#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200935.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_2200935
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2002
_journal_volume  58
_journal_page_first  m80
_journal_page_last  m82
_publ_section_title
;
[NH~3~(CH~2~)~3~NH~3~][Ga(P~2~O~7~)(H~2~PO~4~)]: a new organically
templated gallium phosphate--diphosphate
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
_publ_author_name
  'Kissick, Judith L.'
  'Chippindale, Ann M.'
_chemical_formula_moiety  'C3 H12 N2 1+, Ga H2 O11 P3 1-'
_chemical_formula_sum  'C3 H14 Ga N2 O11 P3'
_chemical_formula_structural  'C3 H14 Ga N2 O11 P3'
_chemical_formula_iupac  '(C3 H12 N2) [Ga (P2 O7) (H2 P O4)]'
_chemical_formula_weight  416.79
_symmetry_cell_setting  monoclinic
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  8.5390(7)
_cell_length_b  15.9795(15)
_cell_length_c  9.2826(6)
_cell_angle_alpha  90
_cell_angle_beta  102.007(5)
_cell_angle_gamma  90
_cell_volume  1238.89(17)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  2.235
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
  Ga1  .0000  .0000  .0000  .00394(14) Uani d S 1 . . Ga
  P1  .0000  .14771(5)  -.2500  .00442(18) Uani d S 1 . . P
  P2  -.16711(6)  .10312(3)  .22366(6)  .00409(16) Uani d . 1 . . P
  O1  -.0496(2)  .09882(10)  -.12939(19)  .0108(4) Uani d . 1 . . O
  O2  .1388(2)  .20867(10)  -.1748(2)  .0107(4) Uani d D 1 . . O
  H1  .163(5)  .2560(19)  -.231(4)  .057(14) Uiso d D 1 . . H
  O3  -.16159(19)  .03811(10)  .10564(18)  .0075(3) Uani d . 1 . . O
  O4  .17472(19)  .06243(10)  .12872(17)  .0078(3) Uani d . 1 . . O
  O5  -.2987(2)  .16654(10)  .18000(19)  .0116(4) Uani d . 1 . . O
  O6  .0000  .15381(13)  .2500  .0072(5) Uani d S 1 . . O
  N1  .0852(3)  .36775(15)  .0096(2)  .0154(5) Uani d . 1 . . N
  H2  .1367  .3211  .0438  .019 Uiso calc R 1 . . H
  H3  .1475  .3987  -.0352  .019 Uiso calc R 1 . . H
  H4  -.0044  .3547  -.0544  .019 Uiso calc R 1 . . H
  C1  .0448(4)  .41581(17)  .1339(3)  .0192(6) Uani d . 1 . . C
  H5  -.0438  .4532  .0959  .023 Uiso calc R 1 . . H
  H6  .1360  .4499  .1784  .023 Uiso calc R 1 . . H
  C2  .0000  .3607(2)  .2500  .0166(7) Uani d S 1 . . C
  H7  -.0896  .3252  .2068  .020 Uiso calc PR  .50 . . H
  H8  .0896  .3252  .2932  .020 Uiso calc PR  .50 . . 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
  Ga1  .0049(2)  .0041(2)  .0037(2)  -.00099(13)  .00279(15)  -.00090(14)
  P1  .0062(4)  .0026(3)  .0046(4)  .000  .0015(3)  .000
  P2  .0043(3)  .0040(3)  .0043(3)  .00169(19)  .0015(2)  .0002(2)
  O1  .0160(9)  .0075(8)  .0108(8)  .0004(6)  .0070(7)  .0043(7)
  O2  .0107(8)  .0076(8)  .0126(8)  -.0044(6)  -.0003(7)  -.0004(7)
  O3  .0081(8)  .0074(8)  .0083(8)  -.0019(6)  .0048(6)  -.0032(6)
  O4  .0079(8)  .0109(8)  .0057(8)  -.0032(6)  .0037(6)  -.0032(7)
  O5  .0101(8)  .0098(8)  .0133(9)  .0074(6)  -.0009(7)  -.0007(7)
  O6  .0071(11)  .0022(10)  .0120(12)  .000  .0015(9)  .000
  N1  .0122(10)  .0241(11)  .0109(11)  .0013(9)  .0048(9)  .0028(9)
  C1  .0274(14)  .0155(12)  .0175(14)  -.0050(10)  .0109(12)  -.0018(11)
  C2  .0238(19)  .0135(16)  .0164(18)  .000  .0130(16)  .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
  Ga1 O3 5 1.949(2) no
  Ga1 O3 . 1.949(2) yes
  Ga1 O1 5 1.976(2) no
  Ga1 O1 . 1.976(2) yes
  Ga1 O4 . 1.977(2) yes
  Ga1 O4 5 1.977(2) no
  P1 O1 2_554 1.497(2) no
  P1 O1 . 1.497(2) yes
  P1 O2 . 1.580(2) yes
  P1 O2 2_554 1.580(2) no
  P2 O5 . 1.505(2) yes
  P2 O3 . 1.518(2) yes
  P2 O4 2 1.530(2) yes
  P2 O6 . 1.6150(10)
  yes
  O4 P2 2 1.530(2) no
  O6 P2 2 1.6150(10)
  no
  O2 H1 .  .97(2) no
  N1 C1 . 1.485(3) yes
  N1 H2 .  .890 ?
  N1 H3 .  .890 ?
  N1 H4 .  .890 ?
  C1 C2 . 1.502(3) yes
  C1 H5 .  .970 ?
  C1 H6 .  .970 ?
  C2 C1 2 1.502(3) no
  C2 H7 .  .970 ?
  C2 H8 .  .970 ?
_cod_database_code 2200935