data_a
_audit_creation_date              2016-07-16
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2015.08.17 svn.r3210 for OlexSys, GUI svn.r5083)
;
_publ_contact_author_address      ?
_publ_contact_author_email        ?
_publ_contact_author_name         ''
_publ_contact_author_phone        ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common             ?
_chemical_name_systematic
;
 ? 
;
_chemical_formula_moiety          'Eu Ge S4 Zn'
_chemical_formula_sum             'Eu Ge S4 Zn'
_chemical_formula_weight          418.16
_chemical_melting_point           ?
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'
 'Ge' 'Ge' 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Zn' 'Zn' 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system       'orthorhombic'
_space_group_IT_number            70
_space_group_name_H-M_alt         'F d d d'
_space_group_name_Hall            '-F 2uv 2vw'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x+3/4, -y+3/4, z'
 '-x+3/4, y, -z+3/4'
 'x, -y+3/4, -z+3/4'
 'x, y+1/2, z+1/2'
 '-x+3/4, -y+5/4, z+1/2'
 '-x+3/4, y+1/2, -z+5/4'
 'x, -y+5/4, -z+5/4'
 'x+1/2, y, z+1/2'
 '-x+5/4, -y+3/4, z+1/2'
 '-x+5/4, y, -z+5/4'
 'x+1/2, -y+3/4, -z+5/4'
 'x+1/2, y+1/2, z'
 '-x+5/4, -y+5/4, z'
 '-x+5/4, y+1/2, -z+3/4'
 'x+1/2, -y+5/4, -z+3/4'
 '-x, -y, -z'
 'x-3/4, y-3/4, -z'
 'x-3/4, -y, z-3/4'
 '-x, y-3/4, z-3/4'
 '-x, -y+1/2, -z+1/2'
 'x-3/4, y-1/4, -z+1/2'
 'x-3/4, -y+1/2, z-1/4'
 '-x, y-1/4, z-1/4'
 '-x+1/2, -y, -z+1/2'
 'x-1/4, y-3/4, -z+1/2'
 'x-1/4, -y, z-1/4'
 '-x+1/2, y-3/4, z-1/4'
 '-x+1/2, -y+1/2, -z'
 'x-1/4, y-1/4, -z'
 'x-1/4, -y+1/2, z-3/4'
 '-x+1/2, y-1/4, z-3/4'

_cell_length_a                    20.398(6)
_cell_length_b                    20.682(6)
_cell_length_c                    12.234(4)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      5161(3)
_cell_formula_units_Z             32
_cell_measurement_reflns_used     2852    
_cell_measurement_temperature     296(2)
_cell_measurement_theta_max       27.4309 
_cell_measurement_theta_min       3.5668   
_shelx_estimated_absorpt_T_max    0.228
_shelx_estimated_absorpt_T_min    0.191
_exptl_absorpt_coefficient_mu     19.076
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_type    'none'
_exptl_absorpt_process_details    ?
_exptl_absorpt_special_details    ?
_exptl_crystal_colour             ?
_exptl_crystal_density_diffrn     4.305
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_description        block
_exptl_crystal_F_000              6048
_exptl_crystal_size_max           0.13
_exptl_crystal_size_mid           0.12
_exptl_crystal_size_min           0.11
_exptl_special_details
;
 ? 
;
_exptl_transmission_factor_max    ?
_exptl_transmission_factor_min    ?
_diffrn_reflns_av_R_equivalents   0.0283
_diffrn_reflns_av_unetI/netI      0.0249
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max        24
_diffrn_reflns_limit_h_min        -14
_diffrn_reflns_limit_k_max        15
_diffrn_reflns_limit_k_min        -24
_diffrn_reflns_limit_l_max        14
_diffrn_reflns_limit_l_min        -14
_diffrn_reflns_number             5315
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full         25.242
_diffrn_reflns_theta_max          25.498
_diffrn_reflns_theta_min          2.177
_diffrn_ambient_temperature       296.15
_diffrn_detector_area_resol_mean  ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type   'Bruker P4'
_diffrn_measurement_method        'ω scans'
_diffrn_radiation_monochromator   'graphite'
_diffrn_radiation_type            MoK\a
_diffrn_radiation_wavelength      0.71073
_diffrn_source                    ?
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_full     .
_reflns_Friedel_fraction_max      .
_reflns_number_gt                 926
_reflns_number_total              1203
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression      'I > 2σ(I)'
_computing_cell_refinement        ?
