#------------------------------------------------------------------------------
#$Date: 2008-02-08 21:20:27 +0200 (Fri, 08 Feb 2008) $
#$Revision: 105 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/4000536.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_4000536
_journal_name_full   'Chemistry of Materials'
_journal_year       2005
_chemical_formula_sum
 'C8 H24 Ga2 N4 O22 P4 V2'
_chemical_formula_weight          893.51
## loop_
##  'C'  'C'   0.0033   0.0016
##  'H'  'H'   0.0000   0.0000
##  'N'  'N'   0.0061   0.0033
##  'O'  'O'   0.0106   0.0060
##  'P'  'P'   0.1023   0.0942
##  'V'  'V'   0.3005   0.5294
##  'Ga'  'Ga'   0.2307   1.6083
_symmetry_cell_setting            Orthorhombic
_symmetry_space_group_name_H-M    Pbca
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                    15.8224(7)
_cell_length_b                    9.0385(4)
_cell_length_c                    17.4504(8)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      2495.59(19)
_cell_formula_units_Z             4
_cell_measurement_temperature     293(2)
_exptl_crystal_density_meas       'not measured'
_exptl_crystal_density_diffrn     2.378
_diffrn_ambient_temperature       293(2)
# 'calc w=1/[\s^2^(Fo^2^)+(0.0543P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_symmetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Ga1 Ga 0.130596(19) 0.43061(3) 0.490858(19) 0.01752(10) Uani 1 1 d . . .
V1 V 0.38370(3) 0.37729(5) 0.60194(3) 0.01367(11) Uani 1 1 d . . .
P1 P 0.02082(5) 0.55143(8) 0.61986(4) 0.01828(16) Uani 1 1 d . . .
P2 P 0.27153(4) 0.66020(8) 0.53518(4) 0.01680(16) Uani 1 1 d . . .
O1 O 0.07571(15) 0.4290(3) 0.58225(14) 0.0312(5) Uani 1 1 d . . .
O2 O 0.02645(15) 0.5321(3) 0.70551(13) 0.0359(6) Uani 1 1 d . . .
O3 O -0.07173(13) 0.5201(3) 0.59495(13) 0.0276(5) Uani 1 1 d . . .
O4 O 0.04675(15) 0.6996(3) 0.58795(15) 0.0361(6) Uani 1 1 d . . .
O5 O 0.21686(14) 0.5625(2) 0.48325(12) 0.0244(5) Uani 1 1 d . . .
O6 O 0.33097(14) 0.7417(2) 0.47863(12) 0.0250(5) Uani 1 1 d . . .
O7 O 0.32328(14) 0.5698(2) 0.59141(13) 0.0254(5) Uani 1 1 d . . .
O8 O 0.22066(13) 0.7734(2) 0.57951(13) 0.0275(5) Uani 1 1 d . . .
O9 O 0.40995(14) 0.3988(2) 0.47887(12) 0.0247(5) Uani 1 1 d . . .
O10 O 0.49380(13) 0.5030(2) 0.59963(12) 0.0240(5) Uani 1 1 d . . .
O11 O 0.38185(15) 0.3807(3) 0.69676(14) 0.0334(5) Uani 1 1 d . . .
N1 N 0.3984(2) 0.7264(4) 0.71999(18) 0.0394(7) Uani 1 1 d . . .
N2 N 0.1178(2) 0.6962(4) 0.8182(2) 0.0474(9) Uani 1 1 d . . .
C1 C 0.47566(17) 0.4697(3) 0.46539(16) 0.0192(6) Uani 1 1 d . . .
C2 C 0.3234(3) 0.7593(5) 0.7698(2) 0.0532(11) Uani 1 1 d . . .
C3 C 0.2670(3) 0.6312(6) 0.7783(3) 0.0595(13) Uani 1 1 d . . .
C4 C 0.2012(3) 0.6490(7) 0.8422(3) 0.0658(15) Uani 1 1 d . . .
HN1A H 0.3745 0.6670 0.6780 0.050 Uiso 1 1 d . . .
HN1B H 0.4222 0.8104 0.7130 0.050 Uiso 1 1 d . . .
HN1C H 0.4326 0.6562 0.7485 0.050 Uiso 1 1 d . . .
HN2A H 0.1163 0.7859 0.7890 0.050 Uiso 1 1 d . . .
HN2B H 0.0858 0.7145 0.8659 0.050 Uiso 1 1 d . . .
HN2C H 0.0948 0.6231 0.7793 0.050 Uiso 1 1 d . . .
HC2A H 0.3527 0.7929 0.8191 0.050 Uiso 1 1 d . . .
HC2B H 0.2849 0.8365 0.7456 0.050 Uiso 1 1 d . . .
HC3A H 0.2393 0.6081 0.7288 0.050 Uiso 1 1 d . . .
HC3B H 0.3081 0.5359 0.8067 0.050 Uiso 1 1 d . . .
HC4A H 0.1960 0.5554 0.8696 0.060 Uiso 1 1 d . . .
HC4B H 0.2227 0.7192 0.8798 0.060 Uiso 1 1 d . . .