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#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013793.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_2013793
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2004
_journal_volume  60
_journal_page_first  i30
_journal_page_last  i32
_publ_section_title
;
A novel gallium arsenate organically templated by 1,3-diaminopropane
with a ULM-3-type open framework:
Ga~3~(AsO~4~)~3~(OH)F.C~3~H~12~N~2~.H~2~O
;
loop_
_publ_author_name
  'Loiseau, Thierry'
  'Ferey, Gerard'
_chemical_formula_moiety  'H1 As3 F Ga3 O12, C3 H12 N2, H2 O'
_chemical_formula_sum  'C3 H15 As3 F Ga3 N2 O14'
_chemical_formula_iupac  'Ga3 (As O4)3 (O H) F, C3 H12 N2, H2 O'
_chemical_formula_weight  756.09
_symmetry_cell_setting  Orthorhombic
_symmetry_space_group_name_H-M  'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  '-x, y+1/2, -z+1/2'
  'x+1/2, -y+1/2, -z'
  '-x, -y, -z'
  'x-1/2, y, -z-1/2'
  'x, -y-1/2, z-1/2'
  '-x-1/2, y-1/2, z'
_cell_length_a  16.15220(10)
_cell_length_b  10.49280(10)
_cell_length_c  18.9161(3)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  3205.93(6)
_cell_formula_units_Z  8
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  3.133
_diffrn_ambient_temperature  293(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_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  As1 0.18723(3) 0.85176(4) 0.16795(2) 0.00761(12) Uani d . 1 . . As
  As2 -0.06130(3) 0.61635(4) 0.18501(2) 0.00794(12) Uani d . 1 . . As
  As3 0.01863(3) 0.63599(4) 0.42473(2) 0.00739(12) Uani d . 1 . . As
  Ga1 -0.14935(3) 0.66191(5) 0.32886(2) 0.00832(12) Uani d . 1 . . Ga
  Ga2 0.04309(3) 0.81296(5) 0.28219(2) 0.00819(12) Uani d . 1 . . Ga
  Ga3 0.00337(3) 0.84748(4) 0.09632(2) 0.00825(12) Uani d . 1 . . Ga
  F1 0.92709(17) 0.8115(3) 0.31679(14) 0.0156(6) Uani d . 1 . . F
  O13 0.0040(2) 0.9055(3) 0.19795(15) 0.0122(7) Uani d . 1 . . O
  O1 0.0234(2) 0.6506(3) 0.23262(17) 0.0113(7) Uani d . 1 . . O
  O2 0.0557(2) 0.9639(3) 0.34252(16) 0.0124(7) Uani d . 1 . . O
  O3 0.0202(2) 0.7815(3) -0.00019(15) 0.0136(7) Uani d . 1 . . O
  O4 -0.0803(2) 0.6077(3) 0.40012(17) 0.0165(7) Uani d . 1 . . O
  O5 0.1159(2) 0.8068(3) 0.10730(16) 0.0130(7) Uani d . 1 . . O
  O6 -0.0694(2) 0.7093(3) 0.11244(16) 0.0131(7) Uani d . 1 . . O
  O7 0.0589(2) 0.4875(3) 0.43418(16) 0.0113(7) Uani d . 1 . . O
  O8 -0.1498(2) 0.6392(3) 0.23149(17) 0.0141(7) Uani d . 1 . . O
  O9 0.2160(2) 1.0053(3) 0.15949(17) 0.0133(7) Uani d . 1 . . O
  O10 0.1594(2) 0.8145(3) 0.25098(16) 0.0127(7) Uani d . 1 . . O
  O11 0.0780(2) 0.7126(3) 0.36451(16) 0.0109(7) Uani d . 1 . . O
  O12 0.2697(2) 0.7693(3) 0.13879(17) 0.0139(7) Uani d . 1 . . O
  OW 0.1919(4) 0.9759(5) -0.1885(3) 0.0664(18) Uani d . 1 . . O
  N1 0.3743(3) 1.0299(4) 0.0906(2) 0.0264(11) Uani d . 1 . . N
  H1A 0.3777 1.1145 0.0918 0.040 Uiso calc R 1 . . H
  H1B 0.4180 0.9963 0.1123 0.040 Uiso calc R 1 . . H
  H1C 0.3282 1.0049 0.1123 0.040 Uiso calc R 1 . . H
  N2 0.2461(4) 0.6664(5) -0.1049(3) 0.0438(15) Uani d . 1 . . N
  H2A 0.1947 0.6832 -0.1189 0.066 Uiso calc R 1 . . H
  H2B 0.2663 0.6020 -0.1302 0.066 Uiso calc R 1 . . H
  H2C 0.2776 0.7351 -0.1111 0.066 Uiso calc R 1 . . H
  C1 0.2544(5) 1.1316(7) -0.0300(3) 0.0452(19) Uani d . 1 . . C
  H1D 0.1985 1.1386 -0.0116 0.054 Uiso calc R 1 . . H
  H1E 0.2888 1.1917 -0.0044 0.054 Uiso calc R 1 . . H
  C2 0.2862(5) 0.9974(6) -0.0164(4) 0.0436(18) Uani d . 1 . . C