_computing_data_collection        ?
_computing_data_reduction         ?
_computing_molecular_graphics     'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material   'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement   'ShelXL (Sheldrick, 2015)'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max          2.571
_refine_diff_density_min          -1.815
_refine_diff_density_rms          0.403
_refine_ls_extinction_coef        0.000173(11)
_refine_ls_extinction_expression  'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_extinction_method      'SHELXL-2016/3 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref    1.129
_refine_ls_hydrogen_treatment     undef
_refine_ls_matrix_type            full
_refine_ls_number_parameters      67
_refine_ls_number_reflns          1203
_refine_ls_number_restraints      12
_refine_ls_R_factor_all           0.0553
_refine_ls_R_factor_gt            0.0483
_refine_ls_restrained_S_all       1.155
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0303P)²+1871.4999P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme       calc
_refine_ls_wR_factor_gt           0.1245
_refine_ls_wR_factor_ref          0.1279
_refine_special_details           ?
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(S3) \\sim Ueq, Uanis(S4) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
;
_atom_sites_solution_hydrogens    .
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
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_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Eu1 Eu 0.625000 0.37321(5) 0.125000 0.0092(4) Uani 1 2 d S T P . .
 Eu2 Eu 0.625000 0.625000 0.125000 0.0086(4) Uani 1 4 d S T P . .
 Eu3 Eu 0.625000 0.625000 0.625000 0.0097(4) Uani 1 4 d S T P . .
 Zn1 Zn 0.55411(8) 0.49979(8) 0.41379(13) 0.0058(4) Uani 1 1 d . . . . .
 Ge1 Ge 0.73750(8) 0.50046(8) 0.37412(13) 0.0110(4) Uani 1 1 d . . . . .
 S1 S 0.65496(17) 0.5009(2) 0.4956(3) 0.0072(7) Uani 1 1 d . . . . .
 S2 S 0.57943(16) 0.4988(2) 0.2351(3) 0.0070(7) Uani 1 1 d . . . . .
 S3 S 0.7503(2) 0.58296(18) 0.2487(4) 0.0143(8) Uani 1 1 d . U . . .
 S4 S 0.5000(2) 0.41668(18) 0.5007(4) 0.0135(8) Uani 1 1 d . U . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
 Eu1 S1 3.077(4) 10_554 ?
 Eu1 S1 3.077(4) 4 ?
 Eu1 S2 3.070(4) 11_554 ?
 Eu1 S2 3.070(4) . ?
 Eu1 S3 3.112(5) 25_665 ?
 Eu1 S3 3.112(5) 27_565 ?
 Eu1 S4 3.082(5) 4 ?
 Eu1 S4 3.082(5) 10_554 ?
 Eu2 S2 3.080(4) . ?
 Eu2 S2 3.080(4) 8_554 ?
 Eu2 S2 3.080(4) 11_554 ?
 Eu2 S2 3.080(4) 14 ?
 Eu2 S3 3.095(5) . ?
 Eu2 S3 3.095(5) 8_554 ?
 Eu2 S3 3.095(5) 11_554 ?
 Eu2 S3 3.095(5) 14 ?
 Eu3 S1 3.077(4) 8 ?
 Eu3 S1 3.077(4) 14 ?
 Eu3 S1 3.077(4) 11 ?
 Eu3 S1 3.077(4) . ?
 Eu3 S4 3.100(5) 17_666 ?
 Eu3 S4 3.100(5) 20_666 ?
 Eu3 S4 3.100(5) 19_666 ?
 Eu3 S4 3.100(5) 18_666 ?
 Zn1 Zn1 3.054(3) 17_666 ?
 Zn1 S1 2.288(4) . ?
 Zn1 S2 2.247(4) . ?
 Zn1 S4 2.303(5) . ?
 Zn1 S4 2.302(5) 17_666 ?
 Ge1 S1 2.246(4) . ?
 Ge1 S2 2.315(4) 19_666 ?
 Ge1 S3 2.301(5) 25_665 ?
 Ge1 S3 2.309(5) . ?
 S1 Eu1 3.077(4) 10 ?
 S2 Ge1 2.315(4) 27_565 ?
 S3 Eu1 3.112(5) 25_665 ?
 S3 Ge1 2.301(5) 25_665 ?
 S4 Eu1 3.082(5) 10 ?
 S4 Eu3 3.100(5) 17_666 ?
