#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$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            'C5.5 H25.5 F2 Ga4 Mn N1.5 O27 P4'
_[local]_cod_chemical_formula_sum_orig '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
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_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 . . .