#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:51:18 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179350 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/47/4324731.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_4324731
loop_
_publ_author_name
'Derk Wandner'
'Pascal Link'
'Oliver Heyer'
'John Mydosh'
'Mahmoud A. Ahmida'
'Mohsen M. Abd-Elmeguid'
'Manfred Speldrich'
'Heiko Lueken'
'Uwe Ruschewitz'
_publ_section_title
;
 Correction to Structural Phase Transitions in EuC2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2703
_journal_page_last               2703
_journal_paper_doi               10.1021/ic200013z
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C2 Eu'
_chemical_formula_weight         175.98
_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'
_audit_author_name               EuC2_638
_audit_creation_date             2010-11-19T14:58
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2010-11-19T14:58  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   4.14998(16)
_cell_length_b                   4.14998
_cell_length_c                   6.62728(32)
_cell_measurement_temperature    638
_cell_volume                     114.137(7)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      638
_diffrn_radiation_polarisn_ratio 0.95
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.470257
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_pd_block_id                     2010-11-19T14:58|EUC2_638_phase1|EuC2_638||
_pd_calc_method                  'Rietveld Refinement'
_pd_phase_name                   EuC2_tet
_pd_proc_info_datetime           2010-11-19T14:58:57
_pd_proc_ls_background_function
;   GSAS Background function number 7 with 20 terms.
 Linear interpolation
      1:    2965.67     2:    3316.13     3:    3586.81     4:    1986.30    
      5:    3388.27     6:    2462.88     7:    3255.90     8:    2014.21    
      9:    2599.83    10:    2944.66    11:    2696.15    12:    2303.36    
     13:    1957.64    14:    1826.18    15:    1863.47    16:    1763.54    
     17:    1644.32    18:    1553.27    19:    1537.49    20:    1471.73    
;
_pd_proc_ls_prof_R_factor        0.0743
_pd_proc_ls_prof_wR_expected     0.0180
_pd_proc_ls_prof_wR_factor       0.0972
_refine_ls_goodness_of_fit_all   5.42
_refine_ls_matrix_type           full
_refine_ls_number_parameters     41
_refine_ls_number_restraints     1
_refine_ls_R_Fsqd_factor         0.19282
_refine_ls_shift/su_max          0.09
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        0.783
_reflns_d_resolution_low         3.713
_reflns_limit_h_max              9
_reflns_limit_h_min              0
_reflns_limit_k_max              6
_reflns_limit_k_min              0
_reflns_limit_l_max              9
_reflns_limit_l_min              -10
_reflns_number_total             346
_cod_data_source_file            ic200013z_si_002.cif
_cod_data_source_block           EUC2_638_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to the
built-in table from CIF Core dictionary named 'cif_core.dic' version
2.4.1 from 2010-06-29 (28 times).

'_geom_angle_publ_flag' value 'N'
changed to 'n' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (2
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        114.137(13)
_cod_database_code               4324731
#BEGIN Tags that were not found in dictionaries:
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -y,+x,+z
3 -x,-y,+z
4 +y,-x,+z
5 -x,+y,+z
6 -y,-x,+z
7 +x,-y,+z
8 +y,+x,+z
-1 -x,-y,-z
-2 +y,-x,-z
-3 +x,+y,-z
-4 -y,+x,-z
