#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011253.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_2011253
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  e359
_journal_page_last  e360
_publ_section_title
;
Ferroelastic n-propylammonium dihydrogenphosphate
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
  "F\'abry, Jan"
  "C\'isa\<rov\'a, Ivana"
  'Kroupa, Jan'
_chemical_formula_moiety  '(C3 H7 N H3), (H2 P O4)'
_chemical_formula_sum  'C3 H12 N O4 P'
_chemical_formula_structural  '(C3 H7 N H3) (H2 P O4)'
_chemical_formula_iupac  'C3 H10 N 1+, H2 P O4 1-'
_chemical_formula_weight  157.1
_symmetry_cell_setting  monoclinic
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  9.131(2)
_cell_length_b  22.090(5)
_cell_length_c  7.175(3)
_cell_angle_alpha  90.00
_cell_angle_beta  90.67(3)
_cell_angle_gamma  90.00
_cell_volume  1447.1(8)
_cell_formula_units_Z  8
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.442
_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_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
  P1  .31326(6)  .31915(2)  .25997(7)  .0128(2) Uani . 1 P
  P2  .80954(6)  .31525(2)  .26426(7)  .0133(2) Uani . 1 P
  O11  .1928(2)  .36875(7)  .2323(2)  .0200(5) Uani . 1 O
  O21  .3438(2)  .30805(6)  .4638(2)  .0187(5) Uani . 1 O
  O31  .44210(10)
  .33835(7)  .1449(2)  .0179(5) Uani . 1 O
  O41  .2483(2)  .25796(7)  .1850(2)  .0180(5) Uani . 1 O
  O12  .6978(2)  .36826(7)  .2660(2)  .0207(5) Uani . 1 O
  O22  .8430(2)  .30330(7)  .0536(2)  .0197(5) Uani . 1 O
  O32  .94430(10)
  .33563(7)  .3673(2)  .0191(5) Uani . 1 O
  O42  .7426(2)  .25777(7)  .3412(2)  .0176(5) Uani . 1 O
  N1  .9620(2)  .67237(9)  .2650(3)  .0175(6) Uani . 1 N
  C11  .8835(2)  .61370(10)
  .2464(3)  .0196(7) Uani . 1 C
  C21  .9882(3)  .56110(10)
  .2524(4)  .0270(8) Uani . 1 C
  C31  .9084(4)  .50140(10)
  .2402(5)  .0400(10)
  Uani . 1 C
  N2  .4712(2)  .67201(9)  .2232(3)  .0173(6) Uani . 1 N
  C12  .3869(2)  .61460(10)
  .2443(3)  .0182(7) Uani . 1 C
  C22  .4877(3)  .56060(10)
  .2441(4)  .0271(8) Uani . 1 C
  C32  .4031(4)  .50180(10)
  .2634(5)  .0400(10)
  Uani . 1 C
  H1n1 1.003(2)  .6730(9)  .383(2)  .034(7) Uiso D 1 H
  H2n1  .902(2)  .7036(8)  .251(2)  .033(7) Uiso D 1 H
  H3n1 1.031(2)  .6750(9)  .182(2)  .030(7) Uiso D 1 H
  H1c11  .815(2)  .6130(10)
  .346(2)  .021(6) Uiso D 1 H
  H2c11  .831(2)  .6130(10)
  .131(2)  .019(6) Uiso D 1 H
  H1c21 1.051(2)  .5670(10)
  .150(2)  .049(9) Uiso D 1 H
  H2c21 1.045(2)  .5630(10)
  .365(2)  .042(8) Uiso D 1 H
  H1c31  .845(2)  .4970(10)
  .345(3)  .060(10)
  Uiso D 1 H
  H2c31  .979(2)  .4700(10)
  .240(3)  .048(8) Uiso D 1 H
  H3c31  .851(2)  .4990(10)
  .128(3)  .047(9) Uiso D 1 H
  H1n2  .538(2)  .6749(8)  .315(2)  .016(6) Uiso D 1 H
  H2n2  .407(2)  .7026(8)  .231(2)  .028(7) Uiso D 1 H
  H3n2  .516(2)  .6728(9)  .111(2)  .036(7) Uiso D 1 H
  H1c12  .3180(10)
  .6142(9)  .144(2)  .004(5) Uiso D 1 H
  H2c12  .337(2)  .6170(10)
  .360(2)  .018(6) Uiso D 1 H
  H1c22  .539(2)  .5620(10)
  .130(2)  .040(8) Uiso D 1 H
  H2c22  .556(2)  .5630(10)
  .344(2)  .032(7) Uiso D 1 H
