data_2007096
_journal_name_full  'Acta Crystallographica'
_journal_year  1998
_journal_volume  C54
_journal_page_first  389
_journal_page_last  390
_publ_section_title
;
A Cyclic Sulfate with a Seven-Membered Ring:
1,3,2-Dioxathiepane 2,2-Dioxide
;
loop_
_publ_author_name
  'Kr\"uger, Carl'
  'Kessler, Magnus'
  'Six, Christian'
  'Leitner, Walter'
_chemical_name_common  Tetramethylsulfate
_chemical_formula_moiety  'C4 H8 O4 S'
_chemical_formula_sum  'C4 H8 O4 S'
_chemical_formula_weight  152.16
_symmetry_cell_setting  'triclinic'
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  6.4376(8)
_cell_length_b  9.7440(9)
_cell_length_c  10.8177(10)
_cell_angle_alpha  92.328(8)
_cell_angle_beta  96.772(11)
_cell_angle_gamma  99.011(11)
_cell_volume  664.31(12)
_cell_formula_units_Z  4
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  1.521
_diffrn_ambient_temperature  293
_refine_ls_R_factor_obs  .042
_refine_ls_wR_factor_obs  .096
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
  C1  .7742(5)  .4482(3)  .6367(3)  .0593(7) Uani d . 1 . C
  C2  .8078(5)  .3066(3)  .5967(4)  .0659(8) Uani d . 1 . C
  C3  .6123(5)  .2066(3)  .5451(3)  .0653(8) Uani d . 1 . C
  C4  .4385(5)  .1906(3)  .6252(3)  .0631(7) Uani d . 1 . C
  H1A  .688(4)  .495(3)  .574(3)  .059(8) Uiso d . 1 . H
  H1B  .891(5)  .506(4)  .660(3)  .073(9) Uiso d . 1 . H
  H2A  .866(5)  .264(3)  .669(3)  .072(9) Uiso d . 1 . H
  H2B  .884(5)  .316(3)  .543(3)  .068(9) Uiso d . 1 . H
  H3A  .650(5)  .116(4)  .527(3)  .087(10) Uiso d . 1 . H
  H3B  .558(4)  .234(3)  .472(3)  .057(8) Uiso d . 1 . H
  H4A  .480(4)  .178(3)  .708(3)  .058(8) Uiso d . 1 . H
  H4B  .314(5)  .117(3)  .591(3)  .073(9) Uiso d . 1 . H
  O1  .3594(4)  .5536(2)  .6918(2)  .0836(7) Uani d . 1 . O
  O2  .3634(4)  .3843(3)  .8497(2)  .0929(8) Uani d . 1 . O
  O3  .6687(3)  .4414(2)  .7503(2)  .0583(5) Uani d . 1 . O
  O4  .3477(3)  .3208(2)  .6271(2)  .0589(5) Uani d . 1 . O
  S1  .42478(10)  .43097(7)  .73632(6)  .0551(2) Uani d . 1 . S
  C5 1.3102(5)  .8560(4)  .8343(4)  .0779(10) Uani d . 1 . C
  C6 1.2997(6)  .7918(5)  .9549(4)  .0853(11) Uani d . 1 . C
  C7 1.0992(6)  .6917(4)  .9643(4)  .0762(9) Uani d . 1 . C
  C8  .8989(5)  .7491(4)  .9331(3)  .0679(8) Uani d . 1 . C
  H5A 1.262(5)  .794(4)  .758(3)  .077(10) Uiso d . 1 . H
  H5B 1.428(7)  .918(4)  .832(4)  .106(13) Uiso d . 1 . H
  H6A 1.320(5)  .869(4)  1.021(4)  .089(12) Uiso d . 1 . H
  H6B 1.396(7)  .743(5)  .962(4)  .115(15) Uiso d . 1 . H
  H7A 1.093(5)  .603(4)  .906(3)  .091(11) Uiso d . 1 . H
  H7B 1.091(6)  .665(4)  1.041(4)  .092(11) Uiso d . 1 . H
  H8A  .899(5)  .839(4)  .974(3)  .072(9) Uiso d . 1 . H
  H8B  .779(6)  .682(4)  .947(3)  .088(10) Uiso d . 1 . H
  O5  .9555(5)  .8906(3)  .6239(2)  .1070(9) Uani d . 1 . O
  O6  .8194(4) 1.0114(3)  .7887(3)  .0958(8) Uani d . 1 . O
  O7  .8678(3)  .7693(2)  .7986(2)  .0647(5) Uani d . 1 . O
  O8 1.1626(3)  .9590(2)  .8242(2)  .0667(5) Uani d . 1 . O
  S2  .94161(11)  .91260(8)  .75122(6)  .0585(2) Uani d . 1 . S
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
  C1  .044(2)  .064(2)  .067(2)  .0002(14)  .0110(13)  .0055(14)
  C2  .051(2)  .076(2)  .079(2)  .0222(15)  .023(2)  .010(2)
  C3  .070(2)  .059(2)  .070(2)  .0167(15)  .015(2)  -.003(2)
  C4  .065(2)  .050(2)  .073(2)  -.0003(14)  .013(2)  .0022(15)
  O1  .095(2)  .0795(15)  .092(2)  .0495(13)  .0237(13)  .0152(12)
  O2  .103(2)  .125(2)  .0634(13)  .033(2)  .0420(12)  .0232(14)
  O3  .0521(11)  .0695(12)  .0518(10)  .0112(9)  .0003(8)  .0001(9)
  O4  .0416(9)  .0703(12)  .0646(11)  .0111(8)  .0040(8)  .0020(9)
  S1  .0552(4)  .0645(4)  .0513(4)  .0194(3)  .0161(3)  .0069(3)
  C5  .042(2)  .087(2)  .110(3)  .015(2)  .023(2)  .015(2)
  C6  .056(2)  .108(3)  .095(3)  .031(2)  -.005(2)  .015(2)
  C7  .088(2)  .083(2)  .067(2)  .032(2)  .016(2)  .028(2)
  C8  .064(2)  .076(2)  .069(2)  .009(2)  .0254(15)  .021(2)
  O5  .134(2)  .137(2)  .0543(13)  .031(2)  .0138(13)  .0196(14)
  O6  .086(2)  .093(2)  .127(2)  .0513(14)  .0327(15)  .034(2)
  O7  .0580(11)  .0629(12)  .0677(12)  -.0028(9)  .0007(9)  .0100(10)
  O8  .0564(11)  .0535(11)  .0910(14)  .0038(9)  .0174(10)  .0087(10)
  S2  .0559(4)  .0668(5)  .0577(4)  .0175(3)  .0123(3)  .0163(3)
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
  C1 O3 . 1.471(3) yes
  C1 C2 . 1.485(4) yes
  C2 C3 . 1.500(5) yes
  C3 C4 . 1.488(4) yes
  C4 O4 . 1.478(3) yes
  O1 S1 . 1.412(2) yes
  O2 S1 . 1.404(2) yes
  O3 S1 . 1.546(2) yes
  O4 S1 . 1.545(2) yes
  C5 O8 . 1.486(4) yes
  C5 C6 . 1.474(5) yes
  C6 C7 . 1.508(6) yes
  C7 C8 . 1.492(4) yes
  C8 O7 . 1.471(4) yes
  O5 S2 . 1.401(2) yes
  O6 S2 . 1.411(2) yes
  O7 S2 . 1.532(2) yes
  O8 S2 . 1.535(2) yes