data_a
_audit_creation_date              2016-08-18
_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 In2 Se4'
_chemical_formula_sum             'Eu In2 Se4'
_chemical_formula_weight          697.44
_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'
 'In' 'In' -0.7276 1.3100
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Se' 'Se' -0.0929 2.2259
 '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                    13.4899(7)
_cell_length_b                    21.7475(13)
_cell_length_c                    21.8592(11)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      6412.9(6)
_cell_formula_units_Z             32
_cell_measurement_reflns_used     3290
_cell_measurement_temperature     296(2)
_cell_measurement_theta_max       27.4971
_cell_measurement_theta_min       3.5495
_shelx_estimated_absorpt_T_max    ?
_shelx_estimated_absorpt_T_min    ?
_exptl_absorpt_coefficient_mu     31.487
_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             orange
_exptl_crystal_density_diffrn     5.779
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_description        block
_exptl_crystal_F_000              9504
_exptl_crystal_size_max           0.1
_exptl_crystal_size_mid           0.09
_exptl_crystal_size_min           0.09
_exptl_special_details
;
 ? 
;
_exptl_transmission_factor_max    ?
_exptl_transmission_factor_min    ?
_diffrn_reflns_av_R_equivalents   0.0403
_diffrn_reflns_av_unetI/netI      0.0372
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max        17
_diffrn_reflns_limit_h_min        -17
_diffrn_reflns_limit_k_max        28
_diffrn_reflns_limit_k_min        -22
_diffrn_reflns_limit_l_max        28
_diffrn_reflns_limit_l_min        -22
_diffrn_reflns_number             7650
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full         25.242
_diffrn_reflns_theta_max          27.497
_diffrn_reflns_theta_min          2.006
_diffrn_ambient_temperature       296.15
_diffrn_detector_area_resol_mean  ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type   'Bruker APEX II CCD'  
_diffrn_measurement_method        'phi and omega 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                 1223
_reflns_number_total              1844
_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          2.042
_refine_diff_density_min          -1.457
_refine_diff_density_rms          0.380
_refine_ls_extinction_coef        0.000055(3)
_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    1.093
_refine_ls_hydrogen_treatment     undef
_refine_ls_matrix_type            full
_refine_ls_number_parameters      67
_refine_ls_number_reflns          1844
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0493
_refine_ls_R_factor_gt            0.0285
_refine_ls_restrained_S_all       1.093
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0217P)²+88.2557P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme       calc
_refine_ls_wR_factor_gt           0.0594
_refine_ls_wR_factor_ref          0.0666
_refine_special_details           ?
_olex2_refinement_description
;
;
_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 0.125000 0.125000 0.0132(3) Uani 1 4 d S T P . .
 Eu2 Eu 0.875000 0.12764(2) 0.375000 0.0127(3) Uani 1 2 d S T P . .
 Eu3 Eu 0.875000 0.375000 0.375000 0.0137(3) Uani 1 4 d S T P . .
 In1 In 0.62531(3) 0.25054(3) 0.26106(2) 0.01116(14) Uani 1 1 d . . . . .
 In2 In 0.91176(3) 0.25010(3) 0.19571(2) 0.01165(14) Uani 1 1 d . . . . .
 Se1 Se 0.73236(4) 0.25144(9) 0.16101(3) 0.00897(16) Uani 1 1 d . . . . .
 Se2 Se 0.99873(13) 0.15903(3) 0.25010(12) 0.01092(16) Uani 1 1 d . . . . .
 Se3 Se 0.50130(13) 0.15980(3) 0.24990(12) 0.01119(16) Uani 1 1 d . . . . .
 Se4 Se 0.75932(5) 0.25141(9) 0.34204(3) 0.01062(16) Uani 1 1 d . . . . .


_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 Se1 3.2060(17) . ?
 Eu1 Se1 3.2061(17) 8_544 ?
 Eu1 Se1 3.2061(17) 14_545 ?
 Eu1 Se1 3.2061(17) 11_554 ?
 Eu1 Se3 3.288(2) 8_544 ?
 Eu1 Se3 3.288(2) 11_554 ?
 Eu1 Se3 3.288(2) 14_545 ?
 Eu1 Se3 3.288(2) . ?
 Eu2 Se1 3.2015(17) 32_656 ?
 Eu2 Se1 3.2015(17) 22_655 ?
 Eu2 Se2 3.272(2) . ?
 Eu2 Se2 3.272(2) 3_655 ?
 Eu2 Se3 3.323(2) 14_545 ?
 Eu2 Se3 3.323(2) 16_545 ?
 Eu2 Se4 3.1937(18) . ?
 Eu2 Se4 3.1937(18) 3_655 ?
 Eu3 Se2 3.306(2) 20_766 ?
 Eu3 Se2 3.306(2) 21_755 ?
 Eu3 Se2 3.306(2) 26_565 ?
 Eu3 Se2 3.306(2) 31_556 ?
 Eu3 Se4 3.1902(18) 3_655 ?
 Eu3 Se4 3.1902(18) 4 ?