  H1c32  .353(2)  .5030(10)
  .383(3)  .042(8) Uiso D 1 H
  H2c32  .469(3)  .4680(10)
  .260(3)  .054(9) Uiso D 1 H
  H3c32  .332(2)  .4980(10)
  .167(3)  .050(9) Uiso D 1 H
  Ho11  .115(2)  .3570(10)
  .266(3)  .015(6) Uiso D 1 H
  Ho41  .248(3)  .2560(10)
  .065(2)  .049(9) Uiso D 1 H
  Ho12  .617(2)  .3590(10)
  .224(3)  .035(8) Uiso D 1 H
  Ho22  .838(3)  .2656(8)  .026(4)  .040(8) 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
  P1  .0112(3)  .0153(3)  .0119(3)  -.0004(3)  .0012(2)  .0008(2) P
  P2  .0111(3)  .0173(3)  .0114(3)  .0004(3)  .0003(2)  -.0003(2) P
  O11  .0100(8)  .0202(8)  .0300(9)  -.0008(8)  .0042(7)  .0070(7) O
  O21  .0227(8)  .0221(8)  .0113(7)  -.0025(7)  -.0015(6)  -.0003(6) O
  O31  .0107(7)  .0256(9)  .0174(8)  -.0036(6)  .0020(6)  .0010(6) O
  O41  .0227(8)  .0189(8)  .0125(8)  -.0044(7)  .0021(7)  -.0004(7) O
  O12  .0137(9)  .0203(8)  .0280(10)
  .0011(8)  -.0029(7)  -.0035(7) O
  O22  .0296(9)  .0174(9)  .0122(8)  -.0023(7)  .0029(6)  -.0004(7) O
  O32  .0134(7)  .0262(9)  .0178(8)  -.0022(6)  -.0005(6)  .0001(6) O
  O42  .0204(8)  .0198(8)  .0125(8)  -.0037(7)  .0008(6)  .0008(6) O
  N1  .0134(9)  .0210(10)
  .0180(10)
  .0009(8)  .0019(9)  .0013(8) N
  C11  .0170(10)
  .0240(10)
  .0180(10)
  -.0020(10)
  .0010(10)
  -.0020(10)
  C
  C21  .0250(10)
  .0230(10)
  .033(2)  .0030(10)
  .0030(10)
  -.0020(10)
  C
  C31  .044(2)  .023(2)  .053(2)  .0020(10)
  .002(2)  .0000(10)
  C
  N2  .0170(10)
  .0210(10)
  .0140(10)
  .0028(9)  .0010(9)  .0003(8) N
  C12  .0150(10)
  .0200(10)
  .0200(10)
  -.0010(10)
  .0030(10)
  .0030(10)
  C
  C22  .0250(10)
  .0250(10)
  .032(2)  .0010(10)
  .0020(10)
  .0030(10)
  C
  C32  .048(2)  .023(2)  .049(2)  -.0020(10)
  -.002(2)  .0040(10)
  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
  P1 O11 . . 1.564(2) yes
  P1 O21 . . 1.505(2) yes
  P1 O31 . . 1.507(2) yes
  P1 O41 . . 1.569(2) yes
  P2 O12 . . 1.553(2) yes
  P2 O22 . . 1.568(2) yes
  P2 O32 . . 1.498(2) yes
  P2 O42 . . 1.516(2) yes
  N1 C11 . . 1.486(3) yes
  C11 C21 . . 1.505(3) yes
  C21 C31 . . 1.510(4) yes
  N1 H1n1 . .  .92(2) no
  N1 H2n1 . .  .89(2) no
  N1 H3n1 . .  .87(2) no
  C11 H1c11 . .  .960(10)
  no
  C11 H2c11 . .  .950(10)
  no
  C21 H1c21 . .  .95(2) no
  C21 H2c21 . .  .96(2) no
  C31 H1c31 . .  .96(2) no
  C31 H2c31 . .  .95(2) no
  C31 H3c31 . .  .96(2) no
  N2 C12 . . 1.492(3) yes
  C12 C22 . . 1.508(3) yes
  C22 C32 . . 1.517(4) yes
  N2 H1n2 . .  .90(2) no
  N2 H2n2 . .  .90(2) no
  N2 H3n2 . .  .90(2) no
  C12 H1c12 . .  .950(10)
  no
  C12 H2c12 . .  .960(10)
  no
  C22 H1c22 . .  .950(10)
  no
  C22 H2c22 . .  .94(2) no
  C32 H1c32 . .  .98(2) no
  C32 H2c32 . .  .96(2) no
  C32 H3c32 . .  .95(2) no
  O11 Ho11 . .  .80(2) no
  O41 Ho41 . .  .86(2) no
  O12 Ho12 . .  .82(2) no
  O22 Ho22 . .  .86(2) no
  O11 O32 . 1_455 2.583(2) no
  O21 O22 . 4_455 2.543(2) no
  O31 O12 . . 2.568(2) no
  O41 O42 . 4_454 2.491(2) no
  O21 N2 . 3_666 2.829(2) no
  O31 N2 . 3_665 2.775(2) no
  O41 N2 . 2_545 2.844(2) no
  O22 N1 . 3_765 2.963(2) no
  O32 N1 . 3_766 2.770(2) no
  O42 N1 . 2_645 2.756(2) no
_cod_database_code 2011253