 S4 Zn1 2.302(5) 17_666 ?

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
 S1 Eu1 S1 66.96(14) 10_554 4 ?
 S1 Eu1 S3 131.37(10) 10_554 25_665 ?
 S1 Eu1 S3 79.93(10) 4 25_665 ?
 S1 Eu1 S3 79.93(10) 10_554 27_565 ?
 S1 Eu1 S3 131.37(10) 4 27_565 ?
 S1 Eu1 S4 71.77(10) 4 4 ?
 S1 Eu1 S4 82.32(10) 4 10_554 ?
 S1 Eu1 S4 82.32(10) 10_554 4 ?
 S1 Eu1 S4 71.77(10) 10_554 10_554 ?
 S2 Eu1 S1 122.69(10) . 4 ?
 S2 Eu1 S1 150.62(9) . 10_554 ?
 S2 Eu1 S1 150.61(9) 11_554 4 ?
 S2 Eu1 S1 122.69(10) 11_554 10_554 ?
 S2 Eu1 S2 64.41(14) 11_554 . ?
 S2 Eu1 S3 77.48(10) 11_554 27_565 ?
 S2 Eu1 S3 73.96(10) 11_554 25_665 ?
 S2 Eu1 S3 73.96(10) . 27_565 ?
 S2 Eu1 S3 77.48(10) . 25_665 ?
 S2 Eu1 S4 133.91(10) 11_554 4 ?
 S2 Eu1 S4 133.91(10) . 10_554 ?
 S2 Eu1 S4 76.08(10) 11_554 10_554 ?
 S2 Eu1 S4 76.08(10) . 4 ?
 S3 Eu1 S3 146.12(15) 25_665 27_565 ?
 S4 Eu1 S3 120.63(15) 10_554 27_565 ?
 S4 Eu1 S3 120.63(15) 4 25_665 ?
 S4 Eu1 S3 69.30(15) 10_554 25_665 ?
 S4 Eu1 S3 69.30(15) 4 27_565 ?
 S4 Eu1 S4 148.95(14) 4 10_554 ?
 S2 Eu2 S2 64.18(14) 14 8_554 ?
 S2 Eu2 S2 144.87(13) . 8_554 ?
 S2 Eu2 S2 128.15(13) . 14 ?
 S2 Eu2 S2 128.15(13) 11_554 8_554 ?
 S2 Eu2 S2 64.18(14) . 11_554 ?
 S2 Eu2 S2 144.87(13) 14 11_554 ?
 S2 Eu2 S3 78.31(10) . . ?
 S2 Eu2 S3 134.51(10) . 8_554 ?
 S2 Eu2 S3 78.31(10) 14 14 ?
 S2 Eu2 S3 77.00(10) 14 . ?
 S2 Eu2 S3 78.31(10) 8_554 8_554 ?
 S2 Eu2 S3 74.13(10) 11_554 . ?
 S2 Eu2 S3 74.13(10) 8_554 14 ?
 S2 Eu2 S3 134.51(10) 8_554 . ?
 S2 Eu2 S3 77.00(10) 11_554 8_554 ?
 S2 Eu2 S3 74.13(10) . 11_554 ?
 S2 Eu2 S3 77.00(10) . 14 ?
 S2 Eu2 S3 134.51(10) 14 11_554 ?
 S2 Eu2 S3 134.51(10) 11_554 14 ?
 S2 Eu2 S3 78.31(10) 11_554 11_554 ?
 S2 Eu2 S3 77.00(10) 8_554 11_554 ?
 S2 Eu2 S3 74.13(10) 14 8_554 ?
 S3 Eu2 S3 121.44(18) 11_554 8_554 ?
 S3 Eu2 S3 147.36(14) 8_554 14 ?
 S3 Eu2 S3 68.67(18) 11_554 14 ?
 S3 Eu2 S3 147.36(14) . 11_554 ?
 S3 Eu2 S3 121.44(18) . 14 ?
 S3 Eu2 S3 68.67(18) . 8_554 ?
 S1 Eu3 S1 118.07(14) 8 11 ?
 S1 Eu3 S1 66.94(14) 11 . ?
 S1 Eu3 S1 157.09(13) 8 . ?
 S1 Eu3 S1 66.94(14) 8 14 ?
 S1 Eu3 S1 157.09(13) 11 14 ?
 S1 Eu3 S1 118.07(14) 14 . ?
 S1 Eu3 S4 130.58(10) 8 17_666 ?
