#------------------------------------------------------------------------------
#$Date: 2011-09-28 16:24:46 +0200 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/89/2008902.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_2008902
loop_
_publ_author_name
'Dobson, Allison J.'
'Gerkin, Roger E.'
_publ_section_title
;
C---H...O interactions in dimethyl
6,6'-dimethoxy-3,3',5,5'-tetramethylbiphenyl-2,2'-dicarboxylate
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1496
_journal_page_last               1499
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C22 H26 O6'
_chemical_formula_sum            'C22 H26 O6'
_chemical_formula_weight         386.44
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.8980(10)
_cell_length_b                   9.190(2)
_cell_length_c                   15.525(2)
_cell_measurement_temperature    296
_cell_volume                     2125.6(8)
_diffrn_ambient_temperature      296
_exptl_crystal_density_diffrn    1.207
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 14 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2008902
loop_
_symmetry_equiv_pos_as_xyz
'  +x,  +y,  +z'
1/2-x,1/2-y,1/2+z
'1/2+x,1/2-y,  -z'
'  -x,  +y,1/2-z'
'  -x,  -y,  -z'
1/2+x,1/2+y,1/2-z
'1/2-x,1/2+y,  +z'
'  +x,  -y,1/2+z'
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 0.1110(10) 0.0412(9) 0.0960(10) 0.0070(10) 0.0030(10) 0.0044(10)
O2 0.0990(10) 0.0710(10) 0.0810(10) 0.0190(10) -0.0120(10) 0.0060(10)
O3 0.0660(10) 0.0427(9) 0.0840(10) 0.0091(9) -0.0010(10) -0.0011(9)
C1 0.0470(10) 0.0350(10) 0.059(2) -0.0020(10) 0.0010(10) -0.0020(10)
C2 0.0530(10) 0.0400(10) 0.060(2) -0.0020(10) 0.0020(10) 0.0020(10)
C3 0.0520(10) 0.0500(10) 0.070(2) 0.0010(10) 0.0060(10) -0.0060(10)
C4 0.067(2) 0.059(2) 0.062(2) -0.0090(10) 0.0110(10) -0.0040(10)
C5 0.066(2) 0.0450(10) 0.060(2) -0.0080(10) -0.0020(10) 0.0030(10)
C6 0.0530(10) 0.0370(10) 0.062(2) -0.0010(10) -0.0010(10) -0.0050(10)
C7 0.055(2) 0.051(2) 0.076(2) 0.0100(10) 0.011(2) -0.001(2)
C8 0.150(3) 0.0450(10) 0.135(3) 0.022(2) 0.007(2) 0.022(2)
C9 0.072(2) 0.088(2) 0.091(2) 0.018(2) 0.018(2) -0.004(2)
C10 0.102(2) 0.069(2) 0.076(2) -0.005(2) -0.001(2) 0.016(2)
C11 0.075(2) 0.082(2) 0.144(3) 0.018(2) -0.017(2) -0.020(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_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
O1 0.40270(10) 0.8023(2) 0.28620(10) 0.0827(6) Uani ? ? 1
O2 0.35920(10) 0.6557(2) 0.17900(10) 0.0837(7) Uani ? ? 1
O3 0.55770(10) 0.23800(10) 0.33190(10) 0.0644(5) Uani ? ? 1
C1 0.47550(10) 0.4510(2) 0.29210(10) 0.0470(7) Uani ? ? 1
C2 0.40930(10) 0.5528(2) 0.31270(10) 0.0508(7) Uani ? ? 1
C3 0.36040(10) 0.5428(2) 0.3893(2) 0.0571(8) Uani ? ? 1