  H2D 0.2858 0.9515 -0.0609 0.052 Uiso calc R 1 . . H
  H2E 0.2474 0.9549 0.0149 0.052 Uiso calc R 1 . . H
  C3 0.3725(5) 0.9862(6) 0.0156(3) 0.0408(17) Uani d . 1 . . C
  H3A 0.3905 0.8981 0.0134 0.049 Uiso calc R 1 . . H
  H3B 0.4110 1.0370 -0.0119 0.049 Uiso calc R 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
  As1 0.0061(2) 0.0118(2) 0.0050(2) 0.00032(16) 0.00033(17) 0.00001(16)
  As2 0.0097(2) 0.0106(2) 0.0035(2) -0.00063(16) 0.00048(17) 0.00034(16)
  As3 0.0087(2) 0.0108(2) 0.0027(2) -0.00068(16) -0.00071(17) 0.00094(16)
  Ga1 0.0069(3) 0.0126(3) 0.0055(2) 0.00074(18) 0.00024(19) -0.00040(18)
  Ga2 0.0088(3) 0.0119(2) 0.0039(2) -0.00069(18) 0.00047(19) 0.00084(18)
  Ga3 0.0088(3) 0.0115(2) 0.0044(2) 0.00046(18) -0.00045(19) 0.00122(17)
  F1 0.0108(14) 0.0179(14) 0.0179(14) -0.0028(11) 0.0036(12) -0.0001(11)
  O13 0.0163(19) 0.0171(17) 0.0032(14) 0.0023(13) -0.0023(13) -0.0001(12)
  O1 0.0091(17) 0.0148(16) 0.0100(15) -0.0009(12) -0.0037(13) -0.0024(12)
  O2 0.0186(19) 0.0093(15) 0.0094(15) -0.0030(13) -0.0031(14) 0.0002(12)
  O3 0.022(2) 0.0143(17) 0.0042(14) 0.0016(13) 0.0026(14) -0.0012(12)
  O4 0.0097(18) 0.0227(18) 0.0173(17) -0.0049(13) -0.0056(15) 0.0086(14)
  O5 0.0069(17) 0.0234(18) 0.0088(15) 0.0007(13) -0.0020(13) -0.0055(13)
  O6 0.0195(18) 0.0155(17) 0.0045(14) -0.0055(13) -0.0021(14) 0.0052(12)
  O7 0.0121(18) 0.0120(16) 0.0099(15) -0.0007(12) -0.0030(13) 0.0014(12)
  O8 0.0075(18) 0.0251(19) 0.0097(15) -0.0012(13) 0.0031(13) -0.0035(13)
  O9 0.0105(17) 0.0128(16) 0.0165(16) 0.0010(13) 0.0007(14) 0.0004(13)
  O10 0.0086(17) 0.0219(18) 0.0078(14) -0.0016(13) -0.0009(13) 0.0021(13)
  O11 0.0097(17) 0.0162(17) 0.0070(14) -0.0025(12) 0.0015(13) 0.0033(12)
  O12 0.0131(19) 0.0175(17) 0.0110(15) 0.0052(13) -0.0010(14) 0.0007(13)
  OW 0.064(4) 0.063(4) 0.072(4) -0.035(3) 0.048(3) -0.038(3)
  N1 0.024(3) 0.024(2) 0.031(3) -0.0043(19) -0.005(2) -0.003(2)
  N2 0.062(4) 0.037(3) 0.033(3) -0.004(3) 0.000(3) 0.000(2)
  C1 0.057(5) 0.051(4) 0.027(3) 0.002(4) -0.003(3) -0.010(3)
  C2 0.065(5) 0.041(4) 0.025(3) -0.009(3) -0.012(3) 0.001(3)
  C3 0.058(5) 0.037(4) 0.027(3) 0.006(3) 0.010(3) -0.010(3)
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
  As1 O10 . 1.680(3) yes
  As1 O12 . 1.681(3) yes
  As1 O9 . 1.684(3) yes
  As1 O5 . 1.694(3) yes
  As2 O1 . 1.677(3) yes
  As2 O2 3_545 1.684(3) yes
  As2 O6 . 1.689(3) yes
  As2 O8 . 1.695(3) yes
  As3 O3 7_576 1.663(3) yes
  As3 O4 . 1.691(3) yes
  As3 O11 . 1.692(3) yes
  As3 O7 . 1.698(3) yes
  Ga1 O12 6_556 1.832(3) yes
  Ga1 O4 . 1.840(3) yes
  Ga1 O8 . 1.857(3) yes
  Ga1 O9 3_545 1.977(3) yes
  Ga1 F1 1_455 2.010(3) yes
  Ga2 O11 . 1.962(3) yes
  Ga2 O2 . 1.963(3) yes
  Ga2 O13 . 1.970(3) yes
  Ga2 O10 . 1.970(3) yes
  Ga2 O1 . 1.970(3) yes
  Ga2 F1 1_455 1.985(3) yes
  Ga3 O7 3 1.872(3) yes
  Ga3 O5 . 1.878(3) yes
  Ga3 O6 . 1.892(3) yes
  Ga3 O3 . 1.971(3) yes
  Ga3 O13 . 2.017(3) yes
  F1 Ga2 1_655 1.985(3) ?
  F1 Ga1 1_655 2.010(3) ?
  O2 As2 3 1.684(3) ?
  O3 As3 7_575 1.663(3) ?
  O7 Ga3 3_545 1.872(3) ?
  O9 Ga1 3 1.977(3) ?
  O12 Ga1 6_656 1.832(3) ?
  N1 C3 . 1.490(8) yes
  N1 H1A . 0.8900 ?
  N1 H1B . 0.8900 ?
  N1 H1C . 0.8900 ?
  N2 C1 8_655 1.462(8) yes
  N2 H2A . 0.8900 ?
  N2 H2B . 0.8900 ?
  N2 H2C . 0.8900 ?
  C1 N2 8_665 1.462(8) yes
  C1 C2 . 1.521(9) yes
  C1 H1D . 0.9700 ?
  C1 H1E . 0.9700 ?
  C2 C3 . 1.525(10) yes
  C2 H2D . 0.9700 ?
  C2 H2E . 0.9700 ?
  C3 H3A . 0.9700 ?
  C3 H3B . 0.9700 ?