#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011167.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_2011167
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  e304
_journal_page_last  e304
_publ_section_title
;
2,2',4,4',6,6'-Hexamethyl-4,4'-bi[4H-pyranyl]
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'Ziemer, Burkhard'
  'Grubert, Lutz'
_chemical_formula_sum  'C16 H22 O2'
_chemical_formula_weight  246.34
_chemical_melting_point  385.0(10)
_symmetry_cell_setting  Monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  7.842(2)
_cell_length_b  11.458(3)
_cell_length_c  8.824(2)
_cell_angle_alpha  90.00
_cell_angle_beta  114.26(3)
_cell_angle_gamma  90.00
_cell_volume  722.9(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  180(2)
_exptl_crystal_density_diffrn  1.132
_diffrn_ambient_temperature  180(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  C2  .73063(16)  .83938(10)  .06204(13)  .0281(3) Uani d . 1 . . C
  C3  .8723(3)  .85917(15)  .0177(2)  .0266(4) Uani d P  .891(4) A 1 C
  H3  .8907  .8051  -.0559  .029 Uiso calc PR  .891(4) A 1 H
  C3S  .803(2)  .8875(12)  -.0326(19)  .026(3) Uani d P  .109(4) A 2 C
  H3S  .7959  .8418  -.1247  .028 Uiso calc PR  .109(4) A 2 H
  C4 1.00485(16)  .96160(10)  .07662(14)  .0234(4) Uani d P  .891(4) . 1 C
  C4S  .8967(14) 1.0075(7)  -.0162(11)  .023(3) Uani d P  .109(4) . 2 C
  C5  .9479(3) 1.03271(15)  .1930(2)  .0269(3) Uani d P  .891(4) A 1 C
  H5 1.0195 1.1004  .2418  .030 Uiso calc PR  .891(4) A 1 H
  C5S  .879(2) 1.0618(11)  .1365(17)  .022(3) Uani d P  .109(4) A 2 C
  H5S  .9228 1.1394  .1657  .024 Uiso calc PR  .109(4) A 2 H
  C6  .80534(16) 1.00757(10)  .23210(13)  .0283(3) Uani d . 1 . . C
  C7  .59953(19)  .73796(11)  .01132(17)  .0387(3) Uani d . 1 A . C
  H7A  .6207  .6892  .1086  .043 Uiso calc R 1 . . H
  H7B  .6216  .6918  -.0724  .043 Uiso calc R 1 . . H
  H7C  .4703  .7664  -.0356  .043 Uiso calc R 1 . . H
  C8 1.20699(16)  .91696(11)  .17409(15)  .0319(3) Uani d . 1 . . C
  H8A 1.294(2)  .9824(13)  .2193(17)  .035 Uiso d . 1 . . H
  H8B 1.251(2)  .8719(13)  .1089(17)  .035 Uiso d . 1 . . H
  H8C 1.209(2)  .8641(12)  .2617(18)  .035 Uiso d . 1 . . H
  C9  .7508(2) 1.07188(12)  .35281(16)  .0406(3) Uani d . 1 A . C
  H9A  .6195 1.0957  .2976  .045 Uiso calc R 1 . . H
  H9B  .8299 1.1412  .3930  .045 Uiso calc R 1 . . H
  H9C  .7673 1.0209  .4470  .045 Uiso calc R 1 . . H
  O1  .69443(12)  .90995(8)  .17293(11)  .0371(3) Uani d . 1 A . O
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
  C2  .0295(6)  .0277(5)  .0284(5)  -.0042(4)  .0132(4)  -.0009(4)
  C3  .0273(9)  .0237(8)  .0317(8)  -.0012(6)  .0150(7)  -.0020(6)
  C3S  .028(7)  .023(6)  .028(7)  -.006(5)  .014(6)  -.014(5)
  C4  .0198(6)  .0248(6)  .0269(6)  -.0009(4)  .0108(5)  -.0002(5)
  C4S  .039(6)  .015(4)  .017(4)  .000(4)  .013(4)  .002(3)
  C5  .0275(8)  .0262(7)  .0272(8)  -.0034(6)  .0113(6)  -.0030(6)
  C5S  .029(7)  .018(5)  .022(6)  -.005(4)  .013(5)  -.009(4)
  C6  .0310(6)  .0288(5)  .0279(5)  -.0006(4)  .0149(4)  -.0013(4)
  C7  .0374(7)  .0350(6)  .0458(7)  -.0121(5)  .0193(5)  -.0038(5)
  C8  .0247(6)  .0351(6)  .0340(6)  .0055(5)  .0103(5)  .0054(5)
  C9  .0528(8)  .0392(7)  .0412(7)  .0004(6)  .0307(6)  -.0045(5)
  O1  .0385(5)  .0388(5)  .0451(5)  -.0113(4)  .0285(4)  -.0098(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
  C2 C3S . 1.306(14) ?
  C2 C3 . 1.340(2) ?
  C2 O1 . 1.3856(14) ?
  C2 C7 . 1.4931(16) ?
  C3 C4 . 1.511(2) ?
  C3S C4S . 1.539(15) ?
  C4 C5 . 1.5147(18) ?
  C4 C8 . 1.5472(16) ?
  C4 C4 3_775 1.589(2) ?
  C4S C4S 3_775 1.53(2) ?
  C4S C5S . 1.542(13) ?
  C4S C8 3_775 1.556(9) ?
  C5 C6 . 1.3303(19) ?
  C5S C6 . 1.353(12) ?
  C6 O1 . 1.3810(14) ?
  C6 C9 . 1.4948(15) ?
  C8 C4S 3_775 1.556(9) ?