#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006131.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2006131
loop_
_publ_author_name
'Blake, Alexander J.'
'Pearson, Matthew'
'Sowerby, D. Bryan'
'Woodhead, Peter P.'
_publ_section_title
;
Bis(ethylxanthato)phenylantimony(III)
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              583
_journal_page_last               585
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Sb (C6 H5) (C3 H5 O1 S2)2]'
_chemical_formula_sum            'C12 H15 O2 S4 Sb'
_chemical_formula_weight         441.23
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                84.24(4)
_cell_angle_beta                 84.20(4)
_cell_angle_gamma                77.85(5)
_cell_formula_units_Z            2
_cell_length_a                   5.795(4)
_cell_length_b                   9.059(4)
_cell_length_c                   16.081(7)
_cell_measurement_temperature    150.0(2)
_cell_volume                     818.3(9)
_diffrn_ambient_temperature      150.0(2)
_exptl_crystal_density_diffrn    1.791
_refine_ls_R_factor_obs          .0190
_refine_ls_wR_factor_obs         .0392
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (15 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2006131
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Sb .01901(10) .01467(9) .01758(10) -.00317(6) -.00065(6) -.00015(6)
S1 .0172(3) .0279(4) .0231(4) -.0013(3) -.0021(3) -.0083(3)
C1 .0217(14) .0144(12) .0213(14) -.0029(10) -.0002(11) -.0008(10)
S2 .0178(3) .0240(3) .0307(4) -.0047(3) -.0019(3) -.0078(3)
O1 .0204(9) .0286(10) .0203(10) .0007(8) -.0025(8) -.0086(8)
C2 .0327(16) .0341(16) .0175(14) -.0077(12) -.0044(12) -.0078(12)
C3 .0417(18) .0312(16) .0200(15) -.0076(13) .0009(13) -.0055(12)
S3 .0209(3) .0245(3) .0190(3) .0000(3) -.0039(3) -.0041(3)
C4 .0292(15) .0170(12) .0140(13) -.0021(11) -.0043(11) .0034(10)
S4 .0232(4) .0278(4) .0227(4) -.0042(3) -.0002(3) -.0048(3)
O2 .0246(10) .0242(10) .0218(10) -.0031(8) -.0031(8) -.0071(8)
C5 .0335(16) .0278(15) .0210(15) -.0030(12) -.0009(12) -.0086(12)
C6 .0438(18) .0335(16) .0231(15) -.0129(14) .0018(13) -.0118(12)
C11 .0194(13) .0152(12) .0146(12) -.0010(10) .0017(10) -.0015(10)
C12 .0194(13) .0190(13) .0229(14) -.0047(10) .0001(11) -.0045(10)
C13 .0238(14) .0218(14) .0242(15) -.0003(11) -.0064(11) -.0003(11)
C14 .0272(15) .0181(13) .0244(15) -.0011(11) -.0015(12) .0022(11)
C15 .0262(15) .0170(13) .0293(15) -.0098(11) -.0033(12) -.0005(11)
C16 .0219(14) .0222(13) .0196(14) -.0046(11) -.0046(11) -.0018(10)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
Sb .36287(3) 1.441953(18) 1.180718(11) .01726(6) Uani d . 1 . Sb
S1 -.00199(11) 1.54256(8) 1.27548(4) .02278(15) Uani d . 1 . S
C1 .1519(5) 1.5882(3) 1.35281(16) .0194(5) Uani d . 1 . C
S2 .44314(11) 1.55044(7) 1.35069(4) .02373(15) Uani d . 1 . S
O1 .0045(3) 1.6570(2) 1.41250(11) .0234(4) Uani d . 1 . O
C2 .1002(5) 1.6983(3) 1.48545(17) .0274(6) Uani d . 1 . C
H2A .2115 1.7669 1.4679 .033 Uiso calc R 1 . H
H2B .1854 1.6067 1.5168 .033 Uiso calc R 1 . H
C3 -.1084(5) 1.7765(3) 1.53897(18) .0309(7) Uani d . 1 . C
H3A -.0536 1.8053 1.5895 .046 Uiso calc R 1 . H
H3B -.2182 1.7078 1.5550 .046 Uiso calc R 1 . H
H3C -.1896 1.8675 1.5073 .046 Uiso calc R 1 . H
S3 .03551(12) 1.38831(7) 1.10602(4) .02185(14) Uani d . 1 . S
C4 .2300(5) 1.2935(3) 1.03015(16) .0206(6) Uani d . 1 . C
S4 .51958(12) 1.27647(8) 1.02591(4) .02463(15) Uani d . 1 . S
O2 .1117(3) 1.2373(2) .97855(11) .0234(4) Uani d . 1 . O
C5 .2413(5) 1.1541(3) .90916(17) .0275(6) Uani d . 1 . C
H5A .3758 1.0768 .9295 .033 Uiso calc R 1 . H
H5B .3037 1.2241 .8656 .033 Uiso calc R 1 . H
C6 .0684(6) 1.0801(3) .87426(18) .0324(7) Uani d . 1 . C
H6A .1474 1.0229 .8272 .049 Uiso calc R 1 . H
H6B -.0640 1.1579 .8548 .049 Uiso calc R 1 . H
H6C .0086 1.0110 .9180 .049 Uiso calc R 1 . H
C11 .4423(4) 1.2198(3) 1.24713(15) .0170(5) Uani d D 1 . C
C12 .6380(4) 1.1859(3) 1.29380(16) .0203(5) Uani d D 1 . C
H12 .7311 1.2598 1.2963 .024 Uiso calc R 1 . H
C13 .6988(5) 1.0438(3) 1.33716(17) .0237(6) Uani d D 1 . C
H13 .8321 1.0219 1.3695 .028 Uiso calc R 1 . H
C14 .5659(5) .9345(3) 1.33341(17) .0241(6) Uani d D 1 . C
H14 .6066 .8380 1.3632 .029 Uiso calc R 1 . H
C15 .3730(5) .9679(3) 1.28563(17) .0234(6) Uani d D 1 . C
H15 .2826 .8930 1.2820 .028 Uiso calc R 1 . H
C16 .3101(5) 1.1092(3) 1.24303(16) .0210(5) Uani d D 1 . C
H16 .1764 1.1307 1.2109 .025 Uiso calc R 1 . H
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
Sb S1 . 2.5377(19) yes
Sb S2 . 3.1051(15) yes
Sb S3 . 2.4987(17) yes
Sb S4 . 2.9981(16) yes
Sb C11 . 2.163(3) yes
S1 C1 . 1.731(3) yes
C1 O1 . 1.330(3) yes
C1 S2 . 1.648(3) yes
O1 C2 . 1.460(3) yes
C2 C3 . 1.502(4) yes
S3 C4 . 1.738(3) yes
C4 O2 . 1.328(3) yes
C4 S4 . 1.648(3) yes
O2 C5 . 1.462(3) yes
C5 C6 . 1.496(4) yes
C11 C12 . 1.387(4) ?
C11 C16 . 1.394(4) ?
C12 C13 . 1.395(4) ?
C13 C14 . 1.386(4) ?
C14 C15 . 1.384(4) ?
C15 C16 . 1.385(4) ?