 In3 53.84(2) . 5
In1 Eu1 In3 106.92(3) 13_455 5
In1 Eu1 In3 94.52(2) 6 5
In1 Eu1 In3 161.62(5) 6_455 5
In1 Eu1 In3 54.60(3) 13 5
Ir1 Eu1 In3 149.120(17) 5_445 5
Ir1 Eu1 In3 92.132(16) 5_545 5
In1 Eu1 In3 108.80(2) . 5
In1 Eu1 In3 138.41(2) 10_556 5
In3 Eu1 In3 60.61(2) 6 5
In2 Eu1 In3 53.84(2) . 5_455
In1 Eu1 In3 54.60(3) 13_455 5_455
In1 Eu1 In3 161.62(5) 6 5_455
In1 Eu1 In3 94.52(2) 6_455 5_455
In1 Eu1 In3 106.92(3) 13 5_455
Ir1 Eu1 In3 92.132(16) 5_445 5_455
Ir1 Eu1 In3 149.120(17) 5_545 5_455
In1 Eu1 In3 108.80(2) . 5_455
In1 Eu1 In3 138.41(2) 10_556 5_455
In3 Eu1 In3 107.67(4) 6 5_455
In3 Eu1 In3 78.13(3) 5 5_455
In2 Ir1 In1 126.98(4) . 2_565
In2 Ir1 In1 126.98(4) . 9_565
In1 Ir1 In1 106.04(8) 2_565 9_565
In2 Ir1 In1 78.28(4) . 5_455
In1 Ir1 In1 123.49(3) 2_565 5_455
In1 Ir1 In1 72.10(4) 9_565 5_455
In2 Ir1 In1 78.28(4) . 14_556
In1 Ir1 In1 72.10(4) 2_565 14_556
In1 Ir1 In1 123.49(3) 9_565 14_556
In1 Ir1 In1 156.56(8) 5_455 14_556
In2 Ir1 In1 78.28(4) . 5
In1 Ir1 In1 123.49(3) 2_565 5
In1 Ir1 In1 72.10(4) 9_565 5
In1 Ir1 In1 109.83(6) 5_455 5
In1 Ir1 In1 65.06(6) 14_556 5
In2 Ir1 In1 78.28(4) . 14_456
In1 Ir1 In1 72.10(4) 2_565 14_456
In1 Ir1 In1 123.49(3) 9_565 14_456
In1 Ir1 In1 65.06(6) 5_455 14_456
In1 Ir1 In1 109.83(6) 14_556 14_456
In1 Ir1 In1 156.56(8) 5 14_456
In2 Ir1 Eu1 139.35(2) . 5
In1 Ir1 Eu1 62.85(3) 2_565 5
In1 Ir1 Eu1 62.85(3) 9_565 5
In1 Ir1 Eu1 133.40(4) 5_455 5
In1 Ir1 Eu1 67.73(4) 14_556 5
In1 Ir1 Eu1 67.73(4) 5 5
In1 Ir1 Eu1 133.40(4) 14_456 5
In2 Ir1 Eu1 139.35(2) . 5_455
In1 Ir1 Eu1 62.85(3) 2_565 5_455
In1 Ir1 Eu1 62.85(3) 9_565 5_455
In1 Ir1 Eu1 67.73(4) 5_455 5_455
In1 Ir1 Eu1 133.40(4) 14_556 5_455
In1 Ir1 Eu1 133.40(4) 5 5_455
In1 Ir1 Eu1 67.73(4) 14_456 5_455
Eu1 Ir1 Eu1 81.30(4) 5 5_455
Ir1 In1 Ir1 107.90(4) 9_565 5_545
Ir1 In1 Ir1 107.90(4) 9_565 5_445
Ir1 In1 Ir1 109.83(6) 5_545 5_445
Ir1 In1 In1 143.02(4) 9_565 10_556
Ir1 In1 In1 57.47(3) 5_545 10_556
Ir1 In1 In1 57.47(3) 5_445 10_556
Ir1 In1 In3 121.08(6) 9_565 .
Ir1 In1 In3 104.91(4) 5_545 .
Ir1 In1 In3 104.91(4) 5_445 .
In1 In1 In3 95.90(3) 10_556 .
