#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013967.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_2013967
loop_
_publ_author_name
'Dale, Sophie H.'
'Elsegood, Mark R.J.'
_publ_section_title
;
Hydrogen-bonding adducts of benzenepolycarboxylic acids with
N,N-dimethylformamide:
benzene-1,4-dicarboxylic acid N,N-dimethylformamide disolvate,
benzene-1,2,4,5-tetracarboxylic acid N,N-dimethylformamide tetrasolvate and
benzene-1,2,3-tricarboxylic acid N,N-dimethylformamide disolvate monohydrate
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              o444
_journal_page_last               o448
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C8 H6 O4, 2C3 H7 N O'
_chemical_formula_moiety         'C8 H6 O4, 2C3 H7 N O'
_chemical_formula_sum            'C14 H20 N2 O6'
_chemical_formula_weight         312.32
_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                90.00
_cell_angle_beta                 104.661(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.663(4)
_cell_length_b                   7.5404(13)
_cell_length_c                   21.929(4)
_cell_measurement_temperature    150(2)
_cell_volume                     3145.5(10)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.319
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (12 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2013967
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
C1 0.08996(9) 0.4816(2) 0.12585(8) 0.0267(4) Uani d . 1 . . C
C2 0.13670(10) 0.4234(3) 0.18115(8) 0.0311(4) Uani d . 1 . . C
H2A 0.1455 0.4949 0.2180 0.037 Uiso calc R 1 . . H
C3 0.17034(10) 0.2617(3) 0.18240(8) 0.0308(4) Uani d . 1 . . C
H3 0.2021 0.2224 0.2202 0.037 Uiso calc R 1 . . H
C4 0.15803(9) 0.1568(3) 0.12877(8) 0.0266(4) Uani d . 1 . . C
C5 0.11138(9) 0.2154(3) 0.07347(8) 0.0284(4) Uani d . 1 . . C
H5 0.1026 0.1441 0.0366 0.034 Uiso calc R 1 . . H
C6 0.07778(9) 0.3770(3) 0.07211(8) 0.0291(4) Uani d . 1 . . C
H6 0.0462 0.4165 0.0342 0.035 Uiso calc R 1 . . H
C7 0.05241(10) 0.6548(3) 0.12306(9) 0.0320(4) Uani d . 1 . . C
O1 0.01091(8) 0.7059(2) 0.07458(7) 0.0441(4) Uani d D 1 A . O
H1X 0.004(8) 0.827(5) 0.069(7) 0.066 Uiso d PD 0.172(4) A 2 H
O2 0.06678(8) 0.7443(2) 0.17520(7) 0.0476(4) Uani d D 1 . . O
H2 0.0400(16) 0.847(4) 0.1725(15) 0.071 Uiso d PD 0.828(4) A 1 H
C8 0.19606(9) -0.0154(3) 0.13084(8) 0.0304(4) Uani d . 1 . . C
O3 0.23846(8) -0.0690(2) 0.17766(6) 0.0412(4) Uani d . 1 . . O
O4 0.17991(8) -0.1005(2) 0.07687(7) 0.0429(4) Uani d D 1 . . O
H4 0.2050(14) -0.206(3) 0.0783(12) 0.064 Uiso d D 1 . . H
C9 -0.03297(10) 1.1015(3) 0.12136(10) 0.0341(5) Uani d D 1 . . C
H9 -0.0294 1.0450 0.0836 0.041 Uiso calc PRD 0.828(4) A 1 H
H9X -0.0017 1.0693 0.1603 0.041 Uiso d PRD 0.172(4) A 2 H
O5 -0.00076(9) 1.0362(2) 0.17247(8) 0.0405(6) Uani d PD 0.828(4) A 1 O
O5X -0.0381(4) 1.0044(11) 0.0715(3) 0.038(2) Uani d PD 0.172(4) A 2 O
N1 -0.07190(8) 1.2457(2) 0.11704(7) 0.0314(4) Uani d . 1 A . N
C10 -0.10576(11) 1.3241(3) 0.05625(10) 0.0414(5) Uani d . 1 . . C
H10A -0.0944 1.2540 0.0225 0.062 Uiso calc R 1 A . H
H10B -0.0889 1.4459 0.0546 0.062 Uiso calc R 1 . . H
H10C -0.1568 1.3253 0.0507 0.062 Uiso calc R 1 . . H
C11 -0.07987(12) 1.3359(3) 0.17322(10) 0.0426(5) Uani d . 1 . . C
