#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/4000534.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_4000534
_journal_name_full   'Chemistry of Materials'
_journal_year       2005
_chemical_formula_sum
 'C5.50 H25.50 F2 Ga4 Mn N1.50 O27 P4'
_chemical_formula_weight          1040.47
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
 'Mn'  'Mn'   0.3368   0.7283
 'Ga'  'Ga'   0.2307   1.6083
 'F'  'F'   0.0171   0.0103
_symmetry_cell_setting            Monoclinic
_symmetry_space_group_name_H-M    C2/c
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                    18.9522(12)
_cell_length_b                    15.9644(10)
_cell_length_c                    9.0028(6)
_cell_angle_alpha                 90.00
_cell_angle_beta                  97.9270(10)
_cell_angle_gamma                 90.00
_cell_volume                      2697.9(3)
_cell_formula_units_Z             4
_cell_measurement_temperature     294(2)
_exptl_crystal_density_meas       'not measured'
_exptl_crystal_density_diffrn     2.562
_diffrn_ambient_temperature       294(2)
 'calc w=1/[\s^2^(Fo^2^)+(0.0999P)^2^+38.0920P] 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 0.26314(3) 0.11881(4) 0.07759(6) 0.01130(19) Uani 1 1 d . . .
Ga2 Ga 0.17235(3) 0.13109(3) 0.60289(6) 0.00905(19) Uani 1 1 d . . .
Mn1 Mn 0.0000 0.12520(7) 0.7500 0.0118(3) Uani 1 2 d S . .
P1 P 0.14485(7) 0.22424(8) 0.90789(14) 0.0107(3) Uani 1 1 d . . .
P2 P 0.22351(7) 0.02195(8) 0.33943(14) 0.0100(3) Uani 1 1 d . . .
F1 F 0.07292(17) 0.1262(2) 0.5898(3) 0.0125(6) Uani 1 1 d . . .
O1 O 0.0651(2) 0.2125(3) 0.8823(5) 0.0233(10) Uani 1 1 d . . .
O2 O 0.1604(2) 0.3172(2) 0.9508(4) 0.0161(8) Uani 1 1 d . . .
O3 O 0.1756(2) 0.1693(3) 1.0435(5) 0.0199(9) Uani 1 1 d . . .
O4 O 0.1834(2) 0.2031(3) 0.7752(4) 0.0145(8) Uani 1 1 d . . .
O5 O 0.2734(2) -0.0301(2) 0.4534(4) 0.0138(8) Uani 1 1 d . . .
O6 O 0.2729(2) 0.0852(2) 0.2737(4) 0.0125(7) Uani 1 1 d . . .
O7 O 0.1678(2) 0.0681(2) 0.4167(4) 0.0120(7) Uani 1 1 d . . .
O8 O 0.1843(2) -0.0297(2) 0.2134(4) 0.0132(7) Uani 1 1 d . . .
O9 O 0.2761(2) 0.1568(2) 0.5958(4) 0.0106(7) Uani 1 1 d . . .
O10 O 0.1580(2) 0.2368(2) 0.4747(4) 0.0130(7) Uani 1 1 d . . .
O11 O 0.0501(6) 0.0317(7) 0.9175(14) 0.075(5) Uani 0.81(3) 1 d P . .
O11' O 0.0320(17) 0.001(2) 0.846(4) 0.075(5) Uani 0.19 1 d P . .
C1 C 0.2844(3) 0.2264(3) 0.5351(5) 0.0096(9) Uani 1 1 d . . .
C3 C 0.5000 0.3018(12) 0.7500 0.073(5) Uiso 1 2 d S . .
C2 C 0.5493(8) 0.3643(8) 0.6946(17) 0.073(3) Uiso 1 1 d . . .