#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:32:08 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179065 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/27/4302709.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_4302709
loop_
_publ_author_name
'Tae-Soo You'
'Sven Lidin'
'Olivier Gourdon'
'Yaqiao Wu'
'Gordon J. Miller'
_publ_section_title
;
To What Extent Does the Zintl-Klemm Formalism Work? The
Eu(Zn1-xGex)2 Series
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6380
_journal_page_last               6390
_journal_paper_doi               10.1021/ic900628k
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'Eu Ge Zn'
_chemical_formula_sum            'Eu Ge Zn'
_chemical_formula_weight         289.96
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           191
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6 2'
_symmetry_space_group_name_H-M   'P 6/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                120.00
_cell_formula_units_Z            1
_cell_length_a                   4.3631(6)
_cell_length_b                   4.3631(6)
_cell_length_c                   4.3014(9)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      35.0
_cell_measurement_theta_min      4.5
_cell_volume                     70.91(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'w\ 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  0.0550
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            1296
_diffrn_reflns_theta_full        34.89
_diffrn_reflns_theta_max         34.89
_diffrn_reflns_theta_min         4.74
_exptl_absorpt_coefficient_mu    40.387
_exptl_absorpt_correction_T_max  0.297
_exptl_absorpt_correction_T_min  0.158
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    6.789
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             125
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.732
_refine_diff_density_min         -2.475
_refine_diff_density_rms         0.428
_refine_ls_extinction_coef       0.17(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   1.249
_refine_ls_matrix_type           full
_refine_ls_number_parameters     6
_refine_ls_number_reflns         87
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.249
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0341
_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)+(0.0415P)²+0.3207P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0752
_refine_ls_wR_factor_ref         0.0773
_reflns_number_gt                75
_reflns_number_total             87
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900628k_si_001_1.cif
_cod_data_source_block           EuZnGe
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4302709
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z'
'y, -x+y, z'
'x-y, x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z'
'-x+y, y, -z'
'x, x-y, -z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z'
'-y, x-y, -z'
'-x+y, -x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z'
'x-y, -y, z'
'-x, -x+y, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu Eu 0.0000 0.0000 0.0000 0.0132(5) Uani 1 24 d S . .
Ge Ge 0.6667 0.3333 0.5000 0.0148(5) Uani 0.50 12 d SP . .
Zn Zn 0.6667 0.3333 0.5000 0.0148(5) Uani 0.50 12 d SP . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Eu 0.0131(6) 0.0131(6) 0.0135(6) 0.000 0.000 0.0065(3)
Ge 0.0115(6) 0.0115(6) 0.0216(9) 0.000 0.000 0.0057(3)
Zn 0.0115(6) 0.0115(6) 0.0216(9) 0.000 0.000 0.0057(3)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 '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'
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
Zn Eu Ge 44.700(5) 13_666 . ?
Zn Eu Zn 135.300(5) 13_666 13 ?
Ge Eu Zn 180.0 . 13 ?
Zn Eu Zn 180.0 13_666 1_444 ?
Ge Eu Zn 135.300(5) . 1_444 ?
Zn Eu Zn 44.700(5) 13 1_444 ?
Zn Eu Ge 0.0 13_666 13_666 ?
Ge Eu Ge 44.700(5) . 13_666 ?
Zn Eu Ge 135.300(5) 13 13_666 ?
Zn Eu Ge 180.0 1_444 13_666 ?
Zn Eu Ge 135.300(5) 13_666 13 ?
Ge Eu Ge 180.0 . 13 ?
Zn Eu Ge 0.0 13 13 ?
Zn Eu Ge 44.700(5) 1_444 13 ?
Ge Eu Ge 135.300(5) 13_666 13 ?
Zn Eu Ge 180.0 13_666 1_444 ?
Ge Eu Ge 135.300(5) . 1_444 ?
Zn Eu Ge 44.700(5) 13 1_444 ?
Zn Eu Ge 0.0 1_444 1_444 ?
Ge Eu Ge 180.0 13_666 1_444 ?
