#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1000458.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_1000458
_chemical_name_systematic
;
Trigallium tris(phosphate(V)) difluoride - 1,3-diaminopropane - oxonium
(1/0.75/0.5)
;
_chemical_formula_structural
;
(Ga3 (P O4)3 F2) ((N H3) (C H2)3 (N H3))0.75 (H3 O)0.5
;
_chemical_formula_sum              'H10.5 F2 Ga3 N1.5 O12.5 P3'
_publ_section_title
;
Crystal structure and solid-state nuclear magnetic resonance
characterization of an oxyfluorinated three-dimensional framework
gallophosphate with ULM-4 structural type. Structural relationships
with (Ga As O4)-2
;
loop_
_publ_author_name
  'Loiseau, T'
  'Taulelle, F'
  'Ferey, G'
_journal_name_full                 'Microporous Materials'
_journal_coden_ASTM                MCMTEV
_journal_volume                    9
_journal_year                      1997
_journal_page_first                83
_journal_page_last                 93
_cell_length_a                     8.674(1)
_cell_length_b                     10.190(2)
_cell_length_c                     16.82599(300)
_cell_angle_alpha                  90
_cell_angle_beta                   94.21(2)
_cell_angle_gamma                  90
_cell_volume                       1483.2
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 1 21/n 1'
_symmetry_Int_Tables_number        14
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ga3+   3.000
  P5+    5.000
  F1-   -1.000
  O2-   -2.000
  N2-   -2.000
  C0     0.000
  H1+    1.000
  H0     0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  Ga1   Ga3+   4 e 0.2689(1) 0.8271(1) 0.2010(1) 1.  0 d
  Ga2   Ga3+   4 e 0.9248(1) 0.6608(1) 0.2317(1) 1.  0 d
  Ga3   Ga3+   4 e 0.4165(1) 0.8519(1) 0.4029(1) 1.  0 d
  P1    P5+    4 e 0.0963(2) 0.6419(2) 0.0713(1) 1.  0 d
  P2    P5+    4 e 0.6239(2) 0.8541(2) 0.2565(1) 1.  0 d
  P3    P5+    4 e 0.2215(2) 0.6252(2) 0.3370(1) 1.  0 d
  F1    F1-    4 e 0.0483(6) 0.8284(6) 0.2204(3) 1.  0 d
  F2    F1-    4 e 0.2966(7) 0.9192(5) 0.3036(3) 1.  0 d
  O1    O2-    4 e 0.2337(7) 0.7207(6) 0.1063(4) 1.  0 d
  O2    O2-    4 e 0.3480(8) 0.0033(6) 0.4499(4) 1.  0 d
  O3    O2-    4 e 0.9692(8) 0.6237(7) 0.1292(4) 1.  0 d
  O4    O2-    4 e 0.5324(8) 0.7873(6) 0.4962(4) 1.  0 d
  O5    O2-    4 e 0.5795(8) 0.8175(7) 0.3407(4) 1.  0 d
  O6    O2-    4 e 0.4902(7) 0.8342(6) 0.1920(4) 1.  0 d
  O7    O2-    4 e 0.8155(8) 0.4955(6) 0.2428(4) 1.  0 d
  O8    O2-    4 e 0.7522(8) 0.7612(7) 0.2358(4) 1.  0 d
  O9    O2-    4 e 0.2951(7) 0.6656(6) 0.2617(4) 1.  0 d
  O10   O2-    4 e 0.0433(7) 0.6388(7) 0.3268(4) 1.  0 d
  O11   O2-    4 e 0.2760(8) 0.7133(6) 0.4094(4) 1.  0 d
  O12   O2-    4 e 0.2339(8) 0.9848(6) 0.1395(4) 1.  0 d
  N1    N2-    4 e 0.999(1) 0.028(1) 0.3507(7) 1.  3 d
  C1    C0     2 b 0. 0. 0.5 1.  2 d
  C2    C0     4 e 0.970(3) 0.951(3) 0.418(2) 0.5  2 d
  C3    C0     4 e 0.965(4) 0.073(3) 0.433(2) 0.5  2 d
  O13   O2-    4 e 0.4487(10) 0.5096(8) 0.5240(5) 0.5  3 d
  N2    N2-    4 e 0.3325(20) 0.4663(17) 0.5922(10) 0.167  3 d
  C4    C0     4 e 0.3325(20) 0.4663(17) 0.5922(10) 0.25  2 d
  N3    N2-    4 e 0.1901(20) 0.4207(18) 0.5472(10) 0.167  3 d
  C5    C0     4 e 0.1901(20) 0.4207(18) 0.5472(10) 0.25  2 d
  N4    N2-    4 e 0.0631(18) 0.5348(16) 0.5245(9) 0.167  3 d
  C6    C0     4 e 0.0631(18) 0.5348(16) 0.5245(9) 0.25  2 d
  H1    H1+    4 e -1. -1. -1. 6.  0 dum
  H2    H0     4 e -1. -1. -1. 4.5  0 dum
_refine_ls_R_factor_all            0.045