#------------------------------------------------------------------------------
#$Date: 2009-11-16 02:43:51 +0100 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2100303.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_2100303
_journal_name_full  'Acta Crystallographica, Section B'
_journal_year  2005
_journal_volume  61
_journal_page_first  724
_journal_page_last  730
_chemical_name_common  'Dinicotinic Acid'
_chemical_formula_moiety  'C7 H3 D2 O4'
_chemical_formula_sum  'C7 H3 D2 N O4'
_chemical_formula_weight  169.0
_symmetry_cell_setting  Monoclinic
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_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  9.7196(13)
_cell_length_b  11.1396(17)
_cell_length_c  6.4540(13)
_cell_angle_alpha  90.00
_cell_angle_beta  108.754(10)
_cell_angle_gamma  90.00
_cell_volume  661.69(19)
_cell_formula_units_Z  4
_cell_measurement_temperature  15(2)
_exptl_crystal_density_diffrn  1.681
_diffrn_ambient_temperature  15(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
  C2 -0.31825(19) -0.34616(17) 0.2184(3) 0.0064(4) Uani d . 1 . . C
  C3 -0.3897(2) -0.44952(15) 0.2507(3) 0.0059(4) Uani d . 1 . . C
  C4 -0.31936(19) -0.56033(16) 0.2675(3) 0.0056(4) Uani d . 1 . . C
  C5 -0.17971(19) -0.56593(16) 0.2503(3) 0.0055(4) Uani d . 1 . . C
  C6 -0.11472(19) -0.45937(16) 0.2187(3) 0.0065(4) Uani d . 1 . . C
  C7 -0.54041(19) -0.44351(16) 0.2650(3) 0.0054(4) Uani d . 1 . . C
  C8 -0.09387(19) -0.68080(16) 0.2687(3) 0.0054(4) Uani d . 1 . . C
  H1 -0.3653(12) -0.2551(9) 0.2073(18) 0.0152(19) Uani d P 0.20 . . D
  H2 -0.3747(5) -0.6404(4) 0.2937(8) 0.0220(9) Uani d . 1 . . H
  H3 -0.0053(14) -0.4558(10) 0.208(2) 0.022(2) Uani d P 0.20 . . D
  D4 -0.6889(3) -0.3221(2) 0.2683(4) 0.0144(5) Uani d P 0.88 . . D
  D5 0.1203(3) -0.7685(2) 0.3076(4) 0.0177(5) Uani d P 0.88 . . D
  N1 -0.18432(14) -0.35410(11) 0.2021(2) 0.0067(3) Uani d . 1 . . N
  O1 -0.5835(2) -0.33141(19) 0.2726(4) 0.0090(4) Uani d . 1 . . O
  O2 -0.6124(2) -0.53294(19) 0.2657(3) 0.0075(4) Uani d . 1 . . O
  O3 -0.1546(2) -0.78138(18) 0.2512(4) 0.0077(4) Uani d . 1 . . O
  O4 0.0406(2) -0.66458(19) 0.3028(4) 0.0092(4) Uani d . 1 . . O
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
  C2 0.0040(8) 0.0043(8) 0.0114(8) 0.0004(6) 0.0032(6) 0.0007(6)
  C3 0.0059(8) 0.0018(8) 0.0108(8) 0.0008(6) 0.0040(6) -0.0004(6)
  C4 0.0046(8) 0.0028(8) 0.0096(8) 0.0007(6) 0.0027(6) 0.0001(6)
  C5 0.0042(8) 0.0037(8) 0.0089(8) 0.0016(6) 0.0024(6) 0.0002(6)
  C6 0.0056(8) 0.0036(8) 0.0119(8) -0.0002(6) 0.0050(6) -0.0001(6)
  C7 0.0048(7) 0.0029(8) 0.0096(8) 0.0003(6) 0.0037(6) -0.0003(5)
  C8 0.0037(7) 0.0022(8) 0.0109(8) 0.0005(6) 0.0034(6) -0.0008(6)
  H1 0.019(5) 0.008(4) 0.021(5) 0.005(4) 0.009(4) 0.005(4)
  H2 0.023(2) 0.0100(17) 0.039(2) -0.0022(15) 0.0175(18) -0.0005(16)
  H3 0.023(6) 0.011(5) 0.033(6) 0.002(4) 0.011(5) 0.003(4)
  D4 0.0113(10) 0.0123(11) 0.0219(11) 0.0020(8) 0.0085(8) 0.0014(8)
  D5 0.0159(11) 0.0159(12) 0.0230(12) -0.0054(9) 0.0087(9) -0.0040(9)
  N1 0.0049(6) 0.0028(6) 0.0129(6) -0.0005(4) 0.0038(4) 0.0004(4)
  O1 0.0089(10) 0.0041(9) 0.0159(10) 0.0014(7) 0.0067(7) 0.0011(7)
  O2 0.0071(9) 0.0039(9) 0.0120(9) -0.0022(7) 0.0036(7) -0.0001(7)
  O3 0.0065(9) 0.0026(9) 0.0148(9) -0.0007(7) 0.0047(7) 0.0013(7)
  O4 0.0059(9) 0.0041(9) 0.0176(10) 0.0005(7) 0.0036(7) -0.0019(7)
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
  C2 H1 . 1.105(11) ?
  C2 N1 . 1.342(2) ?
  C2 C3 . 1.395(2) ?
  C3 C4 . 1.398(2) ?
  C3 C7 . 1.498(2) ?
  C4 C5 . 1.398(2) ?
  C4 H2 . 1.083(4) ?
  C5 C6 . 1.390(2) ?
  C5 C8 . 1.511(2) ?
  C6 H3 . 1.089(13) ?
  C6 N1 . 1.341(2) ?
  C7 O2 . 1.218(3) ?
  C7 O1 . 1.323(3) ?
  C8 O3 . 1.255(3) ?
  C8 O4 . 1.266(3) ?
  D4 O1 . 1.021(3) ?
  D5 N1 2_545 1.151(3) ?
  N1 D5 2 1.151(3) ?