##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
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#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
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data_Eu2SiS4
_audit_creation_method     'from SHELXL97 CIF and IUCr SHELXL97-template'
_journal_date_recd_electronic     2001-06-15
_journal_date_accepted     2001-06-21
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2001
_journal_volume     57
_journal_issue      7
_journal_page_first     i57
_journal_page_last     i59
_journal_paper_category     EI
_publ_contact_author_name     'Priv. Doz. Dr Dirk Johrendt'
_publ_contact_author_address
;
Institut fur Anorganische Chemie und Strukturchemie II
Heinrich-Heine-Universitat Dusseldorf
Universitatsstrasse 1
40225 Dusseldorf
Germany
;
_publ_contact_author_email     johrendt@uni-duesseldorf.de
_publ_contact_author_fax     '049 211 81-14146'
_publ_contact_author_phone     '049 211 81-13068'
_publ_section_title
;
Europium thiosilicate at 100 K
;
loop_
    _publ_author_name
    _publ_author_address
    'Johrendt, Dirk'
;
Institut für Anorganische Chemie und Strukturchemie II
Heinrich-Heine-Universität Düsseldorf
Universitätsstrasse 1
40225 Düsseldorf
Germany
;
    'Pocha, Regina'
;
Institut für Anorganische Chemie und Strukturchemie II
Heinrich-Heine-Universität Düsseldorf
Universitätsstrasse 1
40225 Düsseldorf
Germany
;
data_I
_chemical_name_systematic
;
Europiumtetrathiosilicate(IV)
;
_chemical_formula_sum     'Eu2 S4 Si'
_chemical_formula_structural     'Eu2 Si S4'
_chemical_formula_iupac     'Eu2 Si S4'
_chemical_formula_weight     460.25
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21/m'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y+1/2, -z'
    '-x, -y, -z'
    'x, -y-1/2, z'
_cell_length_a     6.5240(10)
_cell_length_b     6.5910(10)
_cell_length_c     8.205(2)
_cell_angle_alpha     90.00
_cell_angle_beta     108.29(3)
_cell_angle_gamma     90.00
_cell_volume     334.99(11)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     3437
_cell_measurement_theta_min     3
_cell_measurement_theta_max     30
_cell_measurement_temperature     100(2)
_exptl_crystal_description     'irregular'
_exptl_crystal_colour     'dark yellow'
_exptl_crystal_size_max      .09
_exptl_crystal_size_mid      .08
_exptl_crystal_size_min      .07
_exptl_crystal_density_diffrn     4.563
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     408
_exptl_absorpt_coefficient_mu     19.844
_exptl_absorpt_correction_type     'gaussian'
_exptl_absorpt_process_details     '(X-RED; Stoe & Cie, 1998)'
_exptl_absorpt_correction_T_min      .0749
_exptl_absorpt_correction_T_max      .1428
_exptl_special_details
;
 ?
;
_diffrn_ambient_temperature     100(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength      .71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Stoe IPDS'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     50
_diffrn_reflns_number     5587
_diffrn_reflns_av_R_equivalents      .1062
_diffrn_reflns_av_sigmaI/netI      .0455
_diffrn_reflns_theta_min     2.61
_diffrn_reflns_theta_max     30.35
_diffrn_reflns_theta_full     30.35
_diffrn_measured_fraction_theta_max      .967
_diffrn_measured_fraction_theta_full      .967
_diffrn_reflns_limit_h_min     -9
_diffrn_reflns_limit_h_max     9
_diffrn_reflns_limit_k_min     -9
_diffrn_reflns_limit_k_max     9
_diffrn_reflns_limit_l_min     -11
_diffrn_reflns_limit_l_max     11
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     0
_reflns_number_total     1062
_reflns_number_gt     890
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all      .0529
_refine_ls_R_factor_gt      .0445
_refine_ls_wR_factor_ref      .0715
_refine_ls_goodness_of_fit_ref     1.131
_refine_ls_restrained_S_all     1.131
_refine_ls_number_reflns     1062
_refine_ls_number_parameters     41
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     .
