#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2000048.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_2000048
_chemical_formula_sum 'C4 H28 Cl1 N12 O6 P1'
_journal_volume 317
_journal_year 1993
_journal_page_first 1179
_journal_name_full 'C.R.Seances Acad.Sci.,Ser.II'
loop_
_publ_author_name
"M.-T.Averbuch-Pouchot"
"A.Durif"
_cell_volume   1944.511
_refine_ls_R_factor_gt 0.045
_refine_ls_wR_factor_gt 0.045
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 21 21 21'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z
_cell_length_a 14.038(8)
_cell_length_b 13.906(8)
_cell_length_c 9.961(2)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
Cl 0.99
N 0.68
O 0.68
P 1.05
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
P1 P 0.40393(7) 0.13784(6) 0.1019(1)
O1 O 0.4469(2) 0.2374(2) 0.0733(3)
O2 O 0.3861(2) 0.0839(2) -0.0312(3)
O3 O 0.3077(2) 0.1477(2) 0.1751(3)
O4 O 0.4744(2) 0.0806(2) 0.1889(3)
Cl1 Cl 0.14907(9) 0.42118(9) 0.4003(2)
O5 O 0.7358(3) 0.7335(2) 0.0960(3)
O6 O -0.0042(2) 0.0053(3) 0.3064(3)
C1 C 0.8610(3) 0.5000(3) 0.5100(4)
C2 C 0.6997(3) 0.1362(4) 0.0049(5)
C3 C 0.4267(3) 0.8253(3) 0.1440(4)
C4 C 0.1055(3) 0.7263(3) 0.2110(4)
N1 N 0.7946(2) 0.5119(3) 0.6017(4)
N2 N 0.8492(2) 0.5371(2) 0.3878(4)
N3 N 0.9396(2) 0.4508(3) 0.5395(4)
N4 N 0.6594(3) 0.0653(3) 0.0732(5)
N5 N 0.6533(4) 0.2157(3) -0.0177(5)
N6 N 0.7877(3) 0.1241(3) -0.0406(5)
N7 N 0.3766(3) 0.8732(2) 0.0529(4)
N8 N 0.4865(3) 0.8693(3) 0.2237(4)
N9 N 0.4151(3) 0.7292(2) 0.1537(4)
N10 N 0.1526(3) 0.8063(3) 0.2299(4)
N11 N 0.0500(3) 0.6938(3) 0.3093(4)
N12 N 0.1095(4) 0.6785(3) 0.0964(4)