data_2011838
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  403
_journal_page_last  405
_publ_section_title
;
Ferroelastic n-heptylammonium dihydrogenarsenate
;
loop_
_publ_author_name
  "F\'abry, Jan"
  "Krupkov\'a, Radmila"
  "C\'isa\<rov\'a, Ivana"
_chemical_formula_moiety  'C7 H18 N + , H2 As O4 -'
_chemical_formula_sum  'C7 H20 As N O4'
_chemical_formula_structural  '(C7 H15 N H3)+ (H2 As O4)-'
_chemical_formula_iupac  'C7 H18 N + , [As (O)2 (OH)2 ] -'
_chemical_formula_weight  257.16
_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  9.3261(3)
_cell_length_b  32.34003(14)
_cell_length_c  7.5005(3)
_cell_angle_alpha  90.00
_cell_angle_beta  90.595(2)
_cell_angle_gamma  90.00
_cell_volume  2262.10(10)
_cell_formula_units_Z  8
_cell_measurement_temperature  290.0(10)
_exptl_crystal_density_diffrn  1.510
_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  .06360(3)  .298272(15)  .25206(5)  .02414(17) Uani . 1 As
  O11  -.0637(2)  .33579(11)  .2237(4)  .0426(13) Uani . 1 O
  O21  .0972(2)  .28957(9)  .4659(3)  .0367(11) Uani . 1 O
  O31  .2013(2)  .31177(9)  .1279(3)  .0343(10) Uani . 1 O
  O41  -.0084(3)  .25314(9)  .1745(4)  .0355(11) Uani . 1 O
  As2  .55964(4)  .295829(15)  .26254(5)  .02436(17) Uani . 1 As
  O12  .4441(2)  .33554(10)  .2642(4)  .0412(13) Uani . 1 O
  O22  .5958(3)  .28693(11)  .0428(3)  .0411(12) Uani . 1 O
  O32  .7032(2)  .31035(9)  .3735(3)  .0349(11) Uani . 1 O
  O42  .4876(2)  .25269(9)  .3404(3)  .0308(10) Uani . 1 O
  N1  .2172(3)  .69637(11)  .2682(4)  .0300(14) Uani . 1 N
  C11  .1382(4)  .65713(16)  .2479(6)  .0336(18) Uani . 1 C
  C21  .2357(4)  .61974(17)  .2575(6)  .0380(19) Uani . 1 C
  C31  .1529(4)  .57983(16)  .2468(6)  .038(2) Uani . 1 C
  C41  .2446(4)  .54138(16)  .2510(6)  .0378(19) Uani . 1 C
  C51  .1619(4)  .50152(17)  .2502(6)  .039(2) Uani . 1 C
  C61  .2510(5)  .46284(18)  .2553(6)  .047(2) Uani . 1 C
  C71  .1678(5)  .42272(18)  .2568(7)  .061(2) Uani . 1 C
  N2  .7241(3)  .69623(11)  .2298(4)  .0310(14) Uani . 1 N
  C12  .6425(4)  .65681(16)  .2504(6)  .0327(18) Uani . 1 C
  C22  .7371(4)  .62007(15)  .2438(6)  .0332(17) Uani . 1 C
  C32  .6541(4)  .57942(17)  .2508(7)  .041(2) Uani . 1 C
  C42  .7455(5)  .54140(16)  .2482(6)  .0362(18) Uani . 1 C
  C52  .6610(4)  .50092(17)  .2473(7)  .042(2) Uani . 1 C
  C62  .7525(5)  .46253(17)  .2457(7)  .042(2) Uani . 1 C
  C72  .6649(5)  .42279(17)  .2445(7)  .058(2) Uani . 1 C
  H1n1  .245(3)  .6968(11)  .384(2)  .044(8) Uiso D 1 H
  H2n1  .170(3)  .7180(8)  .245(3)  .044(8) Uiso D 1 H
  H3n1  .293(2)  .6959(10)  .199(3)  .044(8) Uiso D 1 H
  H1c11  .084(2)  .6558(13)  .352(2)  .047(6) Uiso D 1 H
  H2c11  .079(2)  .6512(13)  .148(2)  .047(6) Uiso D 1 H
  H1c21  .294(3)  .6238(14)  .156(2)  .058(7) Uiso D 1 H
  H2c21  .295(3)  .6198(14)  .359(2)  .058(7) Uiso D 1 H