Ir1 In1 In1 55.26(5) 9_565 13
Ir1 In1 In1 52.64(3) 5_545 13
Ir1 In1 In1 123.35(9) 5_445 13
In1 In1 In1 101.71(6) 10_556 13
In3 In1 In1 130.80(5) . 13
Ir1 In1 In1 55.26(5) 9_565 13_455
Ir1 In1 In1 123.35(9) 5_545 13_455
Ir1 In1 In1 52.64(3) 5_445 13_455
In1 In1 In1 101.71(6) 10_556 13_455
In3 In1 In1 130.80(5) . 13_455
In1 In1 In1 89.93(8) 13 13_455
Ir1 In1 Eu1 70.59(4) 9_565 13_455
Ir1 In1 Eu1 168.30(5) 5_545 13_455
Ir1 In1 Eu1 81.33(2) 5_445 13_455
In1 In1 Eu1 130.69(2) 10_556 13_455
In3 In1 Eu1 67.75(4) . 13_455
In1 In1 Eu1 124.61(8) 13 13_455
In1 In1 Eu1 65.93(5) 13_455 13_455
Ir1 In1 Eu1 70.59(4) 9_565 13
Ir1 In1 Eu1 81.33(2) 5_545 13
Ir1 In1 Eu1 168.30(5) 5_445 13
In1 In1 Eu1 130.69(2) 10_556 13
In3 In1 Eu1 67.75(4) . 13
In1 In1 Eu1 65.93(5) 13 13
In1 In1 Eu1 124.61(8) 13_455 13
Eu1 In1 Eu1 87.34(4) 13_455 13
Ir1 In1 Eu1 77.97(4) 9_565 .
Ir1 In1 Eu1 65.74(4) 5_545 .
Ir1 In1 Eu1 65.74(4) 5_445 .
In1 In1 Eu1 65.06(3) 10_556 .
In3 In1 Eu1 160.95(5) . .
In1 In1 Eu1 58.06(5) 13 .
In1 In1 Eu1 58.06(5) 13_455 .
Eu1 In1 Eu1 123.99(4) 13_455 .
Eu1 In1 Eu1 123.99(4) 13 .
Ir1 In2 In3 110.90(4) . 5_455
Ir1 In2 In3 110.90(4) . 6
In3 In2 In3 138.20(8) 5_455 6
Ir1 In2 In3 110.90(4) . 6_455
In3 In2 In3 71.45(3) 5_455 6_455
In3 In2 In3 93.64(4) 6 6_455
Ir1 In2 In3 110.90(4) . 5
In3 In2 In3 93.64(4) 5_455 5
In3 In2 In3 71.45(3) 6 5
In3 In2 In3 138.20(8) 6_455 5
Ir1 In2 Eu1 180.0 . .
In3 In2 Eu1 69.10(4) 5_455 .
In3 In2 Eu1 69.10(4) 6 .
In3 In2 Eu1 69.10(4) 6_455 .
In3 In2 Eu1 69.10(4) 5 .
Ir1 In2 Eu1 74.40(4) . 9_566
In3 In2 Eu1 131.174(11) 5_455 9_566
In3 In2 Eu1 62.196(15) 6 9_566
In3 In2 Eu1 62.196(15) 6_455 9_566
In3 In2 Eu1 131.174(11) 5 9_566
Eu1 In2 Eu1 105.60(4) . 9_566
Ir1 In2 Eu1 74.40(4) . 9_565
In3 In2 Eu1 62.196(15) 5_455 9_565
In3 In2 Eu1 131.174(11) 6 9_565
In3 In2 Eu1 131.174(11) 6_455 9_565
In3 In2 Eu1 62.196(15) 5 9_565
Eu1 In2 Eu1 105.60(4) . 9_565
Eu1 In2 Eu1 148.79(8) 9_566 9_565
In2 In3 In2 180.00(8) 13_455 5_545
In2 In3 In2 93.64(4) 13_455 13
In2 In3 In2 86.36(4) 5_545 13
In2 In3 In2 86.36(4) 13_455 5_445
In2 In3 In2 93.64(4) 5_545 5_445
In2 In3 In2 180.0 13 5_445
In2 In3 In1 65.49(4) 13_455 9
In2 In3 In1 114.51(4) 5_545 9
In2 In3 In1 65.49(4) 13 9
In2 In3 In1 114.51(4) 5_445 9
In2 In3 In1 114.51(4) 13_455 .
