#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/03/2010379.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_2010379
loop_
_publ_author_name
'Hellier, Desmond G.'
'Motevalli, Majid'
_publ_section_title
;
Two Isomeric Sulfites of 10\b-Pinane-2,3\a-diol
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              116
_journal_page_last               119
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C10 H16 O3 S'
_chemical_formula_weight         216.29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.7060(10)
_cell_length_b                   12.490(2)
_cell_length_c                   12.965(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1085.9(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_meas      1.4
_refine_ls_R_factor_obs          0.0457
_refine_ls_wR_factor_obs         0.0869
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2010379
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
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
S1 0.083(2) 0.074(2) 0.087(2) -0.0007(14) 0.025(2) -0.0125(15)
O1 0.083(5) 0.067(4) 0.097(5) -0.014(4) 0.036(4) -0.001(3)
O2 0.089(4) 0.041(3) 0.076(4) 0.014(3) 0.018(3) -0.006(3)
O3 0.124(6) 0.124(5) 0.071(4) -0.020(5) 0.014(4) -0.023(4)
C1 0.049(5) 0.054(5) 0.047(5) -0.003(5) 0.002(4) 0.010(5)
C2 0.074(6) 0.049(5) 0.059(5) -0.012(6) 0.015(5) 0.012(5)
C3 0.057(6) 0.055(5) 0.068(6) 0.005(5) -0.006(5) 0.017(5)
C4 0.083(7) 0.047(5) 0.077(7) -0.011(5) 0.010(5) -0.002(5)
C5 0.063(6) 0.071(7) 0.048(5) -0.006(5) -0.009(5) -0.006(5)
C6 0.072(6) 0.077(7) 0.068(7) 0.012(6) -0.011(5) 0.019(5)
C7 0.059(6) 0.112(7) 0.083(6) -0.031(5) -0.001(5) -0.035(5)
C8 0.063(6) 0.056(6) 0.056(6) -0.005(6) 0.010(5) -0.006(5)
C9 0.073(7) 0.086(6) 0.107(7) 0.015(7) 0.004(6) -0.031(6)
C10 0.121(9) 0.116(7) 0.053(7) -0.035(7) 0.016(5) -0.009(5)
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
S1 0.1096(4) 0.0340(2) 1.0110(2) 0.0814(9) Uani d . 1 . S
O1 0.1425(9) 0.1563(4) 1.0418(4) 0.082(2) Uani d . 1 . O
O2 -0.0144(8) 0.0096(4) 1.1125(4) 0.069(2) Uani d . 1 . O
O3 -0.0239(9) 0.0295(5) 0.9233(4) 0.107(2) Uani d . 1 . O
C1 -0.1278(11) 0.1020(6) 1.1523(5) 0.050(2) Uani d . 1 . C
C2 -0.0954(12) 0.1025(6) 1.2673(5) 0.061(2) Uani d . 1 . C
H2 -0.1459(12) 0.0392(6) 1.3034(5) 0.07(2) Uiso calc R 1 . H
C3 -0.0261(12) 0.2001(6) 1.1007(6) 0.060(2) Uani d . 1 . C
H3 -0.1201(12) 0.2350(6) 1.0535(6) 0.034(17) Uiso calc R 1 . H
C4 0.0634(12) 0.2836(6) 1.1741(6) 0.069(2) Uani d . 1 . C
H4A -0.0119(12) 0.3497(6) 1.1683(6) 0.11(2) Uiso calc R 1 . H
H4B 0.1996(12) 0.2984(6) 1.1534(6) 0.11(2) Uiso calc R 1 . H
C5 0.0621(12) 0.2467(7) 1.2872(6) 0.061(2) Uani d . 1 . C
H5 0.1322(12) 0.2939(7) 1.3354(6) 0.08(3) Uiso calc R 1 . H
C6 0.1286(14) 0.1294(6) 1.2890(6) 0.072(2) Uani d . 1 . C
H6A 0.1770(14) 0.1049(6) 1.3555(6) 0.10(2) Uiso calc R 1 . H
H6B 0.2191(14) 0.1097(6) 1.2338(6) 0.10(2) Uiso calc R 1 . H
C7 -0.3420(11) 0.0857(5) 1.1197(5) 0.085(3) Uani d . 1 . C
H7A -0.394(3) 0.023(2) 1.152(3) 0.130(19) Uiso calc R 1 . H
H7B -0.3483(14) 0.078(4) 1.0461(7) 0.130(19) Uiso calc R 1 . H
H7C -0.4199(19) 0.147(2) 1.140(4) 0.130(19) Uiso calc R 1 . H
C8 -0.1482(13) 0.2132(5) 1.3205(5) 0.058(2) Uani d . 1 . C
C9 -0.3224(13) 0.2809(7) 1.2846(6) 0.089(3) Uani d . 1 . C
H9A -0.4444(14) 0.2419(15) 1.294(3) 0.093(16) Uiso calc R 1 . H
H9B -0.306(4) 0.298(3) 1.2128(10) 0.093(16) Uiso calc R 1 . H
H9C -0.327(4) 0.3460(17) 1.324(2) 0.093(16) Uiso calc R 1 . H
C10 -0.1636(13) 0.1998(6) 1.4380(5) 0.096(3) Uani d . 1 . C
H10A -0.056(4) 0.156(3) 1.4620(7) 0.120(18) Uiso calc R 1 . H
H10B -0.288(3) 0.167(4) 1.4550(6) 0.120(18) Uiso calc R 1 . H
H10C -0.156(7) 0.2688(7) 1.4704(6) 0.120(18) 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
S1 O3 . 1.449(6) yes
S1 O2 . 1.586(5) yes
S1 O1 . 1.594(5) yes
O1 C3 . 1.470(8) yes
O2 C1 . 1.475(7) yes
C1 C2 . 1.507(8) yes
C1 C7 . 1.511(9) yes
C1 C3 . 1.554(9) yes
C2 C6 . 1.565(10) yes
C2 C8 . 1.585(9) yes
C3 C4 . 1.534(9) yes
C4 C5 . 1.537(9) yes
C5 C6 . 1.531(9) yes
C5 C8 . 1.533(9) yes
C8 C9 . 1.516(9) yes
C8 C10 . 1.535(9) yes