C4 0.3803(2) 0.4301(3) 0.44500(10) 0.0629(8) Uani ? ? 1
C5 0.4474(2) 0.3296(2) 0.42810(10) 0.0570(8) Uani ? ? 1
C6 0.49390(10) 0.3415(2) 0.35170(10) 0.0506(7) Uani ? ? 1
C7 0.3874(2) 0.6721(2) 0.2506(2) 0.0608(8) Uani ? ? 1
C8 0.3819(2) 0.9282(2) 0.2343(2) 0.1100(10) Uani ? ? 1
C9 0.2839(2) 0.6461(3) 0.4105(2) 0.0835(9) Uani ? ? 1
C10 0.4670(2) 0.2076(3) 0.4905(2) 0.0821(10) Uani ? ? 1
C11 0.6470(2) 0.2770(3) 0.3498(2) 0.1000(10) Uani ? ? 1
H4 0.3458 0.4210 0.4983 0.0754 Uiso calc C4 1
H8A1 0.3178 0.9507 0.2394 0.1326 Uiso calc C8 0.48(3)
H8A2 0.4173 1.0115 0.2543 0.1326 Uiso calc C8 0.484
H8A3 0.3964 0.9078 0.1739 0.1326 Uiso calc C8 0.484
H8B1 0.4300 0.9441 0.1922 0.1326 Uiso calc C8 0.516
H8B2 0.3747 1.0149 0.2703 0.1326 Uiso calc C8 0.516
H8B3 0.3258 0.9108 0.2029 0.1326 Uiso calc C8 0.516
H9A1 0.2474 0.6044 0.4568 0.1012 Uiso calc C9 0.79(2)
H9A2 0.3085 0.7397 0.4291 0.1012 Uiso calc C9 0.786
H9A3 0.2466 0.6603 0.3589 0.1012 Uiso calc C9 0.786
H9B1 0.2793 0.6593 0.4730 0.1012 Uiso calc C9 0.214
H9B2 0.2952 0.7395 0.3822 0.1012 Uiso calc C9 0.214
H9B3 0.2279 0.6061 0.3873 0.1012 Uiso calc C9 0.214
H10A1 0.4193 0.2032 0.5339 0.0991 Uiso calc C10 0.65(2)
H10A2 0.4696 0.1152 0.4592 0.0991 Uiso calc C10 0.649
H10A3 0.5247 0.2256 0.5189 0.0991 Uiso calc C10 0.649
H10B1 0.4178 0.1364 0.4883 0.0991 Uiso calc C10 0.351
H10B2 0.5235 0.1603 0.4746 0.0991 Uiso calc C10 0.351
H10B3 0.4713 0.2484 0.5487 0.0991 Uiso calc C10 0.351
H11A1 0.6857 0.1916 0.3429 0.1209 Uiso calc C11 0.59(3)
H11A2 0.6660 0.3535 0.3100 0.1209 Uiso calc C11 0.592
H11A3 0.6512 0.3127 0.4092 0.1209 Uiso calc C11 0.592
H11B1 0.6831 0.2764 0.2971 0.1209 Uiso calc C11 0.408
H11B2 0.6718 0.2083 0.3919 0.1209 Uiso calc C11 0.408
H11B3 0.6477 0.3736 0.3764 0.1209 Uiso calc C11 0.408
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C7 ? ? 1.338(3) yes
O1 C8 ? ? 1.445(3) yes
O2 C7 ? ? 1.197(3) yes
O3 C6 ? ? 1.380(2) yes
O3 C11 ? ? 1.406(3) yes
C1 C1 ? 4_655 1.497(4) yes
C1 C2 ? ? 1.396(2) no
C1 C6 ? ? 1.394(3) no
C2 C3 ? ? 1.397(3) no
C2 C7 ? ? 1.497(3) no
C3 C4 ? ? 1.381(3) no
C3 C9 ? ? 1.520(3) no
C4 C5 ? ? 1.385(3) no
C4 H4 ? ? 0.98 no
C5 C6 ? ? 1.379(3) no
C5 C10 ? ? 1.510(3) no
C8 H8A1 ? ? 0.98 no
C8 H8A2 ? ? 0.98 no
C8 H8A3 ? ? 0.98 no
C8 H8B1 ? ? 0.98 no
C8 H8B2 ? ? 0.98 no
C8 H8B3 ? ? 0.98 no
C9 H9A1 ? ? 0.98 no
C9 H9A2 ? ? 0.98 no
C9 H9A3 ? ? 0.98 no
C9 H9B1 ? ? 0.98 no
C9 H9B2 ? ? 0.98 no
C9 H9B3 ? ? 0.98 no
C10 H10A1 ? ? 0.98 no
C10 H10A2 ? ? 0.98 no
C10 H10A3 ? ? 0.98 no
C10 H10B1 ? ? 0.98 no
C10 H10B2 ? ? 0.98 no
C10 H10B3 ? ? 0.98 no
C11 H11A1 ? ? 0.98 no
C11 H11A2 ? ? 0.98 no
C11 H11A3 ? ? 0.98 no
C11 H11B1 ? ? 0.98 no
C11 H11B2 ? ? 0.98 no
C11 H11B3 ? ? 0.98 no