H11A -0.0626 1.2593 0.2100 0.064 Uiso calc R 1 A . H
H11B -0.1296 1.3630 0.1688 0.064 Uiso calc R 1 . . H
H11C -0.0527 1.4464 0.1789 0.064 Uiso calc R 1 . . H
C12 0.27680(10) -0.4584(3) 0.12466(9) 0.0320(4) Uani d . 1 . . C
H12 0.2723 -0.4023 0.1622 0.038 Uiso calc R 1 . . H
O6 0.24528(7) -0.39171(19) 0.07377(6) 0.0393(4) Uani d . 1 . . O
N2 0.31611(8) -0.6020(2) 0.13023(7) 0.0323(4) Uani d . 1 . . N
C13 0.35034(12) -0.6745(3) 0.19196(10) 0.0432(5) Uani d . 1 . . C
H13A 0.3379 -0.6029 0.2248 0.065 Uiso calc R 1 . . H
H13B 0.4014 -0.6724 0.1978 0.065 Uiso calc R 1 . . H
H13C 0.3347 -0.7970 0.1947 0.065 Uiso calc R 1 . . H
C14 0.32418(12) -0.6969(3) 0.07519(10) 0.0438(5) Uani d . 1 . . C
H14A 0.2984 -0.8092 0.0715 0.066 Uiso calc R 1 . . H
H14B 0.3741 -0.7210 0.0793 0.066 Uiso calc R 1 . . H
H14C 0.3055 -0.6248 0.0375 0.066 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
C1 0.0218(9) 0.0304(10) 0.0276(9) -0.0011(7) 0.0059(7) 0.0011(8)
C2 0.0311(10) 0.0363(11) 0.0250(9) -0.0004(8) 0.0057(8) -0.0042(8)
C3 0.0276(9) 0.0389(11) 0.0236(9) 0.0014(8) 0.0025(7) 0.0032(8)
C4 0.0220(9) 0.0315(10) 0.0263(9) -0.0003(7) 0.0062(7) 0.0029(8)
C5 0.0266(9) 0.0338(10) 0.0244(9) 0.0007(8) 0.0057(7) -0.0023(8)
C6 0.0250(9) 0.0365(11) 0.0245(9) 0.0019(8) 0.0041(7) 0.0023(8)
C7 0.0264(9) 0.0350(11) 0.0344(10) -0.0021(8) 0.0075(8) -0.0035(8)
O1 0.0488(9) 0.0397(8) 0.0351(8) 0.0122(7) -0.0057(7) -0.0020(7)
O2 0.0539(10) 0.0448(10) 0.0354(8) 0.0185(8) -0.0045(7) -0.0112(7)
C8 0.0261(9) 0.0353(11) 0.0298(10) 0.0007(8) 0.0069(8) 0.0026(8)
O3 0.0414(8) 0.0397(8) 0.0351(8) 0.0085(7) -0.0037(6) 0.0033(6)
O4 0.0479(9) 0.0407(9) 0.0339(8) 0.0173(7) -0.0015(7) -0.0056(7)
C9 0.0328(10) 0.0326(11) 0.0383(11) -0.0026(9) 0.0115(9) -0.0034(9)
O5 0.0420(11) 0.0366(11) 0.0424(11) 0.0058(8) 0.0099(8) 0.0005(8)
O5X 0.036(5) 0.035(5) 0.041(5) 0.006(4) 0.006(4) -0.004(4)
N1 0.0293(8) 0.0305(9) 0.0348(9) -0.0024(7) 0.0090(7) -0.0029(7)
C10 0.0417(12) 0.0381(12) 0.0426(12) 0.0008(10) 0.0077(9) 0.0031(10)
C11 0.0442(12) 0.0416(13) 0.0434(12) 0.0011(10) 0.0139(10) -0.0095(10)
C12 0.0319(10) 0.0300(10) 0.0349(10) -0.0014(8) 0.0099(8) -0.0003(8)
O6 0.0407(8) 0.0362(8) 0.0392(8) 0.0093(7) 0.0070(6) 0.0045(6)
N2 0.0329(9) 0.0310(9) 0.0332(9) 0.0013(7) 0.0086(7) 0.0046(7)
C13 0.0427(12) 0.0436(13) 0.0409(11) 0.0037(10) 0.0061(9) 0.0118(10)
C14 0.0475(13) 0.0405(12) 0.0457(12) 0.0121(10) 0.0159(10) 0.0012(10)
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 C6 . 1.388(3) y
C1 C2 . 1.394(2) y
C1 C7 . 1.494(3) y
C2 C3 . 1.384(3) y
C2 H2A . 0.9500 ?
C3 C4 . 1.387(3) y
C3 H3 . 0.9500 ?
C4 C5 . 1.394(2) y
C4 C8 . 1.493(3) y
C5 C6 . 1.383(3) y
C5 H5 . 0.9500 ?
C6 H6 . 0.9500 ?
C7 O1 . 1.227(2) y
C7 O2 . 1.296(2) y
O1 H1X . 0.93(3) ?
O2 H2 . 0.93(3) ?
C8 O3 . 1.216(2) y
C8 O4 . 1.313(2) y
O4 H4 . 0.93(3) ?
C9 O5 . 1.241(3) ?
C9 O5X . 1.298(7) ?
C9 N1 . 1.319(3) ?
C9 H9 . 0.9500 ?
C9 H9X . 0.9501 ?
N1 C11 . 1.450(2) ?
N1 C10 . 1.456(3) ?
C10 H10A . 0.9800 ?
C10 H10B . 0.9800 ?
C10 H10C . 0.9800 ?
C11 H11A . 0.9800 ?
C11 H11B . 0.9800 ?
C11 H11C . 0.9800 ?
C12 O6 . 1.238(2) ?
C12 N2 . 1.318(2) ?
C12 H12 . 0.9500 ?
N2 C14 . 1.446(3) ?
N2 C13 . 1.457(2) ?
C13 H13A . 0.9800 ?
C13 H13B . 0.9800 ?
C13 H13C . 0.9800 ?
C14 H14A . 0.9800 ?
C14 H14B . 0.9800 ?
C14 H14C . 0.9800 ?