Ge Eu Ge 44.700(5) 13 1_444 ?
Zn Eu Zn 82.391(11) 13_666 13_656 ?
Ge Eu Zn 44.700(5) . 13_656 ?
Zn Eu Zn 135.300(5) 13 13_656 ?
Zn Eu Zn 97.609(11) 1_444 13_656 ?
Ge Eu Zn 82.391(11) 13_666 13_656 ?
Ge Eu Zn 135.300(5) 13 13_656 ?
Ge Eu Zn 97.609(11) 1_444 13_656 ?
Zn Eu Zn 135.300(5) 13_666 13_655 ?
Ge Eu Zn 97.609(11) . 13_655 ?
Zn Eu Zn 82.391(11) 13 13_655 ?
Zn Eu Zn 44.700(5) 1_444 13_655 ?
Ge Eu Zn 135.300(5) 13_666 13_655 ?
Ge Eu Zn 82.391(11) 13 13_655 ?
Ge Eu Zn 44.700(5) 1_444 13_655 ?
Zn Eu Zn 80.980(14) 13_656 13_655 ?
Zn Eu Zn 44.700(5) 13_666 1_455 ?
Ge Eu Zn 82.391(11) . 1_455 ?
Zn Eu Zn 97.609(11) 13 1_455 ?
Zn Eu Zn 135.300(5) 1_444 1_455 ?
Ge Eu Zn 44.700(5) 13_666 1_455 ?
Ge Eu Zn 97.609(11) 13 1_455 ?
Ge Eu Zn 135.300(5) 1_444 1_455 ?
Zn Eu Zn 99.020(14) 13_656 1_455 ?
Zn Eu Zn 180.0 13_655 1_455 ?
Zn Eu Zn 97.609(11) 13_666 1_454 ?
Ge Eu Zn 135.300(5) . 1_454 ?
Zn Eu Zn 44.700(5) 13 1_454 ?
Zn Eu Zn 82.391(11) 1_444 1_454 ?
Ge Eu Zn 97.609(11) 13_666 1_454 ?
Ge Eu Zn 44.700(5) 13 1_454 ?
Ge Eu Zn 82.391(11) 1_444 1_454 ?
Zn Eu Zn 180.0 13_656 1_454 ?
Zn Eu Zn 99.020(14) 13_655 1_454 ?
Zn Eu Zn 80.980(14) 1_455 1_454 ?
Zn Ge Zn 120.0 13_766 13_656 ?
Zn Ge Ge 0.0 13_766 13_766 ?
Zn Ge Ge 120.0 13_656 13_766 ?
Zn Ge Ge 120.0 13_766 13_656 ?
Zn Ge Ge 0.0 13_656 13_656 ?
Ge Ge Ge 120.0 13_766 13_656 ?
Zn Ge Zn 120.0 13_766 13_666 ?
Zn Ge Zn 120.0 13_656 13_666 ?
Ge Ge Zn 120.0 13_766 13_666 ?
Ge Ge Zn 120.0 13_656 13_666 ?
Zn Ge Ge 120.0 13_766 13_666 ?
Zn Ge Ge 120.0 13_656 13_666 ?
Ge Ge Ge 120.0 13_766 13_666 ?
Ge Ge Ge 120.0 13_656 13_666 ?
Zn Ge Ge 0.0 13_666 13_666 ?
Zn Ge Eu 139.510(7) 13_766 . ?
Zn Ge Eu 67.650(2) 13_656 . ?
Ge Ge Eu 139.510(7) 13_766 . ?
Ge Ge Eu 67.650(2) 13_656 . ?
Zn Ge Eu 67.650(2) 13_666 . ?
Ge Ge Eu 67.650(2) 13_666 . ?
Zn Ge Eu 67.650(2) 13_766 1_666 ?
Zn Ge Eu 139.510(7) 13_656 1_666 ?
Ge Ge Eu 67.650(2) 13_766 1_666 ?
Ge Ge Eu 139.510(7) 13_656 1_666 ?