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
     'calc w = 1/[σ²(Fo²)+(0.0350P)²+1.9742P] where P = (Fo²+2Fc²)/3'
_refine_ls_shift/su_max     <0.001
_refine_ls_shift/su_mean      .000
_refine_diff_density_max     1.824
_refine_diff_density_min     -1.549
_refine_ls_extinction_method     SHELXL97
_refine_ls_extinction_coef      .0051(7)
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'Si' 'Si'  .0817  .0704
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'S' 'S'  .1246  .1234
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Eu' 'Eu'  -.1578 3.6682
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'IPDS Software (Stoe & Cie, 1998)'
_computing_cell_refinement     'IPDS Software'
_computing_data_reduction     'IPDS Software'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1990)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'DIAMOND (Brandenburg, 1998)'
_computing_publication_material     'SHELXL97'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    _atom_site_type_symbol
    Eu1  .71526(6)  .2500  .04825(5)  .00950(15) Uani d S 1 . . Eu
    Eu2  .77759(7)  .2500  .57195(5)  .00969(15) Uani d S 1 . . Eu
    Si1  .2807(4)  .2500  .2040(3)  .0084(4) Uani d S 1 . . Si
    S1  .1140(3)  .2500  -.0638(3)  .0122(4) Uani d S 1 . . S
    S2  .0833(3)  .2500  .3663(3)  .0111(4) Uani d S 1 . . S
    S3  .4948(2)  -.0010(2)  .26449(18)  .0099(3) Uani d . 1 . . S
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
    Eu1  .0081(2)  .0127(2)  .0084(2)  .000  .00357(15)  .000
    Eu2  .0087(2)  .0124(2)  .0089(2)  .000  .00405(15)  .000
    Si1  .0076(9)  .0084(9)  .0101(10)  .000  .0043(8)  .000
    S1  .0102(9)  .0168(9)  .0106(9)  .000  .0048(7)  .000
    S2  .0093(9)  .0166(9)  .0083(9)  .000  .0041(7)  .000
    S3  .0107(6)  .0085(6)  .0115(6)  .0012(5)  .0046(5)  .0013(5)
_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_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Eu1 S2 1_655 2.940(2) y
    Eu1 S3 3_655 2.9914(16) y
    Eu1 S3 2_655 2.9914(16) y
    Eu1 S1 1_655 3.018(2) y
    Eu1 S3 . 3.0912(16) y
    Eu1 S3 4_565 3.0912(16) y
    Eu1 Si1 . 3.456(2) n
    Eu1 S1 3_665 3.4683(8) y
    Eu1 S1 3_655 3.4683(8) y
    Eu1 Si1 1_655 3.504(3) n
    Eu1 Eu2 1_554 4.0541(11) n
    Eu1 Eu2 . 4.1872(12) n
    Eu2 S2 1_655 2.990(2) y
    Eu2 S3 3_656 3.0247(15) y
    Eu2 S3 2_656 3.0247(15) y
    Eu2 S3 . 3.0958(17) y
    Eu2 S3 4_565 3.0958(17) y
    Eu2 S1 1_656 3.104(2) y
    Eu2 S2 3_666 3.4134(7) y
    Eu2 S2 3_656 3.4134(7) y
    Eu2 Eu1 1_556 4.0541(11) n
    Si1 S3 4_565 2.121(2) y
    Si1 S3 . 2.121(2) y
    Si1 S2 . 2.123(3) y
    Si1 S1 . 2.124(3) y
    Si1 Eu1 1_455 3.504(3) n
    S1 Eu1 1_455 3.018(2) n
    S1 Eu2 1_454 3.104(2) n
    S1 Eu1 3_665 3.4683(8) n
    S1 Eu1 3_655 3.4683(8) n
    S2 Eu1 1_455 2.940(2) n
    S2 Eu2 1_455 2.990(2) n
    S2 Eu2 3_666 3.4134(7) n