  H1c31  .092(2)  .5789(14)  .348(2)  .048(6) Uiso D 1 H
  H2c31  .097(2)  .5760(13)  .141(2)  .048(6) Uiso D 1 H
  H1c41  .308(2)  .5418(13)  .152(2)  .048(6) Uiso D 1 H
  H2c41  .301(2)  .5402(13)  .359(2)  .048(6) Uiso D 1 H
  H1c51  .105(2)  .5037(12)  .145(2)  .038(5) Uiso D 1 H
  H2c51  .101(2)  .5025(13)  .350(2)  .038(5) Uiso D 1 H
  H1c61  .300(3)  .4616(13)  .145(2)  .049(7) Uiso D 1 H
  H2c61  .319(2)  .4656(14)  .349(2)  .049(7) Uiso D 1 H
  H1c71  .097(3)  .4245(13)  .353(3)  .079(6) Uiso D 1 H
  H2c71  .219(4)  .3977(10)  .267(4)  .079(6) Uiso D 1 H
  H3c71  .119(3)  .4232(13)  .144(3)  .079(6) Uiso D 1 H
  H1n2  .782(2)  .6946(9)  .319(3)  .034(7) Uiso D 1 H
  H2n2  .664(3)  .7180(8)  .246(3)  .034(7) Uiso D 1 H
  H3n2  .775(2)  .7002(9)  .130(2)  .034(7) Uiso D 1 H
  H1c12  .588(2)  .6588(13)  .355(2)  .047(6) Uiso D 1 H
  H2c12  .581(2)  .6578(13)  .151(2)  .047(6) Uiso D 1 H
  H1c22  .787(3)  .6211(14)  .136(2)  .058(7) Uiso D 1 H
  H2c22  .804(2)  .6199(14)  .341(3)  .058(7) Uiso D 1 H
  H1c32  .591(2)  .5774(14)  .349(2)  .048(6) Uiso D 1 H
  H2c32  .602(2)  .5769(14)  .144(2)  .048(6) Uiso D 1 H
  H1c42  .792(2)  .5416(13)  .136(2)  .048(6) Uiso D 1 H
  H2c42  .817(2)  .5417(13)  .340(2)  .048(6) Uiso D 1 H
  H1c52  .600(2)  .5016(12)  .143(2)  .038(5) Uiso D 1 H
  H2c52  .604(2)  .5005(13)  .350(2)  .038(5) Uiso D 1 H
  H1c62  .820(2)  .4658(14)  .153(2)  .049(7) Uiso D 1 H
  H2c62  .802(3)  .4617(13)  .358(2)  .049(7) Uiso D 1 H
  H1c72  .597(3)  .4203(13)  .346(3)  .079(6) Uiso D 1 H
  H2c72  .731(4)  .4004(11)  .248(4)  .079(6) Uiso D 1 H
  H3c72  .612(3)  .4222(13)  .136(3)  .079(6) Uiso D 1 H
  Ho12  .360(2)  .3273(11)  .240(4)  .018(11) Uiso D 1 H
  Ho22  .611(6)  .2631(10)  -.009(6)  .13(2) Uiso D 1 H
  Ho41  -.002(4)  .2451(14)  .063(3)  .065(16) Uiso D 1 H
  Ho11  -.131(2)  .3247(11)  .282(5)  .064(17) 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  .0220(2)  .0281(3)  .0226(2)  -.0013(2)  .00170(18)  .0029(2) As
  O11  .0260(16)  .041(2)  .061(2)  .0058(16)  .0077(15)  .0180(17) O
  O21  .0491(17)  .041(2)  .0203(16)  -.0029(14)  -.0037(13)  .0063(13) O
  O31  .0236(14)  .048(2)  .0314(17)  -.0088(14)  .0065(12)  .0016(14) O
  O41  .0472(16)  .030(2)  .0292(19)  -.0120(15)  .0065(14)  -.0019(14) O
  As2  .0227(2)  .0284(3)  .0222(2)  -.0014(2)  -.00044(18)  -.0013(2) As
  O12  .0298(18)  .027(2)  .067(2)  -.0009(16)  -.0076(15)  -.0059(16) O
  O22  .063(2)  .039(2)  .0217(17)  -.0042(17)  .0081(14)  .0011(15) O
  O32  .0227(14)  .049(2)  .0330(18)  -.0075(14)  -.0055(12)  .0010(14) O
  O42  .0375(15)  .029(2)  .0256(17)  -.0084(14)  -.0006(12)  .0023(13) O
  N1  .0227(18)  .032(3)  .035(2)  .0039(18)  -.0040(15)  .0010(17) N
  C11  .030(2)  .033(3)  .038(3)  -.006(2)  -.004(2)  .002(2) C
  C21  .030(2)  .034(3)  .050(3)  -.002(2)  .001(2)  .004(2) C
