data_2100304
_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  9.7217(7)
_cell_length_b  11.1545(8)
_cell_length_c  6.5112(6)
_cell_angle_alpha  90.00
_cell_angle_beta  108.397(5)
_cell_angle_gamma  90.00
_cell_volume  669.99(9)
_cell_formula_units_Z  4
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.666
_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
  C2 -0.31723(19) -0.34478(16) 0.2218(4) 0.0137(5) Uani d . 1 . . C
  C3 -0.38888(19) -0.44801(16) 0.2509(4) 0.0115(5) Uani d . 1 . . C
  C4 -0.31898(19) -0.55884(16) 0.2651(4) 0.0126(5) Uani d . 1 . . C
  C5 -0.17969(18) -0.56359(16) 0.2488(4) 0.0131(5) Uani d . 1 . . C
  C6 -0.11405(19) -0.45700(16) 0.2201(4) 0.0147(5) Uani d . 1 . . C
  C7 -0.54012(18) -0.44278(16) 0.2646(4) 0.0131(5) Uani d . 1 . . C
  C8 -0.09449(18) -0.67842(17) 0.2649(4) 0.0145(5) Uani d . 1 . . C
  H1 -0.3659(13) -0.2573(9) 0.210(3) 0.030(3) Uani d P 0.20 . . D
  H2 -0.3745(4) -0.6391(4) 0.2906(10) 0.0319(12) Uani d . 1 . . H
  H3 -0.0074(11) -0.4538(10) 0.211(3) 0.033(4) Uani d P 0.20 . . D
  D4 -0.6879(2) -0.3222(2) 0.2678(5) 0.0254(7) Uani d P 0.88 . . D
  D5 0.1162(3) -0.7629(3) 0.3006(6) 0.0350(8) Uani d P 0.88 . . D
  N1 -0.18336(14) -0.35147(12) 0.2059(3) 0.0160(4) Uani d . 1 . . N
  O1 -0.5830(2) -0.3310(2) 0.2724(5) 0.0214(6) Uani d . 1 . . O
  O2 -0.6116(2) -0.5318(2) 0.2655(5) 0.0180(6) Uani d . 1 . . O
  O3 -0.1544(2) -0.7783(2) 0.2491(5) 0.0195(6) Uani d . 1 . . O
  O4 0.0397(2) -0.6622(2) 0.2942(5) 0.0232(7) 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 0.0110(8) 0.0086(8) 0.0228(15) 0.0006(6) 0.0072(8) 0.0010(8)
  C3 0.0087(7) 0.0073(8) 0.0198(15) 0.0001(5) 0.0065(7) 0.0002(7)
  C4 0.0100(8) 0.0072(8) 0.0227(14) 0.0004(6) 0.0081(7) 0.0007(7)
  C5 0.0087(8) 0.0090(8) 0.0227(15) 0.0011(6) 0.0065(8) -0.0010(7)
  C6 0.0095(8) 0.0105(9) 0.0265(15) -0.0009(6) 0.0092(8) 0.0006(8)
  C7 0.0100(8) 0.0093(8) 0.0214(15) 0.0005(6) 0.0069(8) 0.0012(7)
  C8 0.0088(8) 0.0081(8) 0.0270(15) 0.0005(6) 0.0064(7) -0.0021(8)
  H1 0.034(6) 0.007(4) 0.052(10) 0.008(4) 0.019(6) 0.006(5)
  H2 0.0225(19) 0.0189(18) 0.058(4) -0.0044(14) 0.018(2) 0.002(2)
  H3 0.012(4) 0.019(5) 0.069(12) -0.004(4) 0.014(5) -0.007(6)
  D4 0.0153(10) 0.0189(11) 0.046(2) 0.0031(8) 0.0161(11) 0.0014(12)
  D5 0.0243(13) 0.0356(15) 0.048(2) -0.0130(11) 0.0159(12) -0.0095(15)
  N1 0.0102(6) 0.0092(6) 0.0312(11) -0.0015(4) 0.0100(6) 0.0012(6)
  O1 0.0153(10) 0.0090(10) 0.044(2) 0.0027(7) 0.0152(10) 0.0020(10)
  O2 0.0122(9) 0.0118(9) 0.0321(19) -0.0027(7) 0.0098(10) -0.0021(10)
  O3 0.0123(9) 0.0091(9) 0.0403(19) -0.0013(7) 0.0127(10) -0.0004(10)
  O4 0.0103(10) 0.0114(10) 0.049(2) 0.0003(7) 0.0106(10) -0.0046(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
  C2 H1 . 1.076(10) ?
  C2 N1 . 1.340(2) ?
  C2 C3 . 1.389(2) ?
  C3 C4 . 1.400(2) ?
  C3 C7 . 1.502(2) ?
  C4 C5 . 1.392(2) ?
  C4 H2 . 1.085(4) ?
  C5 C6 . 1.390(2) ?
  C5 C8 . 1.511(2) ?
  C6 H3 . 1.058(11) ?
  C6 N1 . 1.345(2) ?
  C7 O2 . 1.213(3) ?
  C7 O1 . 1.320(3) ?
  C8 O3 . 1.246(3) ?
  C8 O4 . 1.270(3) ?
  D4 O1 . 1.016(3) ?
  D5 N1 2_545 1.193(3) ?
  D5 O4 . 1.340(4) ?
  N1 D5 2 1.193(3) ?