#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/22/2202237.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_2202237
loop_
_publ_author_name
'P. G. Aravindan'
'M. Yogavel'
'M. Thirumavalavan'
'P. Akilan'
'D. Velmurugan'
'M. Kandaswamy'
'S. Shanmuga Sundara Raj'
'H.-K. Fun'
_publ_section_title
;
3,4:9,10-Dibenzo-1,12-diformyl-5,8-dioxododecane
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o806
_journal_page_last               o807
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C16 H14 O4'
_chemical_formula_moiety         'C16 H14 O4'
_chemical_formula_sum            'C16 H14 O4'
_chemical_formula_weight         270.27
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                83.054(2)
_cell_angle_beta                 75.008(2)
_cell_angle_gamma                67.219(2)
_cell_formula_units_Z            2
_cell_length_a                   7.7956(7)
_cell_length_b                   8.4511(8)
_cell_length_c                   11.4697(11)
_cell_measurement_temperature    293(2)
_cell_volume                     672.80(11)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.334
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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               2202237
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.0784(4) 0.7888(4) -0.0461(2) 0.0759(9) Uani d . 1 . . O
O2 0.4719(3) 0.8211(3) 0.09749(19) 0.0488(7) Uani d . 1 . . O
O3 0.4016(3) 0.8694(3) 0.35573(18) 0.0482(7) Uani d . 1 . . O
O4 0.2152(5) 0.5866(4) 0.6190(3) 0.0837(10) Uani d . 1 . . O
C1 0.2041(5) 0.7996(5) -0.0087(3) 0.0537(10) Uani d . 1 . . C
H1 0.1678 0.8658 0.0589 0.064 Uiso calc R 1 . . H
C2 0.4092(5) 0.7172(4) -0.0607(3) 0.0412(8) Uani d . 1 . . C
C3 0.4717(5) 0.6241(4) -0.1657(3) 0.0512(9) Uani d . 1 . . C
H3 0.3831 0.6114 -0.2009 0.061 Uiso calc R 1 . . H
C4 0.6634(6) 0.5510(5) -0.2176(3) 0.0598(10) Uani d . 1 . . C
H4 0.7047 0.4898 -0.2882 0.072 Uiso calc R 1 . . H
C5 0.7954(5) 0.5688(5) -0.1642(3) 0.0568(10) Uani d . 1 . . C
H5 0.9251 0.5198 -0.2001 0.068 Uiso calc R 1 . . H
C6 0.7384(5) 0.6571(4) -0.0596(3) 0.0471(9) Uani d . 1 . . C
H6 0.8284 0.6681 -0.0247 0.056 Uiso calc R 1 . . H
C7 0.5440(4) 0.7302(4) -0.0063(3) 0.0385(8) Uani d . 1 . . C
C8 0.6004(5) 0.8395(5) 0.1585(3) 0.0501(9) Uani d . 1 . . C
H8A 0.6890 0.8842 0.1031 0.060 Uiso calc R 1 . . H
H8B 0.6734 0.7289 0.1900 0.060 Uiso calc R 1 . . H
C9 0.4851(5) 0.9606(5) 0.2593(3) 0.0494(9) Uani d . 1 . . C
H9A 0.5663 1.0036 0.2868 0.059 Uiso calc R 1 . . H
H9B 0.3856 1.0574 0.2321 0.059 Uiso calc R 1 . . H
C10 0.2935(4) 0.9571(4) 0.4586(3) 0.0396(8) Uani d . 1 . . C
C11 0.2198(5) 0.8611(4) 0.5527(3) 0.0426(8) Uani d . 1 . . C
C12 0.1026(5) 0.9452(5) 0.6585(3) 0.0537(9) Uani d . 1 . . C
