data_2200689
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o1058
_journal_page_last  o1060
_publ_section_title
;
2,4-Dimethylanilinium dihydrogenphosphate
;
loop_
_publ_author_name
  "F\'abry, Jan"
  "Krupkov\'a, Radmila"
  'Van\<ek, P\<remysl'
_chemical_formula_moiety  'C8 H12 N, H2 O4 P'
_chemical_formula_sum  'C8 H14 N1 O4 P1'
_chemical_formula_structural  '(C8 H9 N1 H3)+ (H2 P O4)-'
_chemical_formula_iupac  '(C8 H9 N1 H3) (H2 P O4)'
_chemical_formula_weight  219.2
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1 x,y,z
  2 -x,1/2+y,1/2-z
  3 -x,-y,-z
  4 x,1/2-y,1/2+z
_cell_length_a  13.009(3)
_cell_length_b  4.6880(10)
_cell_length_c  17.607(4)
_cell_angle_alpha  90
_cell_angle_beta  103.60(2)
_cell_angle_gamma  90
_cell_volume  1043.7(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  290.0(10)
_exptl_crystal_density_diffrn  1.394
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_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
  P  .08037(4)  .05703(11)  .11655(3)  .02769(18) Uani . 1 P
  O1  -.03598(12)  .1746(3)  .08557(9)  .0351(5) Uani . 1 O
  O2  .15871(13)  .3039(3)  .11068(11)  .0468(6) Uani . 1 O
  O3  .10080(12)  -.1884(3)  .06608(8)  .0366(5) Uani . 1 O
  O4  .09002(12)  -.0155(3)  .20150(8)  .0390(5) Uani . 1 O
  N  .14708(15)  .4949(4)  .28896(12)  .0331(7) Uani . 1 N
  C1  .26217(16)  .4775(4)  .31971(12)  .0295(7) Uani . 1 C
  C2  .30343(18)  .3005(4)  .38333(12)  .0332(7) Uani . 1 C
  C3  .4134(2)  .2859(5)  .40772(14)  .0435(9) Uani . 1 C
  C4  .48118(18)  .4390(5)  .37308(14)  .0429(8) Uani . 1 C
  C5  .4361(2)  .6158(5)  .31124(16)  .0484(10) Uani . 1 C
  C6  .3272(2)  .6360(5)  .28401(15)  .0421(9) Uani . 1 C
  C7  .2329(2)  .1319(6)  .42350(18)  .0523(10) Uani . 1 C
  C8  .6008(2)  .4085(9)  .4009(2)  .0716(14) Uani . 1 C
  H1n  .1115(15)  .523(4)  .3265(11)  .026(5) Uiso D 1 H
  H2n  .1225(19)  .330(4)  .2625(14)  .053(7) Uiso D 1 H
  H3n  .131(2)  .660(5)  .2576(15)  .066(8) Uiso D 1 H
  H1c3  .4446(18)  .161(4)  .4508(10)  .055(7) Uiso D 1 H
  H1c5  .4814(15)  .718(4)  .2844(12)  .055(7) Uiso D 1 H
  H1c6  .2939(16)  .757(4)  .2407(9)  .046(7) Uiso D 1 H
  H1c7  .1708(13)  .053(4)  .3903(13)  .091(11) Uiso D 1 H
  H2c7  .273(2)  -.019(4)  .4512(14)  .112(13) Uiso D 1 H
  H3c7  .212(2)  .256(5)  .4597(13)  .126(15) Uiso D 1 H
  H1c8  .621(2)  .232(3)  .3819(16)  .16(2) Uiso D 1 H
  H2c8  .632(2)  .562(4)  .3789(15)  .125(16) Uiso D 1 H
  H3c8  .623(2)  .415(5)  .4564(6)  .102(12) Uiso D 1 H
  H1o  -.056(2)  .189(6)  .0360(10)  .064(9) Uiso D 1 H
  H2o  .132(2)  .466(4)  .0963(19)  .092(12) 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
_atom_site_aniso_type_symbol
  P  .0308(3)  .0229(2)  .0296(3)  .0037(2)  .0074(2)  .0038(2) P
  O1  .0317(9)  .0438(9)  .0300(10)  .0080(7)  .0074(7)  .0027(7) O
  O2  .0372(9)  .0283(9)  .0749(13)  .0035(8)  .0135(9)  .0126(9) O
  O3  .0481(10)  .0273(8)  .0347(9)  .0099(7)  .0101(7)  .0032(7) O
  O4  .0509(10)  .0347(9)  .0303(9)  .0048(7)  .0075(7)  .0043(6) O
  N  .0335(11)  .0350(13)  .0322(11)  .0007(8)  .0106(9)  .0011(9) N
  C1  .0308(11)  .0310(12)  .0279(11)  -.0010(9)  .0092(9)  -.0052(9) C
  C2  .0392(13)  .0329(12)  .0278(12)  -.0002(10)  .0086(10)  .0006(9) C
  C3  .0417(15)  .0514(16)  .0353(15)  .0092(12)  .0050(12)  .0023(11) C
  C4  .0335(13)  .0575(14)  .0373(13)  .0026(12)  .0074(10)  -.0133(13) C
  C5  .0439(16)  .0549(17)  .0534(17)  -.0101(13)  .0253(13)  -.0038(13) C
  C6  .0429(15)  .0440(14)  .0418(15)  .0022(12)  .0147(12)  .0085(11) C
  C7  .0492(17)  .0524(17)  .0562(18)  .0014(14)  .0144(14)  .0200(14) C
  C8  .0338(16)  .113(3)  .066(2)  -.0019(19)  .0069(15)  -.016(2) C
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  P O1 . . 1.583(2) yes
  P O2 . . 1.562(2) yes
  P O3 . . 1.515(2) yes
  P O4 . . 1.510(2) yes
  O1 H1o . .  .85(2) no
  O2 H2o . .  .85(2) no
  N H1n . .  .90(2) no
  N H2n . .  .92(2) no
  N H3n . .  .95(2) no
  C1 N . . 1.470(2) yes
  C1 C2 . . 1.396(2) yes
  C1 C6 . . 1.383(3) yes
  C2 C3 . . 1.395(3) yes
  C2 C7 . . 1.508(4) yes
  C3 C4 . . 1.385(3) yes
  C3 H1c3 . .  .97(2) no
  C4 C5 . . 1.384(3) yes
  C4 C8 . . 1.525(3) yes
  C5 C6 . . 1.388(3) yes
  C5 H1c5 . .  .97(2) no
  C6 H1c6 . .  .97(2) no
  C7 H1c7 . .  .95(2) no
  C7 H2c7 . .  .95(2) no
  C7 H3c7 . .  .95(2) no
  C8 H1c8 . .  .95(2) no
  C8 H2c8 . .  .95(2) no
  C8 H3c8 . .  .950(10)
  no