#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2200166.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2200166
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o349
_journal_page_last  o352
_publ_section_title
;
Ferroelastic n-pentylammonium dihydrogenarsenate
;
loop_
_publ_author_name
  "F\'abry, Jan"
  "Krupkov\'a, Radmila"
  'Van\<ek, P\<remysl'
  "C\'isa\<rov\'a, Ivana"
_chemical_formula_moiety  'C5 H11 N H3 1+, H2 As O4 1-'
_chemical_formula_sum  'C5 H16 As N O4'
_chemical_formula_structural  '(C5 H11 N H3)+ (H2 As O4)-'
_chemical_formula_iupac  'C5 H11 N H3 1+, H2 As O4 1-'
_chemical_formula_weight  229.107
_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  9.3380(3)
_cell_length_b  27.3950(8)
_cell_length_c  7.4570(8)
_cell_angle_alpha  90.00
_cell_angle_beta  90.5680(10)
_cell_angle_gamma  90.00
_cell_volume  1907.50(10)
_cell_formula_units_Z  8
_cell_measurement_temperature  290.0(10)
_exptl_crystal_density_diffrn  1.595
_diffrn_ambient_temperature  290.0(10)
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
  As1  .31307(3)  .307442(10)  .25283(3)  .02457(11) Uani . 1 As
  O11  .1862(2)  .35199(8)  .2262(3)  .0434(9) Uani . 1 O
  O21  .3460(2)  .29710(7)  .4683(2)  .0384(8) Uani . 1 O
  O31  .4509(2)  .32376(7)  .1276(2)  .0353(8) Uani . 1 O
  O41  .2413(2)  .25415(7)  .1745(2)  .0372(8) Uani . 1 O
  As2  .80930(3)  .304597(10)  .26180(3)  .02493(12) Uani . 1 As
  O12  .6922(3)  .35176(8)  .2620(3)  .0430(9) Uani . 1 O
  O22  .8455(2)  .29388(8)  .0409(2)  .0405(9) Uani . 1 O
  O32  .9521(2)  .32228(7)  .3745(2)  .0363(8) Uani . 1 O
  O42  .7361(2)  .25369(6)  .3420(2)  .0350(8) Uani . 1 O
  N1  .9655(3)  .68617(9)  .2684(3)  .0323(10) Uani . 1 N
  C11  .8867(4)  .63951(12)  .2472(4)  .0363(13) Uani . 1 C
  C21  .9866(4)  .59597(12)  .2549(4)  .0390(13) Uani . 1 C
  C31  .9051(4)  .54822(14)  .2469(5)  .0446(15) Uani . 1 C
  C41 1.0003(5)  .50296(13)  .2490(5)  .0472(15) Uani . 1 C
  C51  .9154(6)  .45551(15)  .2440(6)  .069(2) Uani . 1 C
  N2  .4732(3)  .68587(10)  .2308(3)  .0326(10) Uani . 1 N
  C12  .3916(4)  .63946(12)  .2493(4)  .0343(12) Uani . 1 C
  C22  .4886(4)  .59559(12)  .2450(4)  .0355(12) Uani . 1 C
  C32  .4038(4)  .54833(13)  .2519(5)  .0436(14) Uani . 1 C
  C42  .4983(5)  .50296(13)  .2507(5)  .0480(15) Uani . 1 C
  C52  .4136(6)  .45545(15)  .2524(6)  .064(2) Uani . 1 C
  H1n1 1.002(2)  .6862(9)  .380(2)  .080(14) Uiso D 1 H
