#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/03/2200377.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2200377
loop_
_publ_author_name
'Johrendt, Dirk'
'Pocha, Regina'
_publ_section_title
;
 Europium thiosilicate at 100K
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i57
_journal_page_last               i59
_journal_paper_doi               10.1107/S1600536801010376
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'Eu2 Si S4'
_chemical_formula_structural     'Eu2 Si S4'
_chemical_formula_sum            'Eu2 S4 Si'
_chemical_formula_weight         460.25
_chemical_name_systematic
;
Europiumtetrathiosilicate(IV)
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 108.29(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.5240(10)
_cell_length_b                   6.5910(10)
_cell_length_c                   8.205(2)
_cell_measurement_reflns_used    3437
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      3
_cell_volume                     334.99(12)
_computing_cell_refinement       'IPDS Software'
_computing_data_collection       'IPDS Software (Stoe & Cie, 1998)'
_computing_data_reduction        'IPDS Software'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1998)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 50
_diffrn_measured_fraction_theta_full .967
_diffrn_measured_fraction_theta_max .967
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .1062
_diffrn_reflns_av_sigmaI/netI    .0455
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5587
_diffrn_reflns_theta_full        30.35
_diffrn_reflns_theta_max         30.35
_diffrn_reflns_theta_min         2.61
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    19.844
_exptl_absorpt_correction_T_max  .1428
_exptl_absorpt_correction_T_min  .0749
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 1998)'
_exptl_crystal_colour            'dark yellow'
_exptl_crystal_density_diffrn    4.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             408
_exptl_crystal_size_max          .09
_exptl_crystal_size_mid          .08
_exptl_crystal_size_min          .07
_refine_diff_density_max         1.824
_refine_diff_density_min         -1.549
_refine_ls_extinction_coef       .0051(7)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_matrix_type           full
_refine_ls_number_parameters     41
_refine_ls_number_reflns         1062
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          .0529
_refine_ls_R_factor_gt           .0445
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0350P)²+1.9742P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0715
_reflns_number_gt                890
_reflns_number_total             1062
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            br6024.cif
_cod_data_source_block           I
_cod_original_cell_volume        334.99(11)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               2200377
_cod_database_fobs_code          2200377
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
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_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'
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
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
