#------------------------------------------------------------------------------
#$Date: 2016-02-18 13:25:00 +0100 (jue 18 de feb de 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/29/8102952.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_8102952
loop_
_publ_author_name
'Sichevych, O.'
'Prots, Yu.'
'Schnelle, W.'
'Schmidt, M.'
'Grin, Yu.'
_publ_section_title
;
Crystal structure of dieuropium trigallium iridium, Eu₂Ga₃Ir
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              263
_journal_page_last               264
_journal_volume                  221
_journal_year                    2006
_chemical_formula_sum            'Eu2 Ga3 Ir'
_chemical_formula_weight         705.319
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_audit_creation_date             2005-07-12T22:30:03-00:00
_audit_creation_method           'CSD2CIF created by WinCSD program'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   5.6785(2)
_cell_length_b                   5.6785(2)
_cell_length_c                   8.6911(5)
_cell_volume                     242.702(18)
_computing_cell_refinement       WinCSD
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_refinement  WinCSD
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measurement_details
;
scan:
 Number of images: 300
            Slice: -120.0000 - 120.0000
      Image width: 0.8000
         Exp time: 60.0000
    Rotation axis: Phi
            Omega: 0.0000
              Chi: 0.0000
              Phi: 0.0000
              XTD: 42.0800
           2theta: -25.0000
scan:
 Number of images: 70
            Slice: -38.0000 - 18.0000
      Image width: 0.8000
         Exp time: 60.0000
    Rotation axis: Omega
            Omega: 0.0000
              Chi: -90.0000
              Phi: -5.0000
              XTD: 42.0800
           2theta: -25.0000

;
_diffrn_measurement_device       'Rigaku AFC-7 & Mercury CCD'
_diffrn_radiation_detector       'Mercury70 (2x2 bin mode)'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.049
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2129
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        33.00
_diffrn_reflns_theta_max         33.50
_diffrn_reflns_theta_min         3.74
_diffrn_source_current           40.0000
_diffrn_source_power             2.0000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    71.72
_exptl_crystal_colour            gray
_exptl_crystal_density_diffrn    9.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         2.644
_refine_diff_density_min         -3.927
_refine_ls_extinction_coef       0.0023(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_matrix_type           full
_refine_ls_number_parameters     11
_refine_ls_number_reflns         232
_refine_ls_restrained_S_all      1.188
_refine_ls_R_factor_gt           0.032
_refine_ls_shift/su_max          0.010
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_ref         0.028
_reflns_number_gt                212
_reflns_number_total             232
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            409890.cff
_cod_data_source_block           OS_Eu2Ga3Ir
_cod_depositor_comments
;The following corrections have been performed
in the original file before
 processing it for deposition
(the diff against the Z. Krist. - NCS original
 is given):

Index:
 2006/03/409890.cff
===================================================================
---
 2006/03/409890.cff (revision 562)
+++ 2006/03/409890.cff (revision 563)
@@
 -231,7 +231,7 @@  -_chemical_formula_sum Eu~2~Ga~3~Ir +_chemical_formula_sum
 'Eu2 Ga3 Ir' _chemical_formula_weight 705.319  Saulius Gra\<zulis
2011-03-03
;
_cod_original_cell_volume        242.653
_cod_database_code               8102952
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
-x,-y,1/2+z
y,-x+y,1/2+z
x-y,x,1/2+z
-y,-x,z
-x+y,y,z
x,x-y,z
y,x,1/2+z
x-y,-y,1/2+z
-x,-x+y,1/2+z
-x,-y,-z
y,-x+y,-z
x-y,x,-z
x,y,-1/2-z
-y,x-y,-1/2-z
-x+y,-x,-1/2-z
y,x,-z
x-y,-y,-z
-x,-x+y,-z
-y,-x,-1/2-z
-x+y,y,-1/2-z
x,x-y,-1/2-z
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
Ir1 0.0084(4) 0.0084(4) 0.0068(5) 0.0042(2) 0 0
Eu1 0.0094(4) 0.0094(4) 0.0101(5) 0.0047(2) 0 0
Ga1 0.0115(9) 0.0096(6) 0.0100(7) 0.0058(5) 0 0
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_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_occupancy
Ir1 Ir 2 a 0 0 0 Uani 0.0079(3) 1.
Eu1 Eu 4 f 0.66667 0.33333 0.55235(1) Uani 0.0096(3) 1.
Ga1 Ga 6 h 0.3178(5) 0.1589(2) 0.25 Uani 0.0102(6) 1.
loop_
_atom_type_symbol
_atom_type_description
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ir Ir 2.00 -2.066 7.990 International_Tables_Vol_IV_Table_2.3.1
Eu Eu 4.00 -0.542 3.669 International_Tables_Vol_IV_Table_2.3.1
Ga Ga 6.00 0.163 1.609 International_Tables_Vol_IV_Table_2.3.1
