#------------------------------------------------------------------------------
#$Date: 2014-07-23 12:49:31 +0300 (Wed, 23 Jul 2014) $
#$Revision: 120677 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/05/4000533.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_4000533
_journal_name_full   'Chemistry of Materials'
_journal_year       2005
_chemical_formula_sum
 'C7 H24 F2 Ga4 Mn N2 O25 P4'
_chemical_formula_weight          1031.98
##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            triclinic
_symmetry_space_group_name_H-M    P-1
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, -z'
_cell_length_a                    8.1452(8)
_cell_length_b                    8.9029(9)
_cell_length_c                    10.4452(10)
_cell_angle_alpha                 111.437(2)
_cell_angle_beta                  103.734(2)
_cell_angle_gamma                 102.096(2)
_cell_volume                      647.06(11)
_cell_formula_units_Z             1
_cell_measurement_temperature     293(2)
_exptl_crystal_density_meas       'not measured'
_exptl_crystal_density_diffrn     2.648
_diffrn_ambient_temperature       293(2)
## 'calc w=1/[\s^2^(Fo^2^)+(0.0984P)^2^+3.1403P] 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 0.23199(7) 0.94593(6) 0.94719(6) 0.01224(19) Uani 1 1 d . . .
Ga2 Ga 0.31196(7) 1.49083(6) 1.14081(6) 0.01134(19) Uani 1 1 d . . .
Mn1 Mn 0.5000 1.5000 1.5000 0.0158(3) Uani 1 2 d S . .
P1 P 0.16393(16) 1.18126(16) 1.21716(14) 0.0128(3) Uani 1 1 d . . .
P2 P 0.53704(16) 1.25796(15) 0.99019(14) 0.0113(3) Uani 1 1 d . . .
O1 O 0.2335(5) 1.0403(5) 1.1334(5) 0.0202(8) Uani 1 1 d . . .
O2 O -0.0314(5) 1.0924(5) 1.1991(5) 0.0168(7) Uani 1 1 d . . .
O3 O 0.1535(5) 1.3028(5) 1.1465(5) 0.0191(8) Uani 1 1 d . . .
O4 O 0.2772(5) 1.2648(5) 1.3774(5) 0.0222(8) Uani 1 1 d . . .
O5 O 0.4811(5) 1.3746(5) 1.1055(4) 0.0206(8) Uani 1 1 d . . .
O6 O 0.4017(5) 1.0764(5) 0.9097(4) 0.0158(7) Uani 1 1 d . . .
O7 O 0.7166(5) 1.2512(5) 1.0747(5) 0.0181(8) Uani 1 1 d . . .
O8 O 0.5541(6) 1.3153(5) 0.8730(4) 0.0222(8) Uani 1 1 d . . .
O9 O 0.1441(5) 1.3974(5) 0.9326(4) 0.0159(7) Uani 1 1 d . . .
O10 O 0.1317(5) 1.6135(5) 1.1844(4) 0.0188(8) Uani 1 1 d . . .
O11 O 0.3387(7) 1.6252(7) 1.6173(5) 0.0327(10) Uani 1 1 d . . .
F1 F 0.4332(4) 1.5952(4) 1.3439(3) 0.0168(6) Uani 1 1 d . . .
C1 C -0.0038(7) 1.5621(6) 1.0729(6) 0.0155(10) Uani 1 1 d . . .
N1 N 0.775(5) 1.967(5) 1.465(4) 0.270(16) Uiso 1 1 d . . .
C2 C 0.973(4) 2.155(4) 1.557(3) 0.158(9) Uiso 1 1 d . . .
C3 C 1.150(4) 2.165(4) 1.633(3) 0.165(10) Uiso 1 1 d . . .
C4 C 0.499(3) 2.013(3) 1.392(3) 0.127(7) Uiso 1 1 d . . .
OW1 O -0.002(3) 1.480(3) 1.590(2) 0.192(7) Uiso 1 1 d . . .
_cod_database_code 4000533
_journal_paper_doi 10.1021/cm049411v