    S2 Eu2 3_656 3.4134(7) n
    S3 Eu1 3_655 2.9914(16) n
    S3 Eu2 3_656 3.0247(15) n
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    S2 Eu1 S3 1_655 3_655 142.01(4) n
    S2 Eu1 S3 1_655 2_655 142.01(4) n
    S3 Eu1 S3 3_655 2_655 66.54(6) n
    S2 Eu1 S1 1_655 1_655 74.24(6) n
    S3 Eu1 S1 3_655 1_655 86.87(5) n
    S3 Eu1 S1 2_655 1_655 86.87(5) n
    S2 Eu1 S3 1_655 . 83.57(5) n
    S3 Eu1 S3 3_655 . 91.62(4) n
    S3 Eu1 S3 2_655 . 127.99(3) n
    S1 Eu1 S3 1_655 . 140.84(4) n
    S2 Eu1 S3 1_655 4_565 83.57(5) n
    S3 Eu1 S3 3_655 4_565 127.99(3) n
    S3 Eu1 S3 2_655 4_565 91.62(4) n
    S1 Eu1 S3 1_655 4_565 140.84(4) n
    S3 Eu1 S3 . 4_565 64.71(5) n
    S2 Eu1 Si1 1_655 . 102.01(6) n
    S3 Eu1 Si1 3_655 . 96.26(5) n
    S3 Eu1 Si1 2_655 . 96.26(5) n
    S1 Eu1 Si1 1_655 . 176.25(6) n
    S3 Eu1 Si1 . . 37.28(3) n
    S3 Eu1 Si1 4_565 . 37.28(3) n
    S2 Eu1 S1 1_655 3_665 78.69(4) n
    S3 Eu1 S1 3_655 3_665 127.46(5) n
    S3 Eu1 S1 2_655 3_665 64.25(5) n
    S1 Eu1 S1 1_655 3_665 73.35(4) n
    S3 Eu1 S1 . 3_665 133.59(5) n
    S3 Eu1 S1 4_565 3_665 70.88(4) n
    Si1 Eu1 S1 . 3_665 106.13(4) n
    S2 Eu1 S1 1_655 3_655 78.69(4) n
    S3 Eu1 S1 3_655 3_655 64.25(5) n
    S3 Eu1 S1 2_655 3_655 127.46(5) n
    S1 Eu1 S1 1_655 3_655 73.35(4) n
    S3 Eu1 S1 . 3_655 70.88(4) n
    S3 Eu1 S1 4_565 3_655 133.59(5) n
    Si1 Eu1 S1 . 3_655 106.13(4) n
    S1 Eu1 S1 3_665 3_655 143.68(7) n
    S2 Eu1 Si1 1_655 1_655 37.18(6) n
    S3 Eu1 Si1 3_655 1_655 117.34(5) n
    S3 Eu1 Si1 2_655 1_655 117.34(5) n
    S1 Eu1 Si1 1_655 1_655 37.06(6) n
    S3 Eu1 Si1 . 1_655 114.63(5) n
    S3 Eu1 Si1 4_565 1_655 114.63(5) n
    Si1 Eu1 Si1 . 1_655 139.19(8) n
    S1 Eu1 Si1 3_665 1_655 72.38(3) n
    S1 Eu1 Si1 3_655 1_655 72.38(3) n
    S2 Eu1 Eu2 1_655 1_554 123.68(5) n
    S3 Eu1 Eu2 3_655 1_554 47.98(3) n
    S3 Eu1 Eu2 2_655 1_554 47.98(3) n
    S1 Eu1 Eu2 1_655 1_554 49.44(5) n
    S3 Eu1 Eu2 . 1_554 139.36(3) n
    S3 Eu1 Eu2 4_565 1_554 139.36(3) n
    Si1 Eu1 Eu2 . 1_554 134.31(5) n
    S1 Eu1 Eu2 3_665 1_554 84.67(4) n
    S1 Eu1 Eu2 3_655 1_554 84.67(4) n
    Si1 Eu1 Eu2 1_655 1_554 86.50(5) n
    S2 Eu1 Eu2 1_655 . 45.56(5) n
    S3 Eu1 Eu2 3_655 . 138.69(3) n
    S3 Eu1 Eu2 2_655 . 138.69(3) n
    S1 Eu1 Eu2 1_655 . 119.80(5) n
    S3 Eu1 Eu2 . . 47.45(3) n
    S3 Eu1 Eu2 4_565 . 47.45(3) n
    Si1 Eu1 Eu2 . . 56.45(5) n
    S1 Eu1 Eu2 3_665 . 92.05(4) n
    S1 Eu1 Eu2 3_655 . 92.05(4) n
    Si1 Eu1 Eu2 1_655 . 82.74(5) n
    Eu2 Eu1 Eu2 1_554 . 169.243(17) n
    S2 Eu2 S3 1_655 3_656 147.07(3) n
    S2 Eu2 S3 1_655 2_656 147.07(3) n
    S3 Eu2 S3 3_656 2_656 65.72(6) n
    S2 Eu2 S3 1_655 . 82.69(5) n
    S3 Eu2 S3 3_656 . 77.80(4) n
    S3 Eu2 S3 2_656 . 111.63(3) n
    S2 Eu2 S3 1_655 4_565 82.69(5) n
    S3 Eu2 S3 3_656 4_565 111.63(3) n
    S3 Eu2 S3 2_656 4_565 77.80(4) n