Zn Ge Eu 67.650(2) 13_666 1_666 ?
Ge Ge Eu 67.650(2) 13_666 1_666 ?
Eu Ge Eu 135.300(5) . 1_666 ?
Zn Ge Eu 67.650(2) 13_766 1_656 ?
Zn Ge Eu 67.650(3) 13_656 1_656 ?
Ge Ge Eu 67.650(2) 13_766 1_656 ?
Ge Ge Eu 67.650(3) 13_656 1_656 ?
Zn Ge Eu 139.510(7) 13_666 1_656 ?
Ge Ge Eu 139.510(7) 13_666 1_656 ?
Eu Ge Eu 135.300(5) . 1_656 ?
Eu Ge Eu 82.391(11) 1_666 1_656 ?
Zn Ge Eu 67.650(3) 13_766 1_655 ?
Zn Ge Eu 67.650(2) 13_656 1_655 ?
Ge Ge Eu 67.650(3) 13_766 1_655 ?
Ge Ge Eu 67.650(2) 13_656 1_655 ?
Zn Ge Eu 139.510(7) 13_666 1_655 ?
Ge Ge Eu 139.510(7) 13_666 1_655 ?
Eu Ge Eu 82.391(11) . 1_655 ?
Eu Ge Eu 135.300(5) 1_666 1_655 ?
Eu Ge Eu 80.980(14) 1_656 1_655 ?
Zn Ge Eu 139.510(7) 13_766 1_556 ?
Zn Ge Eu 67.650(3) 13_656 1_556 ?
Ge Ge Eu 139.510(7) 13_766 1_556 ?
Ge Ge Eu 67.650(3) 13_656 1_556 ?
Zn Ge Eu 67.650(3) 13_666 1_556 ?
Ge Ge Eu 67.650(3) 13_666 1_556 ?
Eu Ge Eu 80.980(14) . 1_556 ?
Eu Ge Eu 82.391(11) 1_666 1_556 ?
Eu Ge Eu 82.391(11) 1_656 1_556 ?
Eu Ge Eu 135.300(5) 1_655 1_556 ?
Zn Ge Eu 67.650(2) 13_766 1_665 ?
Zn Ge Eu 139.510(7) 13_656 1_665 ?
Ge Ge Eu 67.650(2) 13_766 1_665 ?
Ge Ge Eu 139.510(7) 13_656 1_665 ?
Zn Ge Eu 67.650(2) 13_666 1_665 ?
Ge Ge Eu 67.650(2) 13_666 1_665 ?
Eu Ge Eu 82.391(11) . 1_665 ?
Eu Ge Eu 80.980(14) 1_666 1_665 ?
Eu Ge Eu 135.300(5) 1_656 1_665 ?
Eu Ge Eu 82.391(11) 1_655 1_665 ?
Eu Ge Eu 135.300(5) 1_556 1_665 ?
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 Zn 3.3123(4) 13_666 ?
Eu Ge 3.3123(4) . ?
Eu Zn 3.3123(4) 13 ?
Eu Zn 3.3123(4) 1_444 ?
Eu Ge 3.3123(4) 13_666 ?
Eu Ge 3.3123(4) 13 ?
Eu Ge 3.3123(4) 1_444 ?
Eu Zn 3.3123(4) 13_656 ?
Eu Zn 3.3123(4) 13_655 ?
Eu Zn 3.3123(4) 1_455 ?
Eu Zn 3.3123(4) 1_454 ?
Ge Zn 2.5190(3) 13_766 ?
Ge Zn 2.5190(4) 13_656 ?
Ge Ge 2.5190(3) 13_766 ?
Ge Ge 2.5190(4) 13_656 ?
Ge Zn 2.5190(3) 13_666 ?
Ge Ge 2.5190(3) 13_666 ?
Ge Eu 3.3123(4) 1_666 ?
Ge Eu 3.3123(4) 1_656 ?
Ge Eu 3.3123(4) 1_655 ?
Ge Eu 3.3123(4) 1_556 ?
Ge Eu 3.3123(4) 1_665 ?
