#------------------------------------------------------------------------------
#$Date: 2015-01-27 19:58:39 +0000 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100299.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_1100299
_chemical_formula_sum            'C13 H10 Cr O5 S'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                73.08(2)
_cell_angle_beta                 72.89(2)
_cell_angle_gamma                77.19(2)
_cell_formula_units_Z            2
_cell_length_a                   7.477(1)
_cell_length_b                   9.591(1)
_cell_length_c                   11.090(1)
_[local]_cod_chemical_formula_sum_orig 'C13 H10 Cr1 O5 S1'
_cod_database_code               1100299
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cr1 Cr 0.16493(5) 0.79857(3) 0.23386(3)
S1 S 0.16385(8) 0.54468(6) 0.25034(5)
O1 O 0.4879(2) 0.7607(2) 0.3657(2)
O2 O 0.4550(3) 0.8468(2) -0.0261(2)
O3 O -0.1107(3) 0.8077(2) 0.4947(2)
O4 O -0.1619(3) 0.8711(2) 0.1069(2)
O5 O 0.1325(3) 1.1214(2) 0.2117(2)
C1 C 0.3944(3) 0.4685(2) 0.2695(2)
C2 C 0.4782(3) 0.3270(2) 0.2569(2)
C3 C 0.6568(4) 0.2753(2) 0.2757(2)
C4 C 0.7502(3) 0.3597(2) 0.3124(2)
C5 C 0.6655(3) 0.4986(2) 0.3278(2)
C6 C 0.4867(3) 0.5567(2) 0.3040(2)
C7 C 0.3900(3) 0.7097(2) 0.3101(2)
C8 C 0.4392(5) 0.9106(3) 0.3802(3)
C9 C 0.1754(4) 0.5125(3) 0.0955(2)
C10 C 0.3439(3) 0.8256(2) 0.0702(2)
C11 C -0.0061(3) 0.7970(2) 0.3983(2)
C12 C -0.0382(4) 0.8442(3) 0.1546(2)
C13 C 0.1516(3) 0.9958(2) 0.2211(2)
H1 H 0.4117(3) 0.2663(2) 0.2354(2)
H2 H 0.7177(4) 0.1796(2) 0.2632(2)
H3 H 0.8740(3) 0.3214(2) 0.3271(2)
H4 H 0.7294(3) 0.5559(2) 0.3551(2)
H5 H 0.5193(5) 0.9202(3) 0.4301(3)
H6 H 0.3092(5) 0.9264(3) 0.4272(3)
H7 H 0.4586(5) 0.9824(3) 0.2984(3)
H8 H 0.0548(4) 0.5587(3) 0.0781(2)
H9 H 0.1901(4) 0.4086(3) 0.1026(2)
H10 H 0.2744(4) 0.5543(3) 0.0258(2)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cr 1.35
O 0.68
S 1.02