-5 +x,-y,-z
-6 +y,+x,-z
-7 -x,+y,-z
-8 -y,-x,-z
101 +x+1/2,+y+1/2,+z+1/2
102 -y+1/2,+x+1/2,+z+1/2
103 -x+1/2,-y+1/2,+z+1/2
104 +y+1/2,-x+1/2,+z+1/2
105 -x+1/2,+y+1/2,+z+1/2
106 -y+1/2,-x+1/2,+z+1/2
107 +x+1/2,-y+1/2,+z+1/2
108 +y+1/2,+x+1/2,+z+1/2
-101 -x+1/2,-y+1/2,-z+1/2
-102 +y+1/2,-x+1/2,-z+1/2
-103 +x+1/2,+y+1/2,-z+1/2
-104 -y+1/2,+x+1/2,-z+1/2
-105 +x+1/2,-y+1/2,-z+1/2
-106 +y+1/2,+x+1/2,-z+1/2
-107 -x+1/2,+y+1/2,-z+1/2
-108 -y+1/2,-x+1/2,-z+1/2
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Eu Eu 0.0 0.0 0.0 1.0 Uiso 0.0267(7) 2
C C 0.0 0.0 0.4120(5) 1.0 Uiso 0.004(4) 4
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_number_in_cell
Eu -7.718 11.276 24.6274 2.38790 19.0886 0.19420 13.7603 13.7546 2.92270
123.174 2.57450 International_Tables_Vol_C 2
C 0.017 0.009 2.31000 20.8439 1.02000 10.2075 1.58860 0.56870 0.86500 51.6512
0.21560 International_Tables_Vol_C 4
O 0.047 0.032 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700 32.9089
0.25080 International_Tables_Vol_C 0
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
_geom_angle_publ_flag
C Eu C 180.0 1_555 -1_555 n
Eu C C 180.0 1_555 -1_556 n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu Eu 4.14998(16) 1_455 n
Eu Eu 4.14998(16) 1_545 n
Eu Eu 4.14998(16) 1_565 n
Eu Eu 4.14998(16) 1_655 n
Eu Eu 4.42622(14) 101_444 n
Eu Eu 4.42622(14) 101_445 n
Eu Eu 4.42622(14) 101_454 n
Eu Eu 4.42622(14) 101_455 n
Eu Eu 4.42622(14) 101_544 n
Eu Eu 4.42622(14) 101_545 n
Eu Eu 4.42622(14) 101_554 n
Eu Eu 4.42622(14) 101_555 n
Eu C 2.731(4) 1_555 n
Eu C 2.731(4) -1_555 n
Eu C 2.9918(7) 101_444 n
Eu C 2.9918(7) 101_454 n
Eu C 2.9918(7) 101_544 n
Eu C 2.9918(7) 101_554 n
Eu C 2.9918(7) -101_334 n
Eu C 2.9918(7) -101_344 n
Eu C 2.9918(7) -101_434 n
Eu C 2.9918(7) -101_444 n
C Eu 2.731(4) 1_555 n
C Eu 2.9918(7) 101_445 n
C Eu 2.9918(7) 101_455 n
C Eu 2.9918(7) 101_545 n
C Eu 2.9918(7) 101_555 n
C C 1.166(7) -1_556 n
loop_
_pd_block_diffractogram_id
2010-11-19T14:58|EUC2_638_H_01|EuC2_638|B2_(Hasylab)
loop_
_pd_phase_id
_pd_phase_block_id
_pd_phase_mass_%
_pd_proc_ls_profile_function
_pd_proc_ls_peak_cutoff
1 2010-11-19T14:58|EUC2_638_phase1|EuC2_638|| 17.44
;
 CW Profile function number 2 with  18 terms
 Profile coefficients for Simpson's rule integration of pseudovoigt function
 C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Peak tails are ignored  where the intensity is below 0.0010 times the peak
   Aniso. broadening axis   0.0   1.0   0.0
;
0.00100
2 2010-11-19T14:58|EUC2_638_phase2|EuC2_638|| 4.17(15)
;
 CW Profile function number 2 with  18 terms
 Profile coefficients for Simpson's rule integration of pseudovoigt function
 C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Peak tails are ignored  where the intensity is below 0.0010 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
0.00100
3 2010-11-19T14:58|EUC2_638_phase3|EuC2_638|| 67.8(4)
;
 CW Profile function number 2 with  18 terms
 Profile coefficients for Simpson's rule integration of pseudovoigt function
 C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Peak tails are ignored  where the intensity is below 0.0010 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
0.00100
4 2010-11-19T14:58|EUC2_638_phase4|EuC2_638|| 10.56(25)
;
 CW Profile function number 2 with  18 terms
 Profile coefficients for Simpson's rule integration of pseudovoigt function
 C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Peak tails are ignored  where the intensity is below 0.0010 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
0.00100
