#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010378.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_2010378
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1995
_journal_volume 51
_journal_page_first  116
_journal_page_last  119
_publ_section_title
;
Two Isomeric Sulfites of 10\b-Pinane-2,3\a-diol
;
loop_
_publ_author_name
  'Hellier, Desmond G.'
  'Motevalli, Majid'
_chemical_formula_sum  'C10 H16 O3 S'
_chemical_formula_weight  216.29
_symmetry_cell_setting  Orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
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'
_cell_length_a  7.1760(10)
_cell_length_b  11.969(2)
_cell_length_c  12.621(2)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1084.0(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.325
_exptl_crystal_density_meas  1.4
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  0.0477
_refine_ls_wR_factor_obs  0.1046
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 -0.0198(3) 0.0325(2) 0.01537(15) 0.0542(6) Uani d . 1 . S
  O1 0.0608(6) 0.1581(4) 0.0134(4) 0.0553(15) Uani d . 1 . O
  O2 0.0794(6) -0.0027(4) -0.0944(4) 0.0504(14) Uani d . 1 . O
  O3 -0.2179(7) 0.0353(5) -0.0021(4) 0.074(2) Uani d . 1 . O
  C1 0.1766(9) 0.0891(6) -0.1517(5) 0.038(2) Uani d . 1 . C
  C2 0.1073(9) 0.0882(5) -0.2654(5) 0.038(2) Uani d . 1 . C
  H2 0.1482(9) 0.0248(5) -0.3086(5) 0.08(3)  Uiso calc R 1 . H
  C3 0.1199(11) 0.1962(6) -0.0913(5) 0.043(2) Uani d . 1 . C
  H3 0.2329(11) 0.2411(6) -0.0816(5) 0.06(2)  Uiso calc R 1 . H
  C4 -0.0237(11) 0.2698(6) -0.1462(5) 0.055(2) Uani d . 1 . C
  H4A -0.1403(11) 0.2658(6) -0.1075(5) 0.11(3)  Uiso calc R 1 . H
  H4B 0.0187(11) 0.3467(6) -0.1443(5) 0.11(3)  Uiso calc R 1 . H
  C5 -0.0578(9) 0.2359(6) -0.2608(6) 0.045(2) Uani d . 1 . C
  H5 -0.1429(9) 0.2846(6) -0.3003(6) 0.08(3)  Uiso calc R 1 . H
  C6 -0.1047(10) 0.1110(6) -0.2648(6) 0.049(2) Uani d . 1 . C
  H6A -0.1681(10) 0.0880(6) -0.3291(6) 0.050(14) Uiso calc R 1 . H
  H6B -0.1684(10) 0.0834(6) -0.2023(6) 0.050(14) Uiso calc R 1 . H
  C7 0.3830(10) 0.0619(7) -0.1418(6) 0.067(3) Uani d . 1 . C
  H7A 0.4545(11) 0.117(2)  -0.180(3)  0.060(13) Uiso calc R 1 . H
  H7B 0.4065(14) -0.0108(16) -0.171(3)  0.060(13) Uiso calc R 1 . H
  H7C 0.4181(16) 0.063(3)  -0.0684(6) 0.060(13) Uiso calc R 1 . H
  C8 0.1265(11) 0.2066(6) -0.3187(5) 0.047(2) Uani d . 1 . C
  C9 0.2974(11) 0.2801(6) -0.3010(6) 0.059(2) Uani d . 1 . C
  H9A 0.316(3)  0.291(2)  -0.2264(6) 0.042(11) Uiso calc R 1 . H
  H9B 0.279(2)  0.3512(12) -0.335(2)  0.042(11) Uiso calc R 1 . H
  H9C 0.4051(14) 0.2444(15) -0.331(3)  0.042(11) Uiso calc R 1 . H
  C10 0.1021(13) 0.1979(7) -0.4388(5) 0.065(3) Uani d . 1 . C
  H10A -0.010(3)  0.157(3)  -0.4544(5) 0.070(14) Uiso calc R 1 . H
  H10B 0.207(3)  0.159(3)  -0.4688(6) 0.070(14) Uiso calc R 1 . H
  H10C 0.094(6)  0.2715(7) -0.4687(6) 0.070(14) Uiso calc R 1 . H
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 0.0561(14) 0.0567(12) 0.0498(12) 0.0019(12) 0.0046(12) 0.0144(11)
  O1 0.062(4) 0.060(3) 0.043(3) -0.009(3) 0.006(3) -0.007(3)
  O2 0.049(3) 0.042(3) 0.059(3) 0.004(2) 0.007(3) 0.006(2)
  O3 0.046(3) 0.089(4) 0.088(4) -0.007(3) 0.010(3) 0.005(4)
  C1 0.026(4) 0.036(4) 0.050(4) -0.001(4) -0.005(4) 0.003(4)
  C2 0.030(4) 0.035(4) 0.047(5) -0.004(4) 0.007(4) -0.014(4)
  C3 0.038(4) 0.052(5) 0.038(4) -0.010(5) 0.003(4) 0.002(4)
  C4 0.067(5) 0.049(4) 0.050(5) 0.009(5) 0.003(5) -0.010(4)
  C5 0.030(5) 0.060(5) 0.045(5) 0.015(4) -0.001(4) 0.013(4)
  C6 0.039(4) 0.063(5) 0.047(5) -0.004(4) -0.007(4) 0.000(4)
  C7 0.045(5) 0.079(7) 0.078(6) 0.020(5) -0.003(5) 0.012(5)
  C8 0.051(5) 0.048(5) 0.042(5) -0.008(5) 0.009(4) 0.002(4)
  C9 0.070(6) 0.060(5) 0.047(5) 0.001(5) 0.008(4) 0.006(4)
  C10 0.084(7) 0.074(6) 0.037(4) 0.006(6) 0.003(5) -0.003(4)
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 . 1.439(5) yes
  S1 O1 . 1.612(5) yes
  S1 O2 . 1.614(5) yes
  O1 C3 . 1.460(8) yes
  O2 C1 . 1.489(7) yes
  C1 C2 . 1.518(8) yes
  C1 C7 . 1.522(9) yes
  C1 C3 . 1.546(9) yes
  C2 C6 . 1.545(9) yes
  C2 C8 . 1.574(9) yes
  C2 H2 . 0.98 ?
  C3 C4 . 1.523(9) yes
  C3 H3 . 0.98 ?
  C4 C5 . 1.522(9) yes
  C4 H4A . 0.97 ?
  C4 H4B . 0.97 ?
  C5 C6 . 1.534(10) yes
  C5 C8 . 1.551(10) yes
  C5 H5 . 0.98 ?
  C6 H6A . 0.97 ?
  C6 H6B . 0.97 ?
  C7 H7A . 0.96 ?
  C7 H7B . 0.96 ?
  C7 H7C . 0.96 ?
  C8 C9 . 1.526(10) yes
  C8 C10 . 1.530(9) yes
  C9 H9A . 0.96 ?
  C9 H9B . 0.96 ?
  C9 H9C . 0.96 ?
  C10 H10A . 0.96 ?
  C10 H10B . 0.96 ?
  C10 H10C . 0.96 ?