data_2200042
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o83
_journal_page_last  o84
_publ_section_title
;
4-Methoxy-3-nitropyridinium chloride
;
loop_
_publ_author_name
  'Lynch, Daniel E.'
  'McClenaghan, Ian'
_chemical_formula_moiety  'C6 H7 N2 O3 1+, Cl 1-'
_chemical_formula_sum  'C6 H7 Cl N2 O3'
_chemical_formula_iupac  'C6 H7 N2 O3 1+, Cl 1-'
_chemical_formula_weight  190.59
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  'x+1/2, -y+1/2, z+1/2'
  '-x, -y, -z'
  '-x-1/2, y-1/2, -z-1/2'
_cell_length_a  10.6185(4)
_cell_length_b  7.1517(4)
_cell_length_c  11.3701(5)
_cell_angle_alpha  90.00
_cell_angle_beta  111.523(3)
_cell_angle_gamma  90.00
_cell_volume  803.24(6)
_cell_formula_units_Z  4
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.576
_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
  Cl1  .14928(5)  -.48448(7)  .68197(5)  .0504(2) Uani d . 1 . . Cl
  N1  .29721(17)  -.4262(3)  .95746(18)  .0483(5) Uani d . 1 . . N
  H1  .245(2)  -.426(4)  .870(3)  .078(8) Uiso d . 1 . . H
  C2  .3021(2)  -.2817(3) 1.03233(19)  .0455(5) Uani d . 1 . . C
  H2  .2585  -.1676  .9975  .057 Uiso calc R 1 . . H
  C3  .37018(18)  -.2979(3) 1.15977(17)  .0387(5) Uani d . 1 . . C
  N31  .36643(19)  -.1332(2) 1.23515(17)  .0500(5) Uani d . 1 . . N
  O31  .29498(18)  -.0033(2) 1.18145(18)  .0687(5) Uani d . 1 . . O
  O32  .4352(2)  -.1318(2) 1.34665(16)  .0872(6) Uani d . 1 . . O
  C4  .43571(18)  -.4643(3) 1.21323(18)  .0377(5) Uani d . 1 . . C
  O41  .49836(15)  -.47804(18) 1.33625(13)  .0460(4) Uani d . 1 . . O
  C42  .5523(2)  -.6580(3) 1.3888(2)  .0584(6) Uani d . 1 . . C
  H421  .4788  -.7501 1.3661  .073 Uiso calc R 1 . . H
  H422  .5939  -.6482 1.4811  .073 Uiso calc R 1 . . H
  H423  .6205  -.6977 1.3549  .073 Uiso calc R 1 . . H
  C5  .42871(19)  -.6114(3) 1.12890(18)  .0426(5) Uani d . 1 . . C
  H5  .4727  -.7268 1.1597  .053 Uiso calc R 1 . . H
  C6  .35892(19)  -.5873(3) 1.00372(19)  .0462(5) Uani d . 1 . . C
  H6  .3537  -.6877  .9474  .058 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
  Cl1  .0667(4)  .0442(4)  .0359(3)  -.0050(2)  .0138(3)  .0012(2)
  N1  .0532(10)  .0567(12)  .0342(10)  -.0028(9)  .0150(9)  -.0030(9)
  C2  .0552(12)  .0428(12)  .0408(12)  .0066(10)  .0203(10)  .0073(9)
  C3  .0499(11)  .0323(10)  .0374(11)  -.0019(8)  .0199(9)  -.0027(8)
  N31  .0715(12)  .0371(10)  .0475(12)  -.0018(9)  .0289(10)  -.0029(8)
  O31  .0751(11)  .0511(11)  .0778(13)  .0212(8)  .0255(10)  -.0042(8)
  O32  .1658(19)  .0456(11)  .0422(10)  .0023(11)  .0285(11)  -.0065(8)
  C4  .0420(10)  .0394(11)  .0328(11)  -.0050(8)  .0149(9)  -.0020(8)
  O41  .0550(8)  .0447(9)  .0331(8)  .0060(6)  .0101(7)  .0010(6)
  C42  .0693(14)  .0559(14)  .0452(13)  .0136(12)  .0152(11)  .0104(11)
  C5  .0498(11)  .0343(11)  .0448(12)  -.0022(9)  .0187(10)  -.0014(9)
  C6  .0543(12)  .0438(12)  .0440(12)  -.0107(10)  .0223(10)  -.0109(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
  N1 C2 . 1.328(3) ?
  N1 C6 . 1.335(3) ?
  N1 H1 .  .94(3) ?
  C2 C3 . 1.366(3) ?
  C2 H2 .  .95 ?
  C3 C4 . 1.400(3) ?
  C3 N31 . 1.466(2) ?
  N31 O32 . 1.209(2) ?
  N31 O31 . 1.213(2) ?
  C4 O41 . 1.314(2) ?
  C4 C5 . 1.407(3) ?
  O41 C42 . 1.446(2) ?
  C42 H421 .  .98 ?
  C42 H422 .  .98 ?
  C42 H423 .  .98 ?
  C5 C6 . 1.353(3) ?
  C5 H5 .  .95 ?
  C6 H6 .  .95 ?