 S1 Eu3 S4 81.95(10) 8 18_666 ?
 S1 Eu3 S4 79.24(10) 11 20_666 ?
 S1 Eu3 S4 81.95(10) 11 17_666 ?
 S1 Eu3 S4 79.25(10) . 18_666 ?
 S1 Eu3 S4 79.24(10) 14 17_666 ?
 S1 Eu3 S4 130.58(10) . 20_666 ?
 S1 Eu3 S4 71.10(10) . 17_666 ?
 S1 Eu3 S4 71.10(10) 14 18_666 ?
 S1 Eu3 S4 79.24(10) 8 19_666 ?
 S1 Eu3 S4 71.10(10) 8 20_666 ?
 S1 Eu3 S4 71.10(10) 11 19_666 ?
 S1 Eu3 S4 81.95(10) 14 20_666 ?
 S1 Eu3 S4 130.58(10) 14 19_666 ?
 S1 Eu3 S4 81.95(10) . 19_666 ?
 S1 Eu3 S4 130.58(10) 11 18_666 ?
 S4 Eu3 S4 120.52(18) 17_666 18_666 ?
 S4 Eu3 S4 147.71(14) 18_666 20_666 ?
 S4 Eu3 S4 120.52(18) 19_666 20_666 ?
 S4 Eu3 S4 147.71(14) 17_666 19_666 ?
 S4 Eu3 S4 69.32(18) 17_666 20_666 ?
 S4 Eu3 S4 69.32(18) 19_666 18_666 ?
 S1 Zn1 Zn1 110.36(12) . 17_666 ?
 S1 Zn1 S4 103.68(17) . . ?
 S1 Zn1 S4 103.00(17) . 17_666 ?
 S2 Zn1 Zn1 146.99(13) . 17_666 ?
 S2 Zn1 S1 102.66(13) . . ?
 S2 Zn1 S4 124.01(17) . 17_666 ?
 S2 Zn1 S4 123.56(17) . . ?
 S4 Zn1 Zn1 48.44(12) . 17_666 ?
 S4 Zn1 Zn1 48.48(12) 17_666 17_666 ?
 S4 Zn1 S4 96.92(14) 17_666 . ?
 S1 Ge1 S2 102.67(14) . 19_666 ?
 S1 Ge1 S3 121.43(17) . . ?
 S1 Ge1 S3 121.08(17) . 25_665 ?
 S3 Ge1 S2 107.06(17) . 19_666 ?
 S3 Ge1 S2 107.46(17) 25_665 19_666 ?
 S3 Ge1 S3 96.19(14) 25_665 . ?
 Eu1 S1 Eu3 113.05(11) 10 . ?
 Zn1 S1 Eu1 92.20(13) . 10 ?
 Zn1 S1 Eu3 93.14(13) . . ?
 Ge1 S1 Eu1 119.09(17) . 10 ?
 Ge1 S1 Eu3 119.51(17) . . ?
 Ge1 S1 Zn1 112.62(15) . . ?
 Eu1 S2 Eu2 115.70(11) . . ?
 Zn1 S2 Eu1 120.27(16) . . ?
 Zn1 S2 Eu2 119.16(16) . . ?
 Zn1 S2 Ge1 112.61(15) . 27_565 ?
 Ge1 S2 Eu1 89.63(12) 27_565 . ?
 Ge1 S2 Eu2 89.00(12) 27_565 . ?
 Eu2 S3 Eu1 146.73(13) . 25_665 ?
 Ge1 S3 Eu1 88.72(15) . 25_665 ?
 Ge1 S3 Eu1 117.00(18) 25_665 25_665 ?
 Ge1 S3 Eu2 116.06(18) . . ?
 Ge1 S3 Eu2 88.89(15) 25_665 . ?
 Ge1 S3 Ge1 83.81(14) 25_665 . ?
 Eu1 S4 Eu3 148.33(13) 10 17_666 ?
 Zn1 S4 Eu1 111.92(17) 17_666 10 ?
 Zn1 S4 Eu1 91.77(15) . 10 ?
 Zn1 S4 Eu3 92.29(15) 17_666 17_666 ?
 Zn1 S4 Eu3 111.89(17) . 17_666 ?
 Zn1 S4 Zn1 83.08(14) 17_666 . ?

_shelx_SHELXL_version_number      '2016/3'
_olex2_submission_special_instructions 'No special instructions were received'
