#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/23/2202360.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_2202360
loop_
_publ_author_name
'Wu, Yuandong'
'Näther, Christian'
'Bensch, Wolfgang'
_publ_section_title
;
 Cs₄Ge₂S₈
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i137
_journal_page_last               i138
_journal_paper_doi               10.1107/S1600536803018695
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'Cs4 Ge2 S8'
_chemical_formula_moiety         'Cs4 Ge2 S8'
_chemical_formula_sum            'Cs4 Ge2 S8'
_chemical_formula_weight         933.42
_chemical_name_systematic
;
Tetracaesium digermanium octasulfide
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 122.430(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.721(2)
_cell_length_b                   7.3640(10)
_cell_length_c                   9.8200(10)
_cell_measurement_reflns_used    108
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19
_cell_measurement_theta_min      14
_cell_volume                     898.5(2)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1990)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1990)'
_computing_molecular_graphics    'XP in SHELXTL (Bruker, 1998)'
_computing_publication_material  'CIFTAB in SHELXTL'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Phillips PW1100 four-circle'
_diffrn_measurement_method       ω/θ
_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  0.034
_diffrn_reflns_av_sigmaI/netI    0.025
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4059
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         2.46
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  120
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    12.228
_exptl_absorpt_correction_T_max  0.480
_exptl_absorpt_correction_T_min  0.322
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE; Stoe & Cie, 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    3.450
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.92
_refine_diff_density_min         -0.87
_refine_ls_extinction_coef       0.00151(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     41
_refine_ls_number_reflns         1417
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.028
_refine_ls_R_factor_gt           0.021
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0206P)²+2.6105P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.050
_refine_ls_wR_factor_ref         0.051
_reflns_number_gt                1244
_reflns_number_total             1417
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt6330.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               2202360
_cod_database_fobs_code          2202360
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Cs1 0.16369(2) 0.0000 0.28823(4) 0.03154(9) Uani d S 1 . . Cs
