#------------------------------------------------------------------------------
#$Date: 2008-01-13 23:15:36 +0100 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2100305.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_2100305
_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 N O4'
_chemical_formula_sum  'C7 H3 D2 N O4'
_chemical_formula_weight  169.0
_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  9.7614(13)
_cell_length_b  11.2243(17)
_cell_length_c  6.6430(13)
_cell_angle_alpha  90.00
_cell_angle_beta  108.304(10)
_cell_angle_gamma  90.00
_cell_volume  691.02(19)
_cell_formula_units_Z  4
_cell_measurement_temperature  296(2)
_exptl_crystal_density_diffrn  1.610
_diffrn_ambient_temperature  296(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 -0.3163(2) -0.33893(17) 0.2298(4) 0.0317(6) Uani d . 1 . . C
  C3 -0.3879(2) -0.44272(16) 0.2521(4) 0.0276(5) Uani d . 1 . . C
  C4 -0.3179(2) -0.55204(16) 0.2625(4) 0.0295(5) Uani d . 1 . . C
  C5 -0.1791(2) -0.55423(17) 0.2452(4) 0.0289(5) Uani d . 1 . . C
  C6 -0.1149(2) -0.44649(17) 0.2235(4) 0.0332(6) Uani d . 1 . . C
  C7 -0.5384(2) -0.43893(18) 0.2647(4) 0.0293(5) Uani d . 1 . . C
  C8 -0.0964(2) -0.66798(17) 0.2550(4) 0.0327(6) Uani d . 1 . . C
  H1 -0.3653(16) -0.2517(10) 0.227(3) 0.049(3) Uani d P 0.20 . . D
  H2 -0.3732(5) -0.6335(4) 0.2832(11) 0.0540(15) Uani d . 1 . . H
  H3 -0.0081(14) -0.4433(12) 0.212(3) 0.056(4) Uani d P 0.20 . . D
  D4 -0.6857(3) -0.3225(3) 0.2687(7) 0.0531(10) Uani d P 0.88 . . D
  D5 0.0991(3) -0.7340(3) 0.2814(7) 0.0575(10) Uani d P 0.88 . . D
  N1 -0.18269(16) -0.34204(13) 0.2142(3) 0.0372(5) Uani d . 1 . . N
  O1 -0.5837(3) -0.3289(2) 0.2713(7) 0.0512(9) Uani d . 1 . . O
  O2 -0.6091(3) -0.5270(2) 0.2646(5) 0.0375(7) Uani d . 1 . . O
  O3 -0.1522(3) -0.7666(2) 0.2456(6) 0.0429(8) Uani d . 1 . . O
  O4 0.0372(3) -0.6504(2) 0.2729(6) 0.0479(9) 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 0.0223(9) 0.0188(9) 0.0558(16) 0.0006(7) 0.0150(9) 0.0025(9)
  C3 0.0197(8) 0.0184(9) 0.0474(15) 0.0021(6) 0.0142(8) 0.0008(9)
  C4 0.0208(9) 0.0194(9) 0.0512(16) 0.0011(7) 0.0156(9) 0.0016(9)
  C5 0.0191(8) 0.0187(9) 0.0509(15) 0.0022(6) 0.0138(8) 0.0007(9)
  C6 0.0217(9) 0.0212(10) 0.0601(17) -0.0015(7) 0.0176(9) 0.0012(10)
  C7 0.0199(8) 0.0237(9) 0.0467(14) 0.0016(7) 0.0139(8) 0.0030(9)
  C8 0.0207(9) 0.0189(9) 0.0617(17) 0.0006(6) 0.0175(9) -0.0015(9)
  H1 0.056(7) 0.023(5) 0.077(11) 0.003(5) 0.033(7) 0.007(6)
  H2 0.040(2) 0.032(2) 0.099(5) -0.0027(18) 0.035(3) 0.000(3)
  H3 0.031(6) 0.031(6) 0.113(15) -0.005(4) 0.030(7) 0.000(7)
  D4 0.0285(13) 0.0364(15) 0.101(3) 0.0053(10) 0.0305(15) 0.0025(16)
  D5 0.0335(14) 0.0510(18) 0.091(3) -0.0111(13) 0.0236(15) -0.0086(18)
  N1 0.0240(7) 0.0190(7) 0.0728(14) -0.0021(5) 0.0213(7) 0.0017(7)
  O1 0.0295(13) 0.0265(13) 0.106(3) 0.0058(9) 0.0334(15) 0.0034(15)
  O2 0.0251(11) 0.0279(11) 0.063(2) -0.0041(9) 0.0186(12) -0.0003(12)
  O3 0.0263(11) 0.0233(11) 0.084(2) 0.0004(9) 0.0244(13) 0.0019(13)
  O4 0.0203(11) 0.0230(11) 0.102(3) 0.0030(9) 0.0215(14) -0.0050(14)
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 . 1.087(12) ?
  C2 N1 . 1.341(2) ?
  C2 C3 . 1.390(3) ?
  C3 C4 . 1.396(2) ?
  C3 C7 . 1.498(2) ?
  C4 C5 . 1.395(2) ?
  C4 H2 . 1.092(5) ?
  C5 C6 . 1.390(2) ?
  C5 C8 . 1.501(3) ?
  C6 H3 . 1.070(11) ?
  C6 N1 . 1.338(2) ?
  C7 O2 . 1.205(3) ?
  C7 O1 . 1.317(3) ?
  C8 O3 . 1.227(3) ?
  C8 O4 . 1.286(3) ?
  D4 O1 . 0.993(3) ?
  D5 O4 . 1.108(4) ?