#------------------------------------------------------------------------------
#$Date: 2016-02-19 23:18:51 +0100 (Fri 19 de Feb de 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/01/2010165.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_2010165
loop_
_publ_author_name
'Chaqour, S.M.'
'Tomas, A.'
'Lemoine, P.'
'Palazzi, M.'
'Guittard, M.'
_publ_section_title
;
 l'Undecasulfure de difer et d'hexaytterbium, Fe~2~Yb~6~S~11~
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1655
_journal_page_last               1657
_journal_paper_doi               10.1107/S0108270194000971
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'Fe2 S11 Yb6'
_chemical_formula_weight         1502.594
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.7190(10)
_cell_length_b                   12.395(2)
_cell_length_c                   34.147(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      10.56
_cell_measurement_theta_min      4.10
_cell_volume                     1574.1(5)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            827
_diffrn_reflns_theta_max         24.5
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    38.36
_exptl_absorpt_correction_T_max  1.355
_exptl_absorpt_correction_T_min  0.859
_exptl_absorpt_correction_type   'empirical (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            M\'etallique
_exptl_crystal_density_diffrn    6.34(3)
_exptl_crystal_density_meas      6.30(10)
_exptl_crystal_density_method    pycnometrie
_exptl_crystal_description       Parall\'el\'epip\`ede
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.99
_refine_diff_density_min         -0.87
_refine_ls_extinction_coef       0.41(2)
_refine_ls_extinction_method     'Becker, type 1 (Becker & Coppens, 1975)'
_refine_ls_goodness_of_fit_obs   1.77
_refine_ls_number_parameters     62
_refine_ls_number_reflns         609
_refine_ls_R_factor_obs          0.0534
_refine_ls_shift/esd_max         0.005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0532
_reflns_number_observed          609
_reflns_number_total             827
_reflns_observed_criterion       I>4\s(I)
_cod_data_source_file            du1060.cif
_cod_data_source_block           du1060_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s^2^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1574.5
_cod_database_code               2010165
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Yb(1) .0 .24070(10) .43905(4)
Yb(2) .5 .5046(2) .25
Yb(3) .0 .4852(2) .36618(6)
Yb(4) .5 .0 .5
Yb(5) .5 .2491(2) .31736(7)
S(1) .5 .0861(7) .0681(3)
S(2) .5 .3400(7) .1127(3)
S(3) .5 .3537(7) .0156(2)
S(4) .0 .3940(7) .2023(2)
S(5) .5 .1590(10) .25
S(6) .0 .1126(7) .1624(3)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
S(1) Yb(1) S(1) 87.8(3) yes
S(2) Yb(1) S(2) 81.6(2) yes
S(3) Yb(1) S(3) 83.4(2) yes
S(1) Yb(1) S(3) 87.0(2) yes
S(1) Yb(1) S(2) 78.4(2) yes
S(3) Yb(1) S(2) 72.1(2) yes
S(5) Yb(2) S(5) 88.3(4) yes
S(4) Yb(2) S(4) 82.3(2) yes
S(5) Yb(2) S(4) 83.7(2) yes
S(4) Yb(2) S(4) 70.4(3) yes
S(1) Yb(3) S(6) 91.8(3) yes
S(1) Yb(3) S(2) 95.3(2) yes
S(4) Yb(3) S(6) 85.8(3) yes
S(4) Yb(3) S(2) 87.2(2) yes
S(6) Yb(3) S(2) 90.7(2) yes
S(2) Yb(3) S(2) 87.6(3) yes
S(6) Yb(3) S(6) 90.1(3) yes
S(1) Yb(4) S(3) 95.9(2) yes
S(1) Yb(4) S(3) 84.1(2) yes
S(3) Yb(4) S(3) 89.1(2) yes
S(3) Yb(4) S(3) 90.9(2) yes
S(5) Yb(5) S(6) 87.5(3) yes
S(5) Yb(5) S(4) 93.8(3) yes
S(6) Yb(5) S(6) 91.0(3) yes
S(6) Yb(5) S(2) 92.1(3) yes
S(6) Yb(5) S(4) 90.4(2) yes
S(2) Yb(5) S(4) 86.6(2) yes
S(4) Yb(5) S(4) 88.2(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Yb(1) S(1) 2.681(7) yes
Yb(1) S(3) 2.796(6) yes
Yb(1) S(2) 2.845(7) yes
Yb(1) S(3) 2.864(8) yes
Yb(2) S(5) 2.670(10) yes
Yb(2) S(4) 2.827(6) yes
Yb(2) S(6) 3.280(10) yes
Yb(3) S(1) 2.570(10) yes
Yb(3) S(4) 2.598(9) yes
Yb(3) S(6) 2.627(7) yes
Yb(3) S(2) 2.686(7) yes
Yb(4) S(1) 2.560(10) yes
Yb(4) S(3) 2.651(6) yes
Yb(5) S(5) 2.556(7) yes
Yb(5) S(6) 2.608(7) yes
Yb(5) S(2) 2.641(9) yes
Yb(5) S(4) 2.671(6) yes