In2 In3 In1 65.49(4) 5_545 .
In2 In3 In1 114.51(4) 13 .
In2 In3 In1 65.49(4) 5_445 .
In1 In3 In1 180.000(6) 9 .
In2 In3 Eu1 112.05(2) 13_455 13
In2 In3 Eu1 67.95(2) 5_545 13
In2 In3 Eu1 57.06(5) 13 13
In2 In3 Eu1 122.94(5) 5_445 13
In1 In3 Eu1 122.35(3) 9 13
In1 In3 Eu1 57.65(3) . 13
In2 In3 Eu1 57.06(5) 13_455 13_455
In2 In3 Eu1 122.94(5) 5_545 13_455
In2 In3 Eu1 112.05(2) 13 13_455
In2 In3 Eu1 67.95(2) 5_445 13_455
In1 In3 Eu1 122.35(3) 9 13_455
In1 In3 Eu1 57.65(3) . 13_455
Eu1 In3 Eu1 78.13(3) 13 13_455
In2 In3 Eu1 67.95(2) 13_455 5_445
In2 In3 Eu1 112.05(2) 5_545 5_445
In2 In3 Eu1 122.94(5) 13 5_445
In2 In3 Eu1 57.06(5) 5_445 5_445
In1 In3 Eu1 57.65(3) 9 5_445
In1 In3 Eu1 122.35(3) . 5_445
Eu1 In3 Eu1 180.00(4) 13 5_445
Eu1 In3 Eu1 101.87(3) 13_455 5_445
In2 In3 Eu1 122.94(5) 13_455 5_545
In2 In3 Eu1 57.06(5) 5_545 5_545
In2 In3 Eu1 67.95(2) 13 5_545
In2 In3 Eu1 112.05(2) 5_445 5_545
In1 In3 Eu1 57.65(3) 9 5_545
In1 In3 Eu1 122.35(3) . 5_545
Eu1 In3 Eu1 101.87(3) 13 5_545
Eu1 In3 Eu1 180.00(4) 13_455 5_545
Eu1 In3 Eu1 78.13(3) 5_445 5_545
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Eu1 In2 3.252(3) .
Eu1 In1 3.3035(13) 13_455
Eu1 In1 3.3035(13) 6
Eu1 In1 3.3035(13) 6_455
Eu1 In1 3.3035(13) 13
Eu1 Ir1 3.5015(15) 5_445
Eu1 Ir1 3.5015(15) 5_545
Eu1 In1 3.554(2) .
Eu1 In1 3.554(2) 10_556
Eu1 In3 3.6194(10) 6
Eu1 In3 3.6194(10) 5
Eu1 In3 3.6194(10) 5_455
Ir1 In2 2.621(3) .
Ir1 In1 2.6961(17) 2_565
Ir1 In1 2.6961(17) 9_565
Ir1 In1 2.7875(11) 5_455
Ir1 In1 2.7875(11) 14_556
Ir1 In1 2.7875(11) 5
Ir1 In1 2.7875(11) 14_456
Ir1 Eu1 3.5015(15) 5
Ir1 Eu1 3.5015(15) 5_455
In1 Ir1 2.6961(17) 9_565
In1 Ir1 2.7875(10) 5_545
In1 Ir1 2.7875(10) 5_445
In1 In1 2.998(3) 10_556
In1 In3 3.1877(17) .
In1 In1 3.228(2) 13
In1 In1 3.228(2) 13_455
In1 Eu1 3.3035(13) 13_455
In1 Eu1 3.3035(13) 13
In2 In3 3.1279(9) 5_455
In2 In3 3.1279(9) 6
In2 In3 3.1279(9) 6_455
In2 In3 3.1279(9) 5
In2 Eu1 3.7926(10) 9_566
In2 Eu1 3.7926(10) 9_565
In3 In2 3.1279(9) 13_455
In3 In2 3.1279(9) 5_545
In3 In2 3.1279(9) 13
In3 In2 3.1279(9) 5_445
In3 In1 3.1877(17) 9
In3 Eu1 3.6194(10) 13
In3 Eu1 3.6194(10) 13_455
In3 Eu1 3.6194(10) 5_445
In3 Eu1 3.6194(10) 5_545