  H2n1  .908(2)  .7118(8)  .256(2)  .033(10) Uiso D 1 H
  H3n1 1.035(2)  .6882(9)  .190(3)  .032(10) Uiso D 1 H
  H1c11  .818(2)  .6360(11)  .338(2)  .045(10) Uiso D 1 H
  H2c11  .840(2)  .6403(12)  .135(2)  .070(12) Uiso D 1 H
  H1c21 1.049(2)  .6013(12)  .157(2)  .057(11) Uiso D 1 H
  H2c21 1.042(2)  .5950(12)  .362(2)  .067(12) Uiso D 1 H
  H1c31  .841(2)  .5480(12)  .344(2)  .056(11) Uiso D 1 H
  H2c31  .852(2)  .5475(11)  .137(2)  .051(11) Uiso D 1 H
  H1c41 1.058(2)  .5036(10)  .144(2)  .038(10) Uiso D 1 H
  H2c41 1.061(2)  .5056(9)  .351(2)  .028(9) Uiso D 1 H
  H1c51  .856(2)  .4533(12)  .343(3)  .074(15) Uiso D 1 H
  H2c51  .985(3)  .4303(12)  .249(3)  .095(17) Uiso D 1 H
  H3c51  .859(3)  .4522(13)  .136(3)  .111(18) Uiso D 1 H
  H1n2  .539(2)  .6849(8)  .320(2)  .025(8) Uiso D 1 H
  H2n2  .421(3)  .7120(9)  .239(2)  .080(16) Uiso D 1 H
  H3n2  .517(2)  .6851(8)  .126(2)  .021(8) Uiso D 1 H
  H1c12  .325(2)  .6390(9)  .152(2)  .021(8) Uiso D 1 H
  H2c12  .342(2)  .6390(10)  .358(2)  .043(10) Uiso D 1 H
  H1c22  .539(2)  .5985(11)  .136(2)  .050(10) Uiso D 1 H
  H2c22  .554(2)  .5989(11)  .342(2)  .043(10) Uiso D 1 H
  H1c32  .351(2)  .5509(10)  .360(2)  .042(10) Uiso D 1 H
  H2c32  .339(2)  .5498(13)  .153(2)  .075(14) Uiso D 1 H
  H1c42  .552(2)  .5040(10)  .143(2)  .041(10) Uiso D 1 H
  H2c42  .562(2)  .5054(10)  .351(2)  .034(9) Uiso D 1 H
  H1c52  .359(2)  .4523(11)  .356(3)  .067(13) Uiso D 1 H
  H2c52  .485(3)  .4295(11)  .250(3)  .074(14) Uiso D 1 H
  H3c52  .351(2)  .4518(11)  .150(3)  .078(14) Uiso D 1 H
  HO11  .104(3)  .3383(13)  .284(4)  .067(13) Uiso D 1 H
  HO41  .250(4)  .2488(12)  .049(3)  .096(14) Uiso D 1 H
  HO12  .603(3)  .3402(14)  .239(4)  .070(15) Uiso D 1 H
  HO22  .857(5)  .2615(9)  .027(5)  .15(2) 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
  As1  .0251(2)  .02775(19)  .02088(18)  -.00111(16)  .00106(14)  .00268(12)
  As
  O11  .0326(18)  .0381(14)  .0596(16)  .0062(13)  .0076(13)  .0161(11) O
  O21  .0528(19)  .0398(13)  .0226(11)  -.0086(12)  -.0046(11)  .0059(8) O
  O31  .0278(15)  .0520(14)  .0263(11)  -.0058(12)  .0065(10)  .0026(9) O
  O41  .0495(18)  .0381(13)  .0242(12)  -.0159(12)  .0048(11)  -.0041(9) O
  As2  .0252(2)  .02890(19)  .02063(18)  -.00158(16)  -.00088(14)  -.00086(12)
  As
  O12  .0326(18)  .0347(14)  .0617(16)  .0022(13)  -.0051(13)  -.0066(10) O
  O22  .062(2)  .0356(14)  .0235(12)  -.0058(13)  .0051(11)  .0005(9) O
