data_2011382
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  1132
_journal_page_last  1135
_publ_section_title
;
  Two anilinium salts: anilinium hydrogenphosphite and anilinium
  hydrogenoxalate hemihydrate
;
loop_
_publ_author_name
  'Paix\~ao, J. A.'
  'Matos Beja, A.'
  'Ramos Silva, M.'
  'Martin-Gil, J.'
_chemical_formula_moiety  'C6 H8 N +, H C2 O4 -, 0.5H2 O'
_chemical_formula_sum  'C8 H10 N O4.5'
_chemical_formula_weight  192.17
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'C 2/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z+1/2'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y, z-1/2'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, -y+1/2, z-1/2'
_cell_length_a  23.9825(19)
_cell_length_b  5.7253(14)
_cell_length_c  13.891(2)
_cell_angle_alpha  90.00
_cell_angle_beta  109.340(11)
_cell_angle_gamma  90.00
_cell_volume  1799.7(5)
_cell_formula_units_Z  8
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.418
_diffrn_ambient_temperature  293(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
  N1  .07951(5)  .24192(19)  .23798(8)  .0370(3) Uani d . 1 . . N
  H1A  .0555(8)  .109(3)  .2298(13)  .059(5) Uiso d . 1 . . H
  H1B  .0739(7)  .300(3)  .1764(13)  .049(4) Uiso d . 1 . . H
  H1C  .0685(8)  .346(3)  .2793(14)  .060(5) Uiso d . 1 . . H
  C1  .14192(5)  .1901(2)  .28895(8)  .0364(3) Uani d . 1 . . C
  C2  .15779(7)  -.0203(3)  .33765(11)  .0508(4) Uani d . 1 . . C
  H2  .1267(9)  -.138(4)  .3347(14)  .071(5) Uiso d . 1 . . H
  C3  .21687(8)  -.0640(4)  .38763(13)  .0672(5) Uani d . 1 . . C
  H3  .2272(10)  -.219(4)  .4185(17)  .084(6) Uiso d . 1 . . H
  C4  .25867(8)  .1007(4)  .38970(13)  .0691(5) Uani d . 1 . . C
  H4  .2986(9)  .073(4)  .4193(15)  .082(6) Uiso d . 1 . . H
  C5  .24243(8)  .3083(4)  .33934(15)  .0664(5) Uani d . 1 . . C
  H5  .2717(10)  .419(4)  .3392(16)  .082(6) Uiso d . 1 . . H
  C6  .18346(7)  .3548(3)  .28811(12)  .0513(4) Uani d . 1 . . C
  H6  .1705(8)  .497(4)  .2534(14)  .064(5) Uiso d . 1 . . H
  O1  .06771(5)  .68721(14)  .53305(7)  .0458(3) Uani d . 1 . . O
  O2  .05456(5)  .53471(16)  .38059(6)  .0467(3) Uani d . 1 . . O
  O3  .08251(5)  .25105(17)  .61327(6)  .0516(3) Uani d . 1 . . O
  O4  .06044(5)  .10789(15)  .45603(7)  .0491(3) Uani d . 1 . . O
  H4A  .0644(9)  -.024(4)  .4854(17)  .075(6) Uiso d . 1 . . H
  C7  .06364(5)  .52080(18)  .47337(8)  .0298(2) Uani d . 1 . . C
  C8  .07027(5)  .27599(18)  .52312(8)  .0298(2) Uani d . 1 . . C
  O5  .0000  .8901(2)  .2500  .0375(3) Uani d S 1 . . O
  H5A  .0159(8)  .793(3)  .3006(13)  .062(5) Uiso d . 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
  N1  .0476(6)  .0319(5)  .0335(5)  .0014(4)  .0159(4)  -.0002(4)
  C1  .0469(6)  .0353(6)  .0288(5)  .0029(5)  .0150(5)  -.0023(4)
  C2  .0635(9)  .0417(8)  .0435(7)  .0034(7)  .0127(6)  .0062(6)
  C3  .0753(11)  .0614(10)  .0525(9)  .0187(9)  .0046(8)  .0092(8)
  C4  .0523(9)  .0878(14)  .0563(9)  .0158(9)  .0035(7)  -.0061(9)
  C5  .0517(9)  .0755(12)  .0721(11)  -.0089(9)  .0209(8)  -.0064(9)
  C6  .0546(8)  .0444(8)  .0575(8)  -.0014(6)  .0220(7)  .0041(7)
  O1  .0810(7)  .0201(4)  .0366(5)  .0011(4)  .0200(4)  -.0021(3)
  O2  .0838(7)  .0285(4)  .0316(4)  .0133(4)  .0243(4)  .0062(3)
  O3  .0875(7)  .0334(5)  .0283(5)  -.0027(5)  .0117(4)  .0043(3)
  O4  .0934(8)  .0192(4)  .0356(5)  .0014(4)  .0227(5)  -.0006(3)
  C7  .0402(6)  .0202(5)  .0302(5)  .0031(4)  .0133(4)  .0018(4)
  C8  .0394(6)  .0209(5)  .0291(5)  .0006(4)  .0114(4)  .0007(4)
  O5  .0548(7)  .0255(6)  .0291(6)  .000  .0099(5)  .000
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 C1 . 1.4587(16) ?
  N1 H1A .  .939(19) ?
  N1 H1B .  .886(17) ?
  N1 H1C .  .926(19) ?
  C1 C2 . 1.3725(19) ?
  C1 C6 . 1.375(2) ?
  C2 C3 . 1.379(2) ?
  C2 H2 . 1.00(2) ?
  C3 C4 . 1.369(3) ?
  C3 H3 .  .98(2) ?
  C4 C5 . 1.369(3) ?
  C4 H4 .  .92(2) ?
  C5 C6 . 1.382(2) ?
  C5 H5 .  .95(2) ?
  C6 H6 .  .94(2) ?
  O1 C7 . 1.2453(14) yes
  O2 C7 . 1.2365(14) yes
  O3 C8 . 1.1963(14) yes
  O4 C8 . 1.3057(14) yes
  O4 H4A .  .85(2) ?
  C7 C8 . 1.5475(15) yes
  O5 H5A .  .877(18) ?