Cs2 0.41590(2) 0.0000 0.15007(3) 0.03007(9) Uani d S 1 . . Cs
Ge1 0.15583(4) 0.0000 0.70131(5) 0.02168(10) Uani d S 1 . . Ge
S1 0.31312(10) 0.0000 0.73583(14) 0.0323(2) Uani d S 1 . . S
S2 0.12490(9) 0.0000 0.89111(13) 0.0283(2) Uani d S 1 . . S
S3 0.07944(6) 0.24278(10) 0.53104(9) 0.02617(15) 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
S S 0.1246 0.1234 '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'
Cs Cs -0.3680 2.1192 '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 Cs1 S2 5_556 1_554 90.56(3) n
S2 Cs1 S3 5_556 . 66.48(2) n
S2 Cs1 S3 1_554 . 141.450(18) n
S2 Cs1 S3 5_556 6 66.48(2) n
S2 Cs1 S3 1_554 6 141.450(18) n
S3 Cs1 S3 . 6 58.02(2) n
S2 Cs1 S1 5_556 . 111.80(3) n
S2 Cs1 S1 1_554 . 157.64(3) n
S3 Cs1 S1 . . 54.95(2) n
S3 Cs1 S1 6 . 54.95(2) n
S2 Cs1 S1 5_556 7_556 95.326(18) n
S2 Cs1 S1 1_554 7_556 84.174(18) n
S3 Cs1 S1 . 7_556 68.59(2) n
S3 Cs1 S1 6 7_556 126.56(2) n
S1 Cs1 S1 . 7_556 93.379(19) n
S2 Cs1 S1 5_556 7_546 95.326(18) n
S2 Cs1 S1 1_554 7_546 84.174(18) n
S3 Cs1 S1 . 7_546 126.56(2) n
S3 Cs1 S1 6 7_546 68.59(2) n
S1 Cs1 S1 . 7_546 93.379(19) n
S1 Cs1 S1 7_556 7_546 164.27(4) n
S2 Cs1 S3 5_556 7_556 149.192(13) n
S2 Cs1 S3 1_554 7_556 92.67(2) n
S3 Cs1 S3 . 7_556 93.036(19) n
S3 Cs1 S3 6 7_556 123.149(15) n
S1 Cs1 S3 . 7_556 68.28(2) n
S1 Cs1 S3 7_556 7_556 54.65(2) n
S1 Cs1 S3 7_546 7_556 115.48(2) n
S2 Cs1 S3 5_556 4_546 149.192(13) n
S2 Cs1 S3 1_554 4_546 92.67(2) n
S3 Cs1 S3 . 4_546 123.149(15) n
S3 Cs1 S3 6 4_546 93.036(19) n
S1 Cs1 S3 . 4_546 68.28(2) n
S1 Cs1 S3 7_556 4_546 115.48(2) n
S1 Cs1 S3 7_546 4_546 54.65(2) n
S3 Cs1 S3 7_556 4_546 61.22(3) n
S2 Cs1 Ge1 5_556 . 80.44(2) n
S2 Cs1 Ge1 1_554 . 171.00(2) n
S3 Cs1 Ge1 . . 33.523(13) n
S3 Cs1 Ge1 6 . 33.523(13) n
S1 Cs1 Ge1 . . 31.359(19) n
S1 Cs1 Ge1 7_556 . 96.582(18) n
S1 Cs1 Ge1 7_546 . 96.582(18) n
S3 Cs1 Ge1 7_556 . 95.069(17) n
S3 Cs1 Ge1 4_546 . 95.069(17) n
S2 Cs1 Cs2 5_556 . 141.31(2) n
S2 Cs1 Cs2 1_554 . 50.75(2) n
S3 Cs1 Cs2 . . 142.933(13) n
S3 Cs1 Cs2 6 . 142.933(13) n
S1 Cs1 Cs2 . . 106.89(2) n
S1 Cs1 Cs2 7_556 . 82.222(18) n
S1 Cs1 Cs2 7_546 . 82.222(18) n
S3 Cs1 Cs2 7_556 . 50.508(14) n
S3 Cs1 Cs2 4_546 . 50.508(14) n
Ge1 Cs1 Cs2 . . 138.250(13) n
S2 Cs1 Cs2 5_556 3_445 49.631(7) n
S2 Cs1 Cs2 1_554 3_445 92.188(15) n
S3 Cs1 Cs2 . 3_445 94.928(16) n
S3 Cs1 Cs2 6 3_445 49.277(14) n
S1 Cs1 Cs2 . 3_445 102.179(15) n
S1 Cs1 Cs2 7_556 3_445 144.82(2) n
S1 Cs1 Cs2 7_546 3_445 46.311(19) n
S3 Cs1 Cs2 7_556 3_445 160.418(13) n
S3 Cs1 Cs2 4_546 3_445 99.610(16) n
Ge1 Cs1 Cs2 . 3_445 82.011(10) n
Cs2 Cs1 Cs2 . 3_445 121.699(8) n
S1 Cs2 S1 1_554 5_656 94.58(3) n
S1 Cs2 S2 1_554 1_554 64.70(3) n
S1 Cs2 S2 5_656 1_554 159.28(3) n
S1 Cs2 S3 1_554 7_556 143.108(16) n
S1 Cs2 S3 5_656 7_556 103.40(2) n
