#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202199.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_2202199
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  o127
_journal_page_last  o128
_publ_section_title
;
Trimesic acid bis(N,N-dimethylformamide) solvate at 150 K
;
loop_
_publ_author_name
  'Dale, Sophie H.'
  'Elsegood, Mark R. J.'
_chemical_formula_moiety  'C15 H20 N2 O8'
_chemical_formula_sum  'C15 H20 N2 O8'
_chemical_formula_iupac  'C15 H20 N2 O8'
_chemical_formula_weight  356.33
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
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  16.6529(18)
_cell_length_b  14.4143(16)
_cell_length_c  7.2310(8)
_cell_angle_alpha  90.00
_cell_angle_beta  90.719(2)
_cell_angle_gamma  90.00
_cell_volume  1735.6(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.364
_diffrn_ambient_temperature  150(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 0.33564(17) 0.6428(2) -0.0696(4) 0.0220(7) Uani d . 1 . . C
  C2 0.27185(17) 0.6966(2) -0.0084(4) 0.0208(7) Uani d . 1 . . C
  H2 0.2242 0.6673 0.0326 0.025 Uiso calc R 1 . . H
  C3 0.27729(17) 0.7922(2) -0.0067(4) 0.0206(7) Uani d . 1 . . C
  C4 0.34667(17) 0.8353(2) -0.0695(4) 0.0234(7) Uani d . 1 . . C
  H4 0.3502 0.9010 -0.0704 0.028 Uiso calc R 1 . . H
  C5 0.41113(18) 0.7819(2) -0.1313(4) 0.0223(7) Uani d . 1 . . C
  C6 0.40506(17) 0.6859(2) -0.1303(4) 0.0220(7) Uani d . 1 . . C
  H6 0.4488 0.6493 -0.1715 0.026 Uiso calc R 1 . . H
  C7 0.33008(18) 0.5389(2) -0.0747(4) 0.0251(8) Uani d . 1 . . C
  O1 0.38163(13) 0.48977(15) -0.1405(3) 0.0345(6) Uani d . 1 . . O
  O2 0.26379(13) 0.50821(15) -0.0014(3) 0.0316(6) Uani d . 1 . . O
  H2A 0.260(2) 0.455(3) -0.019(5) 0.047 Uiso d . 1 . . H
  C8 0.21036(18) 0.8513(2) 0.0593(4) 0.0238(8) Uani d . 1 . . C
  O3 0.14420(13) 0.80494(16) 0.0989(3) 0.0328(6) Uani d . 1 . . O
  H3 0.105(2) 0.839(3) 0.135(5) 0.049 Uiso d . 1 . . H
  O4 0.21653(13) 0.93499(15) 0.0756(3) 0.0319(6) Uani d . 1 . . O
  C9 0.48552(19) 0.8249(2) -0.2024(4) 0.0270(8) Uani d . 1 . . C
  O5 0.48175(14) 0.91764(16) -0.2115(3) 0.0375(6) Uani d . 1 . . O
  H5 0.527(2) 0.936(3) -0.252(5) 0.056 Uiso d . 1 . . H
  O6 0.54328(13) 0.78065(16) -0.2484(3) 0.0418(7) Uani d . 1 . . O
  O7 0.23200(13) 0.33931(16) -0.0409(3) 0.0399(7) Uani d . 1 . . O
  C10 0.2856(2) 0.2795(2) -0.0544(5) 0.0332(9) Uani d . 1 . . C
  H10 0.3399 0.2995 -0.0583 0.040 Uiso calc R 1 . . H
  N1 0.27062(16) 0.18998(18) -0.0638(4) 0.0321(7) Uani d . 1 . . N
  C11 0.3350(2) 0.1219(2) -0.0824(5) 0.0428(10) Uani d . 1 . . C
  H11A 0.3861 0.1542 -0.0996 0.064 Uiso calc R 1 . . H
  H11B 0.3238 0.0822 -0.1897 0.064 Uiso calc R 1 . . H
  H11C 0.3382 0.0837 0.0295 0.064 Uiso calc R 1 . . H
  C12 0.1889(2) 0.1561(3) -0.0598(6) 0.0538(11) Uani d . 1 . . C
  H12A 0.1556 0.1995 0.0100 0.081 Uiso calc R 1 . . H
  H12B 0.1878 0.0951 -0.0002 0.081 Uiso calc R 1 . . H
  H12C 0.1678 0.1508 -0.1866 0.081 Uiso calc R 1 . . H
  O8 0.02931(13) 0.91508(17) 0.2006(3) 0.0419(7) Uani d . 1 . . O
  C13 0.0486(2) 0.9956(3) 0.2403(5) 0.0366(9) Uani d . 1 . . C
  H13 0.1039 1.0114 0.2333 0.044 Uiso calc R 1 . . H
  N2 -0.00169(16) 1.0615(2) 0.2917(4) 0.0336(7) Uani d . 1 . . N