  O32  .0276(15)  .0534(14)  .0278(11)  -.0065(12)  -.0020(10)  .0005(9) O
  O42  .0490(17)  .0334(12)  .0226(11)  -.0079(11)  -.0041(10)  .0027(8) O
  N1  .028(2)  .0341(17)  .0350(17)  .0041(15)  .0023(15)  .0010(12) N
  C11  .038(2)  .034(2)  .037(2)  -.0064(19)  -.003(2)  -.0010(15) C
  C21  .036(2)  .036(2)  .045(2)  .001(2)  .002(2)  -.0003(16) C
  C31  .047(3)  .041(2)  .046(2)  -.004(2)  -.002(2)  -.0032(17) C
  C41  .057(3)  .039(2)  .045(2)  .004(2)  -.003(2)  -.0006(17) C
  C51  .105(5)  .031(2)  .070(3)  -.009(2)  -.005(3)  .0051(19) C
  N2  .035(2)  .0341(17)  .0285(17)  -.0004(16)  -.0011(15)  .0015(11) N
  C12  .029(2)  .035(2)  .038(2)  .0019(18)  .0044(18)  -.0009(15) C
  C22  .033(2)  .033(2)  .041(2)  -.0012(19)  -.0003(19)  -.0011(15) C
  C32  .048(3)  .032(2)  .051(2)  -.003(2)  -.001(2)  .0012(17) C
  C42  .060(3)  .040(2)  .044(2)  .004(2)  .000(2)  -.0031(17) C
  C52  .087(4)  .039(2)  .065(3)  -.005(2)  .000(3)  -.0006(19) 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
  As1 O11 . . 1.711(2) yes
  As1 O21 . . 1.6575(19) yes
  As1 O31 . . 1.659(2) yes
  As1 O41 . . 1.707(2) yes
  As2 O12 . . 1.693(2) yes
  As2 O22 . . 1.710(2) yes
  As2 O32 . . 1.642(2) yes
  As2 O42 . . 1.667(2) yes
  O11 HO11 . .  .96(3) yes
  O41 HO41 . .  .95(2) yes
  O12 HO12 . .  .90(3) yes
  O22 HO22 . .  .90(2) yes
  N1 C11 . . 1.483(4) yes
  C11 C21 . . 1.515(5) yes
  C21 C31 . . 1.514(5) yes
  C31 C41 . . 1.526(5) yes
  C41 C51 . . 1.523(6) yes
  N2 C12 . . 1.489(4) yes
  C12 C22 . . 1.505(5) yes
  C22 C32 . . 1.519(5) yes
  C32 C42 . . 1.525(5) yes
  C42 C52 . . 1.523(6) yes
  N1 H1n1 . .  .90(2) no
  N1 H2n1 . .  .89(2) no
  N1 H3n1 . .  .88(2) no
  C11 H1c11 . .  .94(2) no
  C11 H2c11 . .  .939(18) no
  C21 H1c21 . .  .95(2) no
  C21 H2c21 . .  .95(2) no
  C31 H1c31 . .  .95(2) no
  C31 H2c31 . .  .950(18) no
  C41 H1c41 . .  .953(19) no
  C41 H2c41 . .  .948(18) no
  C51 H1c51 . .  .93(2) no
  C51 H2c51 . .  .95(3) no
  C51 H3c51 . .  .96(2) no
  N2 H1n2 . .  .90(2) no
  N2 H2n2 . .  .87(2) no
  N2 H3n2 . .  .890(18) no
  C12 H1c12 . .  .953(17) no
  C12 H2c12 . .  .941(17) no
  C22 H1c22 . .  .949(18) no
  C22 H2c22 . .  .95(2) no
  C32 H1c32 . .  .949(19) no
  C32 H2c32 . .  .95(2) no
  C42 H1c42 . .  .950(19) no
  C42 H2c42 . .  .95(2) no
  C52 H1c52 . .  .93(2) no
  C52 H2c52 . .  .98(3) no
  C52 H3c52 . .  .97(2) no