S2 Cs2 S3 1_554 7_556 94.23(2) n
S1 Cs2 S3 1_554 4_546 143.108(16) n
S1 Cs2 S3 5_656 4_546 103.40(2) n
S2 Cs2 S3 1_554 4_546 94.23(2) n
S3 Cs2 S3 7_556 4_546 62.93(2) n
S1 Cs2 S3 1_554 8 144.695(16) n
S1 Cs2 S3 5_656 8 70.52(2) n
S2 Cs2 S3 1_554 8 126.31(2) n
S3 Cs2 S3 7_556 8 32.88(2) n
S3 Cs2 S3 4_546 8 72.19(2) n
S1 Cs2 S3 1_554 3_545 144.695(16) n
S1 Cs2 S3 5_656 3_545 70.52(2) n
S2 Cs2 S3 1_554 3_545 126.31(2) n
S3 Cs2 S3 7_556 3_545 72.19(2) n
S3 Cs2 S3 4_546 3_545 32.88(2) n
S3 Cs2 S3 8 3_545 61.51(3) n
S1 Cs2 S2 1_554 7_546 85.963(18) n
S1 Cs2 S2 5_656 7_546 97.128(18) n
S2 Cs2 S2 1_554 7_546 82.095(18) n
S3 Cs2 S2 7_556 7_546 122.55(2) n
S3 Cs2 S2 4_546 7_546 60.27(2) n
S3 Cs2 S2 8 7_546 126.58(2) n
S3 Cs2 S2 3_545 7_546 65.35(2) n
S1 Cs2 S2 1_554 7_556 85.963(18) n
S1 Cs2 S2 5_656 7_556 97.128(18) n
S2 Cs2 S2 1_554 7_556 82.095(18) n
S3 Cs2 S2 7_556 7_556 60.27(2) n
S3 Cs2 S2 4_546 7_556 122.55(2) n
S3 Cs2 S2 8 7_556 65.35(2) n
S3 Cs2 S2 3_545 7_556 126.58(2) n
S2 Cs2 S2 7_546 7_556 164.12(4) n
S1 Cs2 Ge1 1_554 1_554 32.52(2) n
S1 Cs2 Ge1 5_656 1_554 127.10(2) n
S2 Cs2 Ge1 1_554 1_554 32.183(19) n
S3 Cs2 Ge1 7_556 1_554 120.997(16) n
S3 Cs2 Ge1 4_546 1_554 120.997(16) n
S3 Cs2 Ge1 8 1_554 146.395(13) n
S3 Cs2 Ge1 3_545 1_554 146.395(13) n
S2 Cs2 Ge1 7_546 1_554 82.920(18) n
S2 Cs2 Ge1 7_556 1_554 82.920(18) n
S1 Cs2 Ge1 1_554 7_556 111.300(11) n
S1 Cs2 Ge1 5_656 7_556 109.581(12) n
S2 Cs2 Ge1 1_554 7_556 79.919(12) n
S3 Cs2 Ge1 7_556 7_556 32.198(13) n
S3 Cs2 Ge1 4_546 7_556 92.783(16) n
S3 Cs2 Ge1 8 7_556 50.477(14) n
S3 Cs2 Ge1 3_545 7_556 103.899(16) n
S2 Cs2 Ge1 7_546 7_556 146.205(19) n
S2 Cs2 Ge1 7_556 7_556 29.921(17) n
Ge1 Cs2 Ge1 1_554 7_556 96.311(9) n
S1 Cs2 Ge1 1_554 7_546 111.300(11) n
S1 Cs2 Ge1 5_656 7_546 109.581(12) n
S2 Cs2 Ge1 1_554 7_546 79.919(12) n
S3 Cs2 Ge1 7_556 7_546 92.783(16) n
S3 Cs2 Ge1 4_546 7_546 32.198(13) n
S3 Cs2 Ge1 8 7_546 103.899(16) n
S3 Cs2 Ge1 3_545 7_546 50.477(14) n
S2 Cs2 Ge1 7_546 7_546 29.921(17) n
S2 Cs2 Ge1 7_556 7_546 146.205(19) n
Ge1 Cs2 Ge1 1_554 7_546 96.311(9) n
Ge1 Cs2 Ge1 7_556 7_546 117.983(14) n
S2 Ge1 S1 . . 125.13(5) y
S2 Ge1 S3 . 6 112.65(3) y
S1 Ge1 S3 . 6 100.40(3) y
S2 Ge1 S3 . . 112.65(3) y
S1 Ge1 S3 . . 100.40(3) y
S3 Ge1 S3 6 . 102.71(4) y
S2 Ge1 Cs2 . 1_556 64.26(4) n
S1 Ge1 Cs2 . 1_556 60.86(3) n
S3 Ge1 Cs2 6 1_556 127.60(2) n
S3 Ge1 Cs2 . 1_556 127.60(2) n
S2 Ge1 Cs1 . . 171.03(4) n
S1 Ge1 Cs1 . . 63.85(4) n
S3 Ge1 Cs1 6 . 62.80(2) n
S3 Ge1 Cs1 . . 62.80(2) n
Cs2 Ge1 Cs1 1_556 . 124.710(15) n
S2 Ge1 Cs2 . 7_556 59.926(8) n
S1 Ge1 Cs2 . 7_556 112.711(15) n
S3 Ge1 Cs2 6 7_556 143.47(3) n
S3 Ge1 Cs2 . 7_556 57.64(2) n
Cs2 Ge1 Cs2 1_556 7_556 83.689(9) n
Cs1 Ge1 Cs2 . 7_556 118.446(7) n
S2 Ge1 Cs2 . 7_546 59.927(8) n
S1 Ge1 Cs2 . 7_546 112.711(15) n