  C14 -0.0872(2) 1.0426(3) 0.3040(6) 0.0569(12) Uani d . 1 . . C
  H14A -0.1149 1.0677 0.1947 0.085 Uiso calc R 1 . . H
  H14B -0.1084 1.0718 0.4156 0.085 Uiso calc R 1 . . H
  H14C -0.0958 0.9754 0.3100 0.085 Uiso calc R 1 . . H
  C15 0.0248(3) 1.1553(3) 0.3322(6) 0.0626(13) Uani d . 1 . . C
  H15A 0.0836 1.1580 0.3287 0.094 Uiso calc R 1 . . H
  H15B 0.0066 1.1732 0.4555 0.094 Uiso calc R 1 . . H
  H15C 0.0021 1.1979 0.2398 0.094 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 0.0220(17) 0.0214(18) 0.0225(18) 0.0018(14) 0.0016(14) 0.0002(15)
  C2 0.0224(17) 0.0224(18) 0.0177(17) -0.0023(14) 0.0015(14) -0.0012(14)
  C3 0.0232(17) 0.0190(18) 0.0197(17) -0.0005(14) 0.0051(14) 0.0010(14)
  C4 0.0296(18) 0.0192(18) 0.0212(17) -0.0024(15) -0.0016(14) -0.0006(15)
  C5 0.0221(17) 0.0243(19) 0.0203(17) -0.0015(14) -0.0007(14) 0.0001(15)
  C6 0.0222(17) 0.0249(19) 0.0191(18) 0.0036(15) 0.0029(14) -0.0041(15)
  C7 0.0229(18) 0.0251(19) 0.0274(19) -0.0006(15) 0.0045(15) -0.0029(16)
  O1 0.0295(12) 0.0233(13) 0.0510(15) 0.0017(11) 0.0133(11) -0.0098(12)
  O2 0.0335(13) 0.0161(12) 0.0455(15) 0.0001(11) 0.0133(11) -0.0016(12)
  C8 0.0249(18) 0.023(2) 0.0235(19) -0.0002(16) -0.0004(14) 0.0003(16)
  O3 0.0258(13) 0.0240(13) 0.0490(16) 0.0010(11) 0.0150(12) -0.0027(12)
  O4 0.0333(13) 0.0178(14) 0.0448(15) 0.0011(11) 0.0041(11) 0.0000(11)
  C9 0.0252(18) 0.027(2) 0.029(2) -0.0030(16) 0.0042(15) -0.0014(17)
  O5 0.0307(14) 0.0258(14) 0.0562(17) -0.0071(12) 0.0125(12) 0.0020(13)
  O6 0.0300(14) 0.0351(15) 0.0608(17) -0.0037(12) 0.0180(13) -0.0018(13)
  O7 0.0386(14) 0.0196(13) 0.0619(18) -0.0030(12) 0.0142(12) -0.0018(13)
  C10 0.032(2) 0.026(2) 0.041(2) -0.0041(18) 0.0091(17) -0.0013(18)
  N1 0.0368(17) 0.0194(16) 0.0403(18) -0.0025(13) 0.0030(14) 0.0032(14)
  C11 0.054(3) 0.024(2) 0.050(2) 0.0022(18) 0.003(2) 0.0005(19)
  C12 0.045(2) 0.029(2) 0.087(3) -0.0134(19) 0.004(2) 0.002(2)
  O8 0.0334(14) 0.0361(16) 0.0565(17) 0.0044(12) 0.0088(12) -0.0096(14)
  C13 0.034(2) 0.035(2) 0.040(2) 0.0037(19) 0.0128(17) 0.0026(19)
  N2 0.0332(16) 0.0341(18) 0.0336(17) 0.0077(14) 0.0074(13) -0.0021(15)
  C14 0.033(2) 0.065(3) 0.072(3) 0.018(2) -0.011(2) -0.030(2)
  C15 0.069(3) 0.030(2) 0.090(3) 0.002(2) 0.037(3) -0.005(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
  C1 C6 . 1.388(4) ?
  C1 C2 . 1.392(4) ?
  C1 C7 . 1.500(4) ?
  C2 C3 . 1.382(4) ?
  C2 H2 . 0.9500 ?
  C3 C4 . 1.393(4) ?
  C3 C8 . 1.486(4) ?
  C4 C5 . 1.398(4) ?
  C4 H4 . 0.9500 ?
  C5 C6 . 1.388(4) ?
  C5 C9 . 1.483(4) ?
  C6 H6 . 0.9500 ?
  C7 O1 . 1.215(4) ?
  C7 O2 . 1.308(4) ?
  O2 H2A . 0.79(4) ?
  C8 O4 . 1.217(4) ?
  C8 O3 . 1.323(4) ?
  O3 H3 . 0.85(4) ?
  C9 O6 . 1.204(4) ?
  C9 O5 . 1.340(4) ?
  O5 H5 . 0.86(4) ?
  O7 C10 . 1.245(4) ?
  C10 N1 . 1.316(4) ?
  C10 H10 . 0.9500 ?
  N1 C12 . 1.447(4) ?
  N1 C11 . 1.460(4) ?
  C11 H11A . 0.9800 ?
  C11 H11B . 0.9800 ?
  C11 H11C . 0.9800 ?
  C12 H12A . 0.9800 ?
  C12 H12B . 0.9800 ?
  C12 H12C . 0.9800 ?
  O8 C13 . 1.238(4) ?
  C13 N2 . 1.323(4) ?
  C13 H13 . 0.9500 ?
  N2 C15 . 1.451(5) ?
  N2 C14 . 1.453(4) ?
  C14 H14A . 0.9800 ?
  C14 H14B . 0.9800 ?
  C14 H14C . 0.9800 ?
  C15 H15A . 0.9800 ?
  C15 H15B . 0.9800 ?
  C15 H15C . 0.9800 ?