 Eu3 Se4 3.1902(18) 2_655 ?
 Eu3 Se4 3.1903(18) . ?
 In1 Se1 2.6209(8) . ?
 In1 Se3 2.5985(13) . ?
 In1 Se3 2.6033(14) 21_655 ?
 In1 Se4 2.5302(8) . ?
 In2 In2 3.3618(9) 21_755 ?
 In2 Se1 2.5363(8) . ?
 In2 Se2 2.6013(16) 21_755 ?
 In2 Se2 2.5909(16) . ?
 In2 Se4 2.6207(8) 23_655 ?
 Se1 Eu2 3.2015(17) 26_565 ?
 Se2 Eu3 3.306(2) 21_755 ?
 Se2 In2 2.6013(16) 21_755 ?
 Se3 Eu2 3.323(2) 14_545 ?
 Se3 In1 2.6033(14) 21_655 ?
 Se4 In2 2.6207(8) 31_556 ?

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
 Se1 Eu1 Se1 151.57(3) . 14_545 ?
 Se1 Eu1 Se1 126.29(4) 14_545 11_554 ?
 Se1 Eu1 Se1 61.88(4) . 11_554 ?
 Se1 Eu1 Se1 126.29(4) . 8_544 ?
 Se1 Eu1 Se1 61.88(4) 14_545 8_544 ?
 Se1 Eu1 Se1 151.57(3) 8_544 11_554 ?
 Se1 Eu1 Se3 80.10(2) 8_544 8_544 ?
 Se1 Eu1 Se3 80.10(2) 11_554 11_554 ?
 Se1 Eu1 Se3 129.09(3) 14_545 11_554 ?
 Se1 Eu1 Se3 80.10(2) 14_545 14_545 ?
 Se1 Eu1 Se3 77.13(3) 14_545 8_544 ?
 Se1 Eu1 Se3 129.09(3) 11_554 14_545 ?
 Se1 Eu1 Se3 76.36(2) 11_554 8_544 ?
 Se1 Eu1 Se3 80.10(2) . . ?
 Se1 Eu1 Se3 77.13(3) 8_544 14_545 ?
 Se1 Eu1 Se3 76.37(2) 14_545 . ?
 Se1 Eu1 Se3 77.13(3) . 11_554 ?
 Se1 Eu1 Se3 129.09(3) 8_544 . ?
 Se1 Eu1 Se3 76.36(2) 8_544 11_554 ?
 Se1 Eu1 Se3 77.13(3) 11_554 . ?
 Se1 Eu1 Se3 129.09(3) . 8_544 ?
 Se1 Eu1 Se3 76.36(2) . 14_545 ?
 Se3 Eu1 Se3 119.00(7) . 8_544 ?
 Se3 Eu1 Se3 119.00(7) 14_545 11_554 ?
 Se3 Eu1 Se3 153.39(3) . 11_554 ?
 Se3 Eu1 Se3 67.73(7) . 14_545 ?
 Se3 Eu1 Se3 153.39(3) 8_544 14_545 ?
 Se3 Eu1 Se3 67.73(7) 8_544 11_554 ?
 Se1 Eu2 Se1 61.98(4) 32_656 22_655 ?
 Se1 Eu2 Se2 75.10(2) 22_655 . ?
 Se1 Eu2 Se2 75.10(2) 32_656 3_655 ?
 Se1 Eu2 Se2 127.94(3) 32_656 . ?
 Se1 Eu2 Se2 127.93(3) 22_655 3_655 ?
 Se1 Eu2 Se3 76.14(3) 32_656 14_545 ?
 Se1 Eu2 Se3 76.14(3) 22_655 16_545 ?
 Se1 Eu2 Se3 79.61(2) 22_655 14_545 ?
 Se1 Eu2 Se3 79.61(2) 32_656 16_545 ?
 Se2 Eu2 Se2 155.92(3) . 3_655 ?
 Se2 Eu2 Se3 68.04(7) 3_655 16_545 ?
 Se2 Eu2 Se3 118.44(7) . 16_545 ?
 Se2 Eu2 Se3 118.44(7) 3_655 14_545 ?
 Se2 Eu2 Se3 68.04(7) . 14_545 ?
 Se3 Eu2 Se3 151.64(3) 14_545 16_545 ?
 Se4 Eu2 Se1 152.64(2) 3_655 32_656 ?
 Se4 Eu2 Se1 152.64(2) . 22_655 ?
 Se4 Eu2 Se1 123.84(4) . 32_656 ?
 Se4 Eu2 Se1 123.84(4) 3_655 22_655 ?
 Se4 Eu2 Se2 83.41(3) 3_655 3_655 ?
 Se4 Eu2 Se2 83.41(3) . . ?
 Se4 Eu2 Se2 76.30(3) 3_655 . ?
 Se4 Eu2 Se2 76.30(3) . 3_655 ?
 Se4 Eu2 Se3 129.99(3) 3_655 14_545 ?
 Se4 Eu2 Se3 129.99(3) . 16_545 ?