S3 Ge1 Cs2 6 7_546 57.64(2) n
S3 Ge1 Cs2 . 7_546 143.47(3) n
Cs2 Ge1 Cs2 1_556 7_546 83.689(9) n
Cs1 Ge1 Cs2 . 7_546 118.446(7) n
Cs2 Ge1 Cs2 7_556 7_546 117.983(14) n
Ge1 S1 Cs2 . 1_556 86.62(4) n
Ge1 S1 Cs2 . 5_656 172.04(5) n
Cs2 S1 Cs2 1_556 5_656 85.42(3) n
Ge1 S1 Cs1 . . 84.79(4) n
Cs2 S1 Cs1 1_556 . 171.41(4) n
Cs2 S1 Cs1 5_656 . 103.17(3) n
Ge1 S1 Cs1 . 7_556 96.758(18) n
Cs2 S1 Cs1 1_556 7_556 94.400(19) n
Cs2 S1 Cs1 5_656 7_556 83.865(18) n
Cs1 S1 Cs1 . 7_556 86.621(19) n
Ge1 S1 Cs1 . 7_546 96.758(18) n
Cs2 S1 Cs1 1_556 7_546 94.400(19) n
Cs2 S1 Cs1 5_656 7_546 83.865(18) n
Cs1 S1 Cs1 . 7_546 86.621(19) n
Cs1 S1 Cs1 7_556 7_546 164.27(4) n
Ge1 S2 Cs1 . 5_556 108.54(4) n
Ge1 S2 Cs2 . 1_556 83.55(4) n
Cs1 S2 Cs2 5_556 1_556 167.91(3) n
Ge1 S2 Cs1 . 1_556 162.03(5) n
Cs1 S2 Cs1 5_556 1_556 89.44(3) n
Cs2 S2 Cs1 1_556 1_556 78.47(3) n
Ge1 S2 Cs2 . 7_546 90.153(18) n
Cs1 S2 Cs2 5_556 7_546 82.427(18) n
Cs2 S2 Cs2 1_556 7_546 97.905(18) n
Cs1 S2 Cs2 1_556 7_546 92.297(17) n
Ge1 S2 Cs2 . 7_556 90.153(18) n
Cs1 S2 Cs2 5_556 7_556 82.427(18) n
Cs2 S2 Cs2 1_556 7_556 97.905(18) n
Cs1 S2 Cs2 1_556 7_556 92.297(17) n
Cs2 S2 Cs2 7_546 7_556 164.12(4) n
S3 S3 Ge1 2_556 . 104.43(3) n
S3 S3 Cs2 2_556 7_556 75.55(4) n
Ge1 S3 Cs2 . 7_556 90.16(3) n
S3 S3 Cs1 2_556 . 121.78(4) n
Ge1 S3 Cs1 . . 83.67(2) n
Cs2 S3 Cs1 7_556 . 162.56(2) n
S3 S3 Cs2 2_556 3_455 71.57(4) n
Ge1 S3 Cs2 . 3_455 159.35(3) n
Cs2 S3 Cs2 7_556 3_455 107.81(2) n
Cs1 S3 Cs2 . 3_455 81.758(18) n
S3 S3 Cs1 2_556 7_556 146.79(2) n
Ge1 S3 Cs1 . 7_556 94.23(3) n
Cs2 S3 Cs1 7_556 7_556 77.205(18) n
Cs1 S3 Cs1 . 7_556 86.964(19) n
Cs2 S3 Cs1 3_455 7_556 99.51(2) 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
Cs1 S2 5_556 3.6229(13) y
Cs1 S2 1_554 3.6256(12) y
Cs1 S3 . 3.6866(8) y
Cs1 S3 6 3.6866(8) y
Cs1 S1 . 3.7132(13) y
Cs1 S1 7_556 3.7170(5) y
Cs1 S1 7_546 3.7170(5) y
Cs1 S3 7_556 3.7200(9) y
Cs1 S3 4_546 3.7200(9) y
Cs1 Ge1 . 4.1196(6) n
Cs1 Cs2 . 4.5857(7) n
Cs1 Cs2 3_445 4.8369(6) n
Cs2 S1 1_554 3.4979(13) y
Cs2 S1 5_656 3.5177(13) y
Cs2 S2 1_554 3.6241(14) y
Cs2 S3 7_556 3.6289(8) y
Cs2 S3 4_546 3.6289(8) y
Cs2 S3 8 3.7040(9) y
Cs2 S3 3_545 3.7040(9) y
Cs2 S2 7_546 3.7176(5) y
Cs2 S2 7_556 3.7176(5) y
Cs2 Ge1 1_554 3.9977(9) n
Cs2 Ge1 7_556 4.2959(5) n
Cs2 Ge1 7_546 4.2959(5) n
Ge1 S2 . 2.1428(11) y
Ge1 S1 . 2.1528(12) y
Ge1 S3 6 2.2891(8) y
Ge1 S3 . 2.2891(8) y
Ge1 Cs2 1_556 3.9977(9) n
Ge1 Cs2 7_556 4.2959(5) n
Ge1 Cs2 7_546 4.2959(5) n
S1 Cs2 1_556 3.4979(13) n
S1 Cs2 5_656 3.5177(13) n
S1 Cs1 7_556 3.7170(5) n
S1 Cs1 7_546 3.7170(5) n
S2 Cs1 5_556 3.6229(13) n
S2 Cs2 1_556 3.6241(14) n
S2 Cs1 1_556 3.6256(12) n
S2 Cs2 7_546 3.7176(5) n
S2 Cs2 7_556 3.7176(5) n
S3 S3 2_556 2.0767(15) y
S3 Cs2 7_556 3.6289(8) n
S3 Cs2 3_455 3.7040(9) n
S3 Cs1 7_556 3.7200(9) n