  C31  .036(2)  .026(3)  .051(3)  .003(2)  -.002(2)  .000(2) C
  C41  .038(2)  .030(3)  .045(3)  -.010(2)  -.001(2)  -.001(2) C
  C51  .043(2)  .032(3)  .043(3)  -.003(2)  .004(2)  .004(2) C
  C61  .057(3)  .041(4)  .042(3)  .006(3)  .003(2)  -.002(2) C
  C71  .081(4)  .029(4)  .072(4)  .003(3)  -.006(3)  -.003(2) C
  N2  .035(2)  .028(2)  .030(2)  .006(2)  .0004(16)  .0025(17) N
  C12  .027(2)  .030(3)  .042(3)  .003(2)  .006(2)  .000(2) C
  C22  .033(2)  .027(3)  .040(3)  .002(2)  .001(2)  .000(2) C
  C32  .037(2)  .033(4)  .054(3)  -.006(2)  .000(2)  .002(2) C
  C42  .041(2)  .031(3)  .036(3)  .003(2)  .003(2)  .002(2) C
  C52  .040(2)  .031(4)  .056(3)  -.002(2)  -.006(2)  -.001(2) C
  C62  .049(2)  .033(3)  .045(3)  .000(3)  .002(2)  .004(2) C
  C72  .080(4)  .031(4)  .065(4)  -.007(3)  -.007(3)  .008(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
  As1 O11 . . 1.709(3) yes
  As1 O21 . . 1.655(2) yes
  As1 O31 . . 1.653(2) yes
  As1 O41 . . 1.707(3) yes
  As2 O12 . . 1.677(3) yes
  As2 O22 . . 1.710(3) yes
  As2 O32 . . 1.638(2) yes
  As2 O42 . . 1.657(2) yes
  N1 C11 . . 1.475(6) yes
  C11 C21 . . 1.514(7) yes
  C21 C31 . . 1.506(7) yes
  C31 C41 . . 1.509(7) yes
  C41 C51 . . 1.502(7) yes
  C51 C61 . . 1.502(7) yes
  C61 C71 . . 1.512(8) yes
  N2 C12 . . 1.493(6) yes
  C12 C22 . . 1.481(6) yes
  C22 C32 . . 1.527(7) yes
  C32 C42 . . 1.496(7) yes
  C42 C52 . . 1.528(7) yes
  C52 C62 . . 1.506(7) yes
  C62 C72 . . 1.523(7) yes
  N1 H1n1 . .  .90(2) no
  N1 H2n1 . .  .84(2) no
  N1 H3n1 . .  .88(2) no
  C11 H1c11 . .  .94(2) no
  C11 H2c11 . .  .95(2) no
  C21 H1c21 . .  .95(2) no
  C21 H2c21 . .  .94(2) no
  C31 H1c31 . .  .95(2) no
  C31 H2c31 . .  .95(2) no
  C41 H1c41 . .  .95(2) no
  C41 H2c41 . .  .96(2) no
  C51 H1c51 . .  .95(2) no
  C51 H2c51 . .  .94(2) no
  C61 H1c61 . .  .95(2) no
  C61 H2c61 . .  .95(2) no
  C71 H1c71 . .  .98(3) no
  C71 H2c71 . .  .94(3) no
  C71 H3c71 . .  .96(2) no
  O11 Ho11 . .  .84(3) no
  O41 Ho41 . .  .88(2) no
  O12 Ho12 . .  .84(2) no
  O22 Ho22 . .  .88(4) no
  N2 H1n2 . .  .86(2) no
  N2 H2n2 . .  .91(2) no
  N2 H3n2 . .  .90(2) no
  C12 H1c12 . .  .95(2) no
  C12 H2c12 . .  .94(2) no
  C22 H1c22 . .  .94(2) no
  C22 H2c22 . .  .95(2) no
  C32 H1c32 . .  .95(2) no
  C32 H2c32 . .  .94(2) no
  C42 H1c42 . .  .95(2) no
  C42 H2c42 . .  .95(2) no
  C52 H1c52 . .  .96(2) no
  C52 H2c52 . .  .94(2) no
  C62 H1c62 . .  .95(2) no
  C62 H2c62 . .  .96(2) no
  C72 H1c72 . . 1.00(3) no
  C72 H2c72 . .  .95(3) no
  C72 H3c72 . .  .95(2) no
  O11 O32 . 1_455 2.592(4) yes
  O21 O22 . 4_455 2.541(5) yes
  O31 O12 . . 2.591(4) yes
  O41 O42 . 4_454 2.513(4) yes
  N1 O22 . 3_665 2.976(5) yes
  N1 O32 . 3_666 2.789(4) yes
  N1 O42 . 2_555 2.756(4) yes
  N2 O21 . 3_666 2.850(4) yes
  N2 O31 . 3_665 2.791(4) yes
  N2 O41 . 2_555 2.824(5) yes