H12 0.0524 0.8838 0.7215 0.064 Uiso calc R 1 . . H
C13 0.0600(6) 1.1148(5) 0.6716(3) 0.0606(10) Uani d . 1 . . C
H13 -0.0202 1.1691 0.7423 0.073 Uiso calc R 1 . . H
C14 0.1370(6) 1.2064(5) 0.5788(3) 0.0598(10) Uani d . 1 . . C
H14 0.1107 1.3218 0.5883 0.072 Uiso calc R 1 . . H
C15 0.2512(5) 1.1281(5) 0.4734(3) 0.0498(9) Uani d . 1 . . C
H15 0.3006 1.1912 0.4114 0.060 Uiso calc R 1 . . H
C16 0.2658(6) 0.6784(5) 0.5405(3) 0.0594(10) Uani d . 1 . . C
H16 0.3395 0.6293 0.4669 0.071 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 0.0534(17) 0.103(2) 0.087(2) -0.0422(17) -0.0279(15) 0.0081(17)
O2 0.0387(13) 0.0626(16) 0.0484(13) -0.0209(11) -0.0072(11) -0.0129(12)
O3 0.0607(15) 0.0429(14) 0.0437(13) -0.0250(12) -0.0075(12) -0.0010(11)
O4 0.115(3) 0.0615(19) 0.083(2) -0.0504(19) -0.0168(18) 0.0162(16)
C1 0.048(2) 0.070(3) 0.048(2) -0.0315(19) -0.0087(18) 0.0065(19)
C2 0.0451(19) 0.0428(19) 0.0406(17) -0.0235(15) -0.0097(15) 0.0056(15)
C3 0.064(2) 0.048(2) 0.052(2) -0.0286(19) -0.0203(19) 0.0044(18)
C4 0.077(3) 0.053(2) 0.046(2) -0.026(2) -0.004(2) -0.0108(18)
C5 0.050(2) 0.054(2) 0.055(2) -0.0159(18) 0.0041(18) -0.0071(18)
C6 0.042(2) 0.050(2) 0.052(2) -0.0220(16) -0.0084(17) -0.0016(17)
C7 0.0402(19) 0.0394(18) 0.0359(16) -0.0181(14) -0.0039(15) -0.0003(15)
C8 0.0418(19) 0.065(2) 0.050(2) -0.0265(17) -0.0120(17) -0.0013(18)
C9 0.052(2) 0.056(2) 0.0446(18) -0.0286(18) -0.0079(17) 0.0022(17)
C10 0.0429(18) 0.042(2) 0.0403(17) -0.0176(15) -0.0173(15) -0.0030(15)
C11 0.049(2) 0.044(2) 0.0434(18) -0.0225(16) -0.0198(16) 0.0065(16)
C12 0.057(2) 0.064(3) 0.0440(19) -0.0267(19) -0.0128(18) 0.0022(18)
C13 0.068(3) 0.058(3) 0.051(2) -0.020(2) -0.0053(19) -0.014(2)
C14 0.075(3) 0.050(2) 0.060(2) -0.025(2) -0.020(2) -0.005(2)
C15 0.060(2) 0.046(2) 0.049(2) -0.0254(18) -0.0153(18) 0.0005(17)
C16 0.071(3) 0.055(2) 0.058(2) -0.028(2) -0.018(2) 0.003(2)
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 C1 . 1.204(4) y
O2 C7 . 1.365(3) y
O2 C8 . 1.423(3) y
O3 C10 . 1.365(4) y
O3 C9 . 1.432(3) y
O4 C16 . 1.205(4) y
C1 C2 . 1.464(5) y
C1 H1 . 0.9300 ?
C2 C3 . 1.391(4) ?
C2 C7 . 1.397(4) ?
C3 C4 . 1.372(5) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.387(5) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.370(4) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.393(4) ?
C6 H6 . 0.9300 ?
C8 C9 . 1.493(4) y
C8 H8A . 0.9700 ?
C8 H8B . 0.9700 ?
C9 H9A . 0.9700 ?
C9 H9B . 0.9700 ?
C10 C15 . 1.374(4) ?
C10 C11 . 1.408(4) ?
C11 C12 . 1.394(5) ?
C11 C16 . 1.459(5) y
C12 C13 . 1.358(5) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.386(5) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.368(5) ?
C14 H14 . 0.9300 ?
C15 H15 . 0.9300 ?
C16 H16 . 0.9300 ?