 Se4 Eu2 Se3 76.72(3) 3_655 16_545 ?
 Se4 Eu2 Se3 76.72(3) . 14_545 ?
 Se4 Eu2 Se4 65.12(4) . 3_655 ?
 Se2 Eu3 Se2 117.96(7) 20_766 21_755 ?
 Se2 Eu3 Se2 154.13(3) 20_766 26_565 ?
 Se2 Eu3 Se2 117.96(7) 26_565 31_556 ?
 Se2 Eu3 Se2 154.13(3) 21_755 31_556 ?
 Se2 Eu3 Se2 68.37(7) 26_565 21_755 ?
 Se2 Eu3 Se2 68.37(7) 20_766 31_556 ?
 Se4 Eu3 Se2 75.29(3) 4 26_565 ?
 Se4 Eu3 Se2 75.51(3) 3_655 20_766 ?
 Se4 Eu3 Se2 82.91(2) 3_655 31_556 ?
 Se4 Eu3 Se2 128.86(3) 3_655 26_565 ?
 Se4 Eu3 Se2 128.86(3) 2_655 31_556 ?
 Se4 Eu3 Se2 75.51(3) . 26_565 ?
 Se4 Eu3 Se2 82.91(2) . 21_755 ?
 Se4 Eu3 Se2 82.91(2) 4 20_766 ?
 Se4 Eu3 Se2 75.29(3) 2_655 20_766 ?
 Se4 Eu3 Se2 75.51(3) 2_655 21_755 ?
 Se4 Eu3 Se2 75.51(3) 4 31_556 ?
 Se4 Eu3 Se2 128.86(3) 4 21_755 ?
 Se4 Eu3 Se2 75.29(3) . 31_556 ?
 Se4 Eu3 Se2 75.29(3) 3_655 21_755 ?
 Se4 Eu3 Se2 82.91(2) 2_655 26_565 ?
 Se4 Eu3 Se2 128.86(3) . 20_766 ?
 Se4 Eu3 Se4 153.90(3) 4 3_655 ?
 Se4 Eu3 Se4 121.43(4) 4 . ?
 Se4 Eu3 Se4 65.20(4) 2_655 4 ?
 Se4 Eu3 Se4 153.90(3) 2_655 . ?
 Se4 Eu3 Se4 121.43(4) 2_655 3_655 ?
 Se4 Eu3 Se4 65.20(4) 3_655 . ?
 Se3 In1 Se1 106.20(6) 21_655 . ?
 Se3 In1 Se1 106.39(6) . . ?
 Se3 In1 Se3 97.92(2) . 21_655 ?
 Se4 In1 Se1 100.96(3) . . ?
 Se4 In1 Se3 121.84(6) . 21_655 ?
 Se4 In1 Se3 122.10(6) . . ?
 Se1 In2 In2 152.48(3) . 21_755 ?
 Se1 In2 Se2 125.32(6) . . ?
 Se1 In2 Se2 124.78(6) . 21_755 ?
 Se1 In2 Se4 102.75(2) . 23_655 ?
 Se2 In2 In2 49.78(4) . 21_755 ?
 Se2 In2 In2 49.51(4) 21_755 21_755 ?
 Se2 In2 Se2 99.30(2) . 21_755 ?
 Se2 In2 Se4 99.80(6) 21_755 23_655 ?
 Se2 In2 Se4 99.19(6) . 23_655 ?
 Se4 In2 In2 104.76(2) 23_655 21_755 ?
 Eu2 Se1 Eu1 118.069(19) 26_565 . ?
 In1 Se1 Eu1 87.11(4) . . ?
 In1 Se1 Eu2 87.84(4) . 26_565 ?
 In2 Se1 Eu1 119.64(6) . . ?
 In2 Se1 Eu2 121.00(6) . 26_565 ?
 In2 Se1 In1 106.03(3) . . ?
 Eu2 Se2 Eu3 155.02(2) . 21_755 ?
 In2 Se2 Eu2 108.14(6) . . ?
 In2 Se2 Eu2 90.88(7) 21_755 . ?
 In2 Se2 Eu3 91.43(7) . 21_755 ?
 In2 Se2 Eu3 107.91(6) 21_755 21_755 ?
 In2 Se2 In2 80.70(2) . 21_755 ?
 Eu1 Se3 Eu2 152.51(2) . 14_545 ?
 In1 Se3 Eu1 115.40(8) 21_655 . ?
 In1 Se3 Eu1 85.76(5) . . ?
 In1 Se3 Eu2 116.03(8) . 14_545 ?
 In1 Se3 Eu2 85.58(5) 21_655 14_545 ?
 In1 Se3 In1 82.08(2) . 21_655 ?
 Eu3 Se4 Eu2 114.84(2) . . ?
 In1 Se4 Eu2 120.04(6) . . ?
 In1 Se4 Eu3 120.92(7) . . ?
 In1 Se4 In2 104.24(3) . 31_556 ?
 In2 Se4 Eu2 92.28(4) 31_556 . ?
 In2 Se4 Eu3 93.50(4) 31_556 . ?

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