#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/89/2008901.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_2008901
loop_
_publ_author_name
'Jene, Paul G.'
'Ibers, James A.'
_publ_section_title
;
Di-(1,3-dioxane-2-yl)arenes: precursors to linked porphyrins
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1593
_journal_page_last               1595
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C14 H18 O4'
_chemical_formula_weight         250.28
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 103.604(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.064(5)
_cell_length_b                   8.696(2)
_cell_length_c                   11.943(2)
_cell_measurement_temperature    153(2)
_cell_volume                     2630.9(8)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.264
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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               2008901
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
O1 0.41808(6) 0.0098(2) 0.91602(13) 0.0343(5) Uani d . 1 . . O
O2 0.43080(6) 0.18691(19) 1.06698(13) 0.0360(5) Uani d . 1 . . O
O3 0.30057(6) 0.15975(19) 0.61805(13) 0.0380(5) Uani d . 1 . . O
O4 0.27839(7) 0.22530(19) 0.79023(13) 0.0376(5) Uani d . 1 . . O
C1 0.40139(10) 0.2736(3) 0.8730(2) 0.0287(7) Uani d . 1 . . C
C2 0.36407(9) 0.2796(3) 0.7678(2) 0.0280(7) Uani d . 1 . . C
C3 0.36869(10) 0.3945(3) 0.6901(2) 0.0347(7) Uani d . 1 . . C
H3A 0.3435 0.4001 0.6184 0.042 Uiso calc R 1 . . H
C4 0.40920(10) 0.5014(3) 0.7149(2) 0.0366(7) Uani d . 1 . . C
H4A 0.4119 0.5789 0.6605 0.044 Uiso calc R 1 . . H
C5 0.44540(10) 0.4941(3) 0.8187(2) 0.0397(7) Uani d . 1 . . C
H5A 0.4731 0.5676 0.8367 0.048 Uiso calc R 1 . . H
C6 0.44175(10) 0.3800(3) 0.8972(2) 0.0346(7) Uani d . 1 . . C
H6A 0.4673 0.3749 0.9684 0.042 Uiso calc R 1 . . H
C7 0.39939(10) 0.1457(3) 0.9582(2) 0.0306(7) Uani d . 1 . . C
H7A 0.3621 0.1302 0.9640 0.037 Uiso calc R 1 . . H
C8 0.41758(10) -0.1186(3) 0.9930(2) 0.0398(8) Uani d . 1 . . C
H8A 0.4325 -0.2108 0.9636 0.048 Uiso calc R 1 . . H
H8B 0.3808 -0.1420 0.9963 0.048 Uiso calc R 1 . . H
C9 0.44987(10) -0.0799(3) 1.11250(19) 0.0354(7) Uani d . 1 . . C
H9A 0.4467 -0.1634 1.1668 0.043 Uiso calc R 1 . . H
H9B 0.4875 -0.0690 1.1113 0.043 Uiso calc R 1 . . H
C10 0.42965(10) 0.0685(3) 1.1508(2) 0.0401(8) Uani d . 1 . . C
H10A 0.3931 0.0542 1.1592 0.048 Uiso calc R 1 . . H
H10B 0.4519 0.0993 1.2266 0.048 Uiso calc R 1 . . H
C11 0.31846(9) 0.1694(3) 0.73958(19) 0.0315(7) Uani d . 1 . . C
H11A 0.3302 0.0656 0.7717 0.038 Uiso calc R 1 . . H
C12 0.25711(10) 0.0556(3) 0.5860(2) 0.0454(8) Uani d . 1 . . C
H12A 0.2685 -0.0491 0.6137 0.054 Uiso calc R 1 . . H
H12B 0.2450 0.0521 0.5011 0.054 Uiso calc R 1 . . H
C13 0.21243(10) 0.1068(3) 0.6375(2) 0.0442(8) Uani d . 1 . . C
H13A 0.1836 0.0298 0.6211 0.053 Uiso calc R 1 . . H
H13B 0.1982 0.2062 0.6035 0.053 Uiso calc R 1 . . H
C14 0.23337(10) 0.1238(3) 0.7661(2) 0.0429(8) Uani d . 1 . . C
H14A 0.2054 0.1659 0.8008 0.051 Uiso calc R 1 . . H
H14B 0.2437 0.0218 0.8009 0.051 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
O1 0.0464(12) 0.0292(12) 0.0275(10) 0.0025(10) 0.0094(8) 0.0014(9)
O2 0.0501(12) 0.0365(12) 0.0191(10) 0.0003(10) 0.0033(9) 0.0008(9)
O3 0.0383(12) 0.0486(14) 0.0256(11) -0.0080(10) 0.0046(8) 0.0000(9)
O4 0.0348(11) 0.0387(13) 0.0446(11) -0.0048(10) 0.0200(9) -0.0045(9)
C1 0.0328(17) 0.0270(18) 0.0284(16) 0.0014(14) 0.0117(13) -0.0014(13)
C2 0.0320(17) 0.0230(17) 0.0290(16) 0.0000(14) 0.0075(13) -0.0027(13)
C3 0.0371(18) 0.0355(19) 0.0316(16) 0.0019(15) 0.0083(14) 0.0020(15)
C4 0.0406(18) 0.0344(19) 0.0367(18) -0.0018(16) 0.0130(15) 0.0073(14)
C5 0.0383(19) 0.041(2) 0.0442(18) -0.0092(15) 0.0180(15) -0.0016(16)
C6 0.0325(17) 0.042(2) 0.0284(16) -0.0021(15) 0.0045(13) 0.0029(14)
C7 0.0327(17) 0.0305(19) 0.0290(16) 0.0006(14) 0.0082(13) 0.0014(14)
C8 0.0468(19) 0.033(2) 0.0393(18) 0.0030(15) 0.0106(15) 0.0045(14)
C9 0.0368(18) 0.039(2) 0.0305(17) -0.0016(15) 0.0072(14) 0.0077(14)
C10 0.0463(19) 0.049(2) 0.0237(16) -0.0007(16) 0.0054(14) 0.0102(15)
C11 0.0356(17) 0.0342(19) 0.0251(15) 0.0043(14) 0.0079(13) 0.0040(13)
C12 0.043(2) 0.058(2) 0.0311(17) -0.0135(18) 0.0001(15) -0.0007(15)
C13 0.0351(18) 0.049(2) 0.0429(19) -0.0087(15) -0.0026(15) 0.0132(15)
C14 0.0361(18) 0.046(2) 0.049(2) -0.0099(16) 0.0140(15) -0.0006(16)
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
O1 C8 . 1.448(3) yes
O4 C14 . 1.442(3) yes
C8 C9 . 1.515(3) yes
C13 C14 . 1.512(3) yes
C9 C10 . 1.505(3) yes
C12 C13 . 1.506(3) yes
O2 C10 . 1.441(3) yes
O3 C12 . 1.430(3) yes
O2 C7 . 1.409(3) yes
O3 C11 . 1.419(2) yes
O1 C7 . 1.416(3) yes
O4 C11 . 1.411(2) yes
C1 C6 . 1.380(3) ?
C1 C2 . 1.398(3) ?
C1 C7 . 1.516(3) ?
C2 C3 . 1.388(3) ?
C2 C11 . 1.502(3) ?
C3 C4 . 1.385(3) ?
C4 C5 . 1.372(3) ?
C5 C6 . 1.383(3) ?