data_2100302
_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 H5 N O4'
_chemical_formula_sum  'C7 H5 N O4'
_chemical_formula_weight  167.00
_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  9.6986(7)
_cell_length_b  11.1571(8)
_cell_length_c  6.5891(6)
_cell_angle_alpha  90.00
_cell_angle_beta  107.804(5)
_cell_angle_gamma  90.00
_cell_volume  678.85(9)
_cell_formula_units_Z  4
_cell_measurement_temperature  296(2)
_exptl_crystal_density_diffrn  1.634
_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 -0.3157(2) -0.34187(17) 0.2276(4) 0.0286(5) Uani d . 1 . . C
  C3 -0.38857(18) -0.44574(16) 0.2522(3) 0.0233(4) Uani d . 1 . . C
  C4 -0.31873(18) -0.55575(17) 0.2626(4) 0.0255(4) Uani d . 1 . . C
  C5 -0.17906(18) -0.55940(17) 0.2471(4) 0.0262(4) Uani d . 1 . . C
  C6 -0.11383(19) -0.45223(17) 0.2227(4) 0.0305(5) Uani d . 1 . . C
  C7 -0.53895(18) -0.44083(17) 0.2646(4) 0.0270(4) Uani d . 1 . . C
  C8 -0.0963(2) -0.67395(17) 0.2573(4) 0.0293(5) Uani d . 1 . . C
  H1 -0.3635(5) -0.2541(4) 0.2194(10) 0.0492(12) Uani d . 1 . . H
  H2 -0.3751(5) -0.6367(4) 0.2818(10) 0.0480(13) Uani d . 1 . . H
  H3 -0.0031(5) -0.4488(4) 0.2147(10) 0.0540(14) Uani d . 1 . . H
  H4 -0.6875(5) -0.3219(4) 0.2674(10) 0.0506(12) Uani d . 1 . . H
  H5 0.1072(5) -0.7497(5) 0.2873(10) 0.0549(13) Uani d . 1 . . H
  N1 -0.18153(15) -0.34739(13) 0.2132(3) 0.0324(4) Uani d . 1 . . N
  O1 -0.5836(3) -0.3302(2) 0.2714(6) 0.0456(8) Uani d . 1 . . O
  O2 -0.6109(2) -0.5289(2) 0.2655(5) 0.0344(6) Uani d . 1 . . O
  O3 -0.1542(2) -0.7722(2) 0.2467(5) 0.0379(7) Uani d . 1 . . O
  O4 0.0382(2) -0.6578(2) 0.2810(6) 0.0450(8) 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 0.0208(9) 0.0168(8) 0.0516(13) 0.0009(6) 0.0158(9) 0.0035(9)
  C3 0.0178(7) 0.0181(8) 0.0369(11) 0.0012(7) 0.0126(7) 0.0031(8)
  C4 0.0195(8) 0.0158(8) 0.0439(12) -0.0001(6) 0.0138(8) 0.0004(9)
  C5 0.0186(8) 0.0185(8) 0.0432(12) 0.0011(6) 0.0122(8) -0.0008(9)
  C6 0.0177(8) 0.0197(9) 0.0574(14) -0.0013(7) 0.0164(9) -0.0007(10)
  C7 0.0190(8) 0.0210(8) 0.0437(12) 0.0012(7) 0.0136(8) 0.0027(9)
  C8 0.0192(8) 0.0186(8) 0.0536(14) 0.0011(6) 0.0164(9) -0.0008(9)
  H1 0.043(2) 0.0216(17) 0.090(4) 0.0061(18) 0.030(2) 0.000(2)
  H2 0.040(2) 0.0248(19) 0.089(4) 0.0009(16) 0.034(2) 0.007(2)
  H3 0.0307(19) 0.039(2) 0.101(4) -0.0003(17) 0.033(2) 0.003(3)
  H4 0.037(2) 0.036(2) 0.087(4) 0.0066(17) 0.031(2) 0.001(2)
  H5 0.0359(19) 0.058(3) 0.075(4) -0.011(2) 0.022(2) -0.003(3)
  N1 0.0218(6) 0.0191(6) 0.0603(11) -0.0023(5) 0.0183(7) 0.0000(7)
  O1 0.0273(12) 0.0235(11) 0.094(2) 0.0068(9) 0.0304(14) 0.0030(14)
  O2 0.0249(10) 0.0259(11) 0.0562(17) -0.0034(8) 0.0181(11) -0.0003(11)
  O3 0.0241(9) 0.0202(11) 0.074(2) -0.0002(8) 0.0212(12) -0.0019(12)
  O4 0.0198(10) 0.0233(11) 0.095(2) 0.0007(8) 0.0217(13) -0.0049(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 N1 . 1.335(2) ?
  C2 C3 . 1.392(3) ?
  C2 H1 . 1.078(4) ?
  C3 C4 . 1.393(2) ?
  C3 C7 . 1.487(2) ?
  C4 C5 . 1.390(2) ?
  C4 H2 . 1.083(4) ?
  C5 C6 . 1.385(3) ?
  C5 C8 . 1.500(3) ?
  C6 N1 . 1.334(2) ?
  C6 H3 . 1.092(4) ?
  C7 O2 . 1.206(3) ?
  C7 O1 . 1.313(3) ?
  C8 O3 . 1.224(3) ?
  C8 O4 . 1.279(3) ?
  O1 H4 . 1.004(5) ?
  O4 H5 . 1.218(6) ?