#------------------------------------------------------------------------------
#$Date: 2017-12-03 21:10:57 +0100 (Sun 03 de Dec de 2017) $
#$Revision: 203910 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/94/2009444.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_2009444
loop_
_publ_author_name
'El Fadli, Z.'
'Lemoine, P.'
'Guittard, M.'
'Tomas, A.'
_publ_section_title
;
 Structure du sulfur d'ytterbium, Yb~2~S~3~
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              166
_journal_page_last               168
_journal_paper_doi               10.1107/S0108270193006705
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'S3 Yb2'
_chemical_formula_weight         442,26
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-P 3* 2n'
_space_group_name_H-M_alt        'R -3 c :R'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                55.88(3)
_cell_angle_beta                 55.88(3)
_cell_angle_gamma                55.88(3)
_cell_formula_units_Z            2
_cell_length_a                   7.193(3)
_cell_length_b                   7.193(3)
_cell_length_c                   7.193(3)
_cell_measurement_reflns_used    16
_cell_measurement_temperature    293
_cell_measurement_theta_max      10.56
_cell_measurement_theta_min      4.14
_cell_volume                     238.0(2)
_diffrn_measurement_device       'Syntex 4 cercles automatique'
_diffrn_measurement_method
'\w-2\q , 2\q variant de 2\q~1~-0.7 \`a 2\q~2~ + 0.7\%'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            133
_diffrn_reflns_theta_max         35.05
_diffrn_standards_decay_%        '0.01 ecart-type'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    42,1
_exptl_absorpt_correction_T_max  0.149
_exptl_absorpt_correction_T_min  0.055
_exptl_absorpt_correction_type
; programme d'Ibers d'apr\`es m\'ethode analytique
d\'ecrite par de Meulenaer & Tompa (1965)
;
_exptl_crystal_colour            Jaune
_exptl_crystal_density_diffrn    6.17(2)
_exptl_crystal_density_meas      6.10(10)
_exptl_crystal_description       Triangulaire
_exptl_crystal_size_max          0.015
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.008
_refine_diff_density_max         1.95
_refine_diff_density_min         -1.99
_refine_ls_extinction_coef       0.0765
_refine_ls_extinction_method     'Type I Becker & Coppens (1975)'
_refine_ls_goodness_of_fit_obs   0.29
_refine_ls_number_parameters     'maximum 2'
_refine_ls_number_reflns         133
_refine_ls_R_factor_obs          0.029
_refine_ls_shift/esd_max         0.003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.034
_reflns_number_observed          133
_reflns_number_total             133
_reflns_observed_criterion       I/F?I/F
_cod_data_source_file            du1006.cif
_cod_data_source_block           du1006_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1' was changed to 'unit'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        238.1(6.5)
_cod_original_formula_sum        'Yb2 S3'
_cod_database_code               2009444
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 z,x,y
3 y,z,x
4 -y+1/2,-x+1/2,-z+1/2
5 -z+1/2,-y+1/2,-x+1/2
6 -x+1/2,-z+1/2,-y+1/2
7 -x,-y,-z
8 -z,-x,-y
9 -y,-z,-x
10 y+1/2,x+1/2,z+1/2
11 z+1/2,y+1/2,x+1/2
12 x+1/2,z+1/2,y+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Yb .34976(3) .34976(3) .34976(3) .0068(3)
S .5522(10) .9478(17) .25 .017(12)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
S Yb S 100.7(1.2)
S Yb S 85.9(1.6)
S Yb S 165.16(24)
S Yb S 91.0(1.4)
S Yb S 80.7(1.8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Yb S 2.65(5)
Yb S 2.72(3)