    S3 Eu2 S3 . 4_565 64.61(6) n
    S2 Eu2 S1 1_655 1_656 98.52(6) n
    S3 Eu2 S1 3_656 1_656 84.78(5) n
    S3 Eu2 S1 2_656 1_656 84.78(5) n
    S3 Eu2 S1 . 1_656 147.70(3) n
    S3 Eu2 S1 4_565 1_656 147.70(3) n
    S2 Eu2 S2 1_655 3_666 83.71(4) n
    S3 Eu2 S2 3_656 3_666 128.59(5) n
    S3 Eu2 S2 2_656 3_666 64.92(4) n
    S3 Eu2 S2 . 3_666 134.39(4) n
    S3 Eu2 S2 4_565 3_666 70.59(5) n
    S1 Eu2 S2 1_656 3_666 77.43(4) n
    S2 Eu2 S2 1_655 3_656 83.71(4) n
    S3 Eu2 S2 3_656 3_656 64.92(4) n
    S3 Eu2 S2 2_656 3_656 128.59(5) n
    S3 Eu2 S2 . 3_656 70.59(5) n
    S3 Eu2 S2 4_565 3_656 134.39(4) n
    S1 Eu2 S2 1_656 3_656 77.43(4) n
    S2 Eu2 S2 3_666 3_656 149.79(7) n
    S2 Eu2 Eu1 1_655 1_556 146.16(5) n
    S3 Eu2 Eu1 3_656 1_556 47.29(3) n
    S3 Eu2 Eu1 2_656 1_556 47.29(3) n
    S3 Eu2 Eu1 . 1_556 124.83(3) n
    S3 Eu2 Eu1 4_565 1_556 124.83(3) n
    S1 Eu2 Eu1 1_656 1_556 47.63(4) n
    S2 Eu2 Eu1 3_666 1_556 87.67(4) n
    S2 Eu2 Eu1 3_656 1_556 87.67(4) n
    S2 Eu2 Eu1 1_655 . 44.60(4) n
    S3 Eu2 Eu1 3_656 . 125.03(3) n
    S3 Eu2 Eu1 2_656 . 125.03(3) n
    S3 Eu2 Eu1 . . 47.36(3) n
    S3 Eu2 Eu1 4_565 . 47.36(3) n
    S1 Eu2 Eu1 1_656 . 143.12(4) n
    S2 Eu2 Eu1 3_666 . 95.05(4) n
    S2 Eu2 Eu1 3_656 . 95.05(4) n
    Eu1 Eu2 Eu1 1_556 . 169.243(17) n
    S3 Si1 S3 4_565 . 102.51(13) y
    S3 Si1 S2 4_565 . 109.74(9) y
    S3 Si1 S2 . . 109.74(9) y
    S3 Si1 S1 4_565 . 109.14(9) y
    S3 Si1 S1 . . 109.14(9) y
    S2 Si1 S1 . . 115.75(14) y
    S3 Si1 Eu1 4_565 . 61.97(7) n
    S3 Si1 Eu1 . . 61.97(7) n
    S2 Si1 Eu1 . . 163.99(12) n
    S1 Si1 Eu1 . . 80.25(9) n
    S3 Si1 Eu1 4_565 1_455 128.74(6) n
    S3 Si1 Eu1 . 1_455 128.74(6) n
    S2 Si1 Eu1 . 1_455 56.82(8) n
    S1 Si1 Eu1 . 1_455 58.94(9) n
    Eu1 Si1 Eu1 . 1_455 139.19(8) n
    Si1 S1 Eu1 . 1_455 84.00(10) n
    Si1 S1 Eu2 . 1_454 166.93(12) n
    Eu1 S1 Eu2 1_455 1_454 82.92(6) n
    Si1 S1 Eu1 . 3_665 84.71(5) n
    Eu1 S1 Eu1 1_455 3_665 106.65(4) n
    Eu2 S1 Eu1 1_454 3_665 99.05(4) n
    Si1 S1 Eu1 . 3_655 84.71(5) n
    Eu1 S1 Eu1 1_455 3_655 106.65(4) n
    Eu2 S1 Eu1 1_454 3_655 99.05(4) n
    Eu1 S1 Eu1 3_665 3_655 143.68(7) n
    Si1 S2 Eu1 . 1_455 86.00(9) n
    Si1 S2 Eu2 . 1_455 175.84(11) n
    Eu1 S2 Eu2 1_455 1_455 89.84(6) n
    Si1 S2 Eu2 . 3_666 84.71(4) n
    Eu1 S2 Eu2 1_455 3_666 103.69(4) n
    Eu2 S2 Eu2 1_455 3_666 96.29(4) n
    Si1 S2 Eu2 . 3_656 84.71(4) n
    Eu1 S2 Eu2 1_455 3_656 103.69(4) n
    Eu2 S2 Eu2 1_455 3_656 96.29(4) n
    Eu2 S2 Eu2 3_666 3_656 149.79(7) n
    Si1 S3 Eu1 . 3_655 97.84(8) n
    Si1 S3 Eu2 . 3_656 95.25(8) n
    Eu1 S3 Eu2 3_655 3_656 84.73(4) n
    Si1 S3 Eu1 . . 80.75(7) n
    Eu1 S3 Eu1 3_655 . 88.38(4) n
    Eu2 S3 Eu1 3_656 . 171.50(5) n
    Si1 S3 Eu2 . . 87.37(7) n
    Eu1 S3 Eu2 3_655 . 170.97(5) n
    Eu2 S3 Eu2 3_656 . 102.20(4) n
    Eu1 S3 Eu2 . . 85.18(4) n
