#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2012795.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_2012795
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  m379
_journal_page_last  m381
_publ_section_title
;
GaFPO~3~(C~6~H~5~) : a new fluorinated gallium phenylphosphonate with a layered
network
;
loop_
_publ_author_name
  'Loiseau, Thierry'
  'Neeraj, Sharma'
  'Cheetham, Anthony K.'
_chemical_formula_sum  'C6 H5 F Ga O3 P'
_chemical_formula_structural  'Ga F P O3 C6 H5'
_chemical_formula_iupac  'Ga F P O3 (C6 H5)'
_chemical_formula_weight  244.79
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
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  29.7810(4)
_cell_length_b  5.42200(10)
_cell_length_c  9.8768(2)
_cell_angle_alpha  90.00
_cell_angle_beta  96.6180(10)
_cell_angle_gamma  90.00
_cell_volume  1584.21(5)
_cell_formula_units_Z  8
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  2.053
_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_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  Ga1 0.5000 0.16390(9) 0.7500 0.0147(2) Uani d S 1 . Ga
  Ga2 0.5000 0.5000 1.0000 0.0137(2) Uani d S 1 . Ga
  P 0.44071(3) 0.69303(15) 0.73275(8) 0.0130(2) Uani d . 1 . P
  F 0.47404(8) 0.2134(4) 0.9123(2) 0.0285(5) Uani d . 1 . F
  O1 0.45382(9) 0.6894(4) 0.8862(2) 0.0177(5) Uani d . 1 . O
  O2 0.54616(9) -0.0613(5) 0.8272(2) 0.0181(5) Uani d . 1 . O
  O3 0.46236(8) 0.4778(4) 0.6588(2) 0.0146(5) Uani d . 1 . O
  C1 0.38100(13) 0.6551(7) 0.6980(4) 0.0223(7) Uani d . 1 . C
  C4 0.2886(2) 0.5895(15) 0.6458(7) 0.064(2) Uani d . 1 . C
  H4 0.2578 0.5626 0.6283 0.076 Uiso d . 1 . H
  C2 0.3525(4) 0.856(2) 0.6822(11) 0.045(2) Uiso d P 0.50 . C
  H2 0.3644 1.014 0.6891 0.054 Uiso calc PR 0.50 . H
  C3 0.3063(5) 0.822(2) 0.6562(14) 0.062(3) Uiso d P 0.50 . C
  H3 0.2872 0.959 0.6457 0.074 Uiso calc PR 0.50 . H
  C5 0.3157(4) 0.393(2) 0.6608(12) 0.050(3) Uiso d P 0.50 . C
  H5 0.3032 0.236 0.6539 0.059 Uiso calc PR 0.50 . H
  C6 0.3618(2) 0.4205(10) 0.6864(6) 0.037(2) Uiso d P 0.50 . C
  H6 0.3803 0.2818 0.6960 0.044 Uiso calc PR 0.50 . H
  C21 0.3576(2) 0.6661(10) 0.8047(6) 0.051(3) Uiso d PR 0.50 . C
  H21 0.3717 0.6950 0.8923 0.062 Uiso calc PR 0.50 . H
  C31 0.3055(2) 0.6283(10) 0.7755(6) 0.067(4) Uiso d PR 0.50 . C
  H31 0.2870 0.6326 0.8452 0.080 Uiso calc PR 0.50 . H
  C51 0.3145(2) 0.5693(10) 0.5437(6) 0.071(4) Uiso d PR 0.50 . C
  H51 0.3017 0.5297 0.4561 0.085 Uiso calc PR 0.50 . H
  C61 0.3605(2) 0.6083(10) 0.5707(6) 0.049(3) Uiso d PR 0.50 . C
  H61 0.3781 0.6023 0.4989 0.059 Uiso calc PR 0.50 . 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 0.0244(3) 0.0120(3) 0.0082(2) 0.000 0.0040(2) 0.000
  Ga2 0.0218(3) 0.0109(3) 0.0086(3) 0.0004(2) 0.0018(2) -0.0010(2)
  P 0.0177(4) 0.0119(4) 0.0095(4) 0.0006(3) 0.0023(3) -0.0002(3)
  F 0.0389(14) 0.0251(12) 0.0221(12) -0.0022(10) 0.0067(10) -0.0017(9)
  O1 0.0241(12) 0.0175(12) 0.0115(11) 0.0044(10) 0.0025(9) 0.0009(9)
  O2 0.0274(13) 0.0135(11) 0.0129(11) 0.0014(10) -0.0005(10) -0.0005(9)
  O3 0.0208(12) 0.0129(11) 0.0105(11) 0.0000(9) 0.0036(9) -0.0014(8)
  C1 0.020(2) 0.025(2) 0.022(2) -0.0001(15) 0.0018(14) 0.0006(14)
  C4 0.024(2) 0.102(5) 0.063(4) -0.005(3) -0.002(2) 0.004(4)
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 F . 1.877(2) yes
  Ga1 F 2_656 1.878(2) ?
  Ga1 O2 2_656 1.929(3) yes
  Ga1 O2 . 1.929(2) ?
  Ga1 O3 . 2.175(2) yes
  Ga1 O3 2_656 2.175(2) ?
  Ga2 F . 1.900(2) yes
  Ga2 F 5_667 1.900(2) ?
  Ga2 O1 5_667 1.963(2) yes
  Ga2 O1 . 1.963(2) ?
  Ga2 O3 6_566 2.034(2) yes
  Ga2 O3 2_656 2.034(2) ?
  P O1 . 1.521(2) yes
  P O2 2_666 1.527(3) yes
  P O3 . 1.556(2) yes
  P C1 . 1.784(4) yes
  O2 P 2_646 1.527(3) ?
  O3 Ga2 2_656 2.034(2) ?
  C1 C21 . 1.329(7) ?
  C1 C61 . 1.357(7) ?
  C1 C2 . 1.377(11) yes
  C1 C6 . 1.394(7) yes
  C4 C31 . 1.338(8) ?
  C4 C5 . 1.334(13) yes
  C4 C51 . 1.344(8) ?
  C4 C3 . 1.368(15) yes
  C4 H4 . 0.93 ?
  C2 C3 . 1.38(2) yes
  C2 H2 . 0.93 ?
  C3 H3 . 0.93 ?
  C5 C6 . 1.377(13) yes
  C5 H5 . 0.93 ?
  C6 H6 . 0.93 ?
  C21 C31 . 1.559(10) yes
  C21 H21 . 0.93 ?
  C31 H31 . 0.93 ?
  C51 C61 . 1.381(10) yes
  C51 H51 . 0.93 ?
  C61 H61 . 0.93 ?