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#$Date: 2015-01-27 20:58:39 +0100 (mar 27 de ene de 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/10/8101011.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_8101011
loop_
_publ_author_name
'Bibila, Y.'
'Kakou-Yao, R.'
'Degny, E.'
'Ebby, N.'
'Aycard, J. P.'
_publ_section_title
;
Crystal structure of 1-(2',6'-dichlorophenylhydroxy)-2-thia-cyclopentane, 
C₁₂H₈Cl₂O₂S
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              393
_journal_page_last               394
_journal_volume                  216
_journal_year                    2001
_chemical_formula_sum            'C12 H8 Cl2 O2 S'
_chemical_formula_weight         287.14
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                79.7140(10)
_cell_angle_beta                 72.9860(10)
_cell_angle_gamma                67.2650(10)
_cell_formula_units_Z            2
_cell_length_a                   8.0220(10)
_cell_length_b                   7.9820(10)
_cell_length_c                   10.8420(10)
_cell_measurement_temperature    293(2)
_cell_volume                     610.58(12)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.562
_cod_database_code               8101011
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.93214(11) 0.23334(13) 0.23031(8) 0.0664(3) Uani 1 2 d . . .
Cl2 Cl 1.46023(13) 0.33498(16) 0.39512(9) 0.0806(4) Uani 1 2 d . . .
O1 O 1.2394(3) 0.5156(3) 0.1578(2) 0.0662(6) Uani 1 2 d . . .
O2 O 1.5964(3) 0.3099(3) 0.0781(2) 0.0586(6) Uani 1 2 d . . .
C1 C 1.0260(4) 0.2501(4) 0.3509(3) 0.0472(7) Uani 1 2 d . . .
C2 C 0.9300(4) 0.2280(4) 0.4769(3) 0.0585(8) Uani 1 2 d . . .
C3 C 0.9988(5) 0.2371(5) 0.5752(3) 0.0658(9) Uani 1 2 d . . .
C4 C 1.1630(5) 0.2681(5) 0.5492(3) 0.0635(9) Uani 1 2 d . . .
C5 C 1.2564(4) 0.2918(4) 0.4222(3) 0.0527(7) Uani 1 2 d . . .
C6 C 1.1917(4) 0.2851(4) 0.3180(3) 0.0436(6) Uani 1 2 d . . .
C7 C 1.2850(4) 0.3257(4) 0.1791(3) 0.0484(7) Uani 1 2 d . . .
C8 C 1.4945(4) 0.2254(4) 0.1349(3) 0.0470(7) Uani 1 2 d . A .
C9 C 1.5679(4) 0.0262(4) 0.1494(3) 0.0465(7) Uani 1 2 d . . .
C11 C 1.6083(6) -0.2853(5) 0.1772(3) 0.0691(9) Uani 1 2 d . . .
C12 C 1.7800(5) -0.2807(5) 0.1301(3) 0.0654(9) Uani 1 2 d . A .
C10 C 1.424(2) -0.102(2) 0.2156(18) 0.044(3) Uani 0.598(5) 2 d P A 1
H10 H 1.2983 -0.0769 0.2553 0.080 Uiso 0.598(5) 2 calc PR A 1
S S 1.8026(5) -0.0811(5) 0.1003(4) 0.0548(7) Uani 0.598(5) 2 d P A 1
C10' C 1.753(3) -0.096(3) 0.112(2) 0.062(6) Uani 0.402(5) 2 d P A 2
H10' H 1.8528 -0.0551 0.0774 0.080 Uiso 0.402(5) 2 calc PR A 2
S' S 1.4579(12) -0.1044(12) 0.1957(9) 0.082(2) Uani 0.402(5) 2 d P A 2
H7 H 1.2420 0.2714 0.1233 0.080 Uiso 1 2 d . . .
H3 H 0.9270 0.2415 0.6616 0.080 Uiso 1 2 d . . .
H4 H 1.2259 0.2754 0.6224 0.080 Uiso 1 2 d . . .
H2 H 0.8090 0.2130 0.4935 0.080 Uiso 1 2 d . . .
H11 H 1.5848 -0.3957 0.1892 0.080 Uiso 1 2 d . . .
H H 1.3208 0.5338 0.0791 0.080 Uiso 1 2 d . . .
H12 H 1.8983 -0.3906 0.1086 0.080 Uiso 1 2 d . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C1 1.735(3) . ?
Cl2 C5 1.732(3) . ?
O1 C7 1.407(4) . ?
O1 H 0.9369 . ?
O2 C8 1.219(3) . ?
C1 C2 1.377(4) . ?
C1 C6 1.395(4) . ?
C2 C3 1.359(5) . ?
C2 H2 0.9845 . ?
C3 C4 1.374(5) . ?
C3 H3 0.9438 . ?
C4 C5 1.380(4) . ?
C4 H4 1.0778 . ?
C5 C6 1.391(4) . ?
C6 C7 1.512(4) . ?
C7 C8 1.523(4) . ?
C7 H7 1.0017 . ?
C8 C9 1.463(4) . ?
C9 C10' 1.41(2) . ?
C9 S' 1.543(8) . ?
C9 S 1.700(4) . ?
C9 C10 1.748(12) . ?
C11 C12 1.334(5) . ?
C11 S' 1.482(10) . ?
C11 C10 1.638(17) . ?
C11 H11 0.9502 . ?
C12 C10' 1.39(2) . ?
C12 S 1.638(5) . ?
C12 H12 1.0120 . ?
C10 H10 0.9300 . ?
C10' S' 2.300(16) . ?
C10' H10' 0.9300 . ?
