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#------------------------------------------------------------------------------
#$Date: 2015-07-23 06:54:04 +0300 (Thu, 23 Jul 2015) $
#$Revision: 3607 $
#$URL: svn://www.crystallography.net/cod-tools/tests/inputs/2000080-molecule.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_2000080
_chemical_formula_sum 'C6 H17 N2 O8 P1'
_journal_volume 44
_journal_year 1988
_journal_page_first 1968
_journal_name_full 'Acta Crystallogr.,Sect.C:Cryst.Struct.Commun.'
loop_
_publ_author_name
"M.T.Averbuch-Pouchot"
"A.Durif"
"J.C.Guitel"
_cell_volume 1184.018
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.549
_diffrn_ambient_temperature ?
_refine_ls_R_factor_gt 0.032
_refine_ls_wR_factor_gt 0.032
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,z
3 -x,y,1/2-z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 -1/2-x,-1/2-y,-z
7 x,-y,-1/2+z
8 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 14.442(7)
_cell_length_b 10.352(6)
_cell_length_c 9.062(4)
_cell_angle_alpha 90
_cell_angle_beta 119.08(4)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
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 0.00000 0.41984(5) 0.75000
O1 O -0.0926(1) 0.3417(1) 0.6202(2)
O2 O 0.0376(1) 0.5051(2) 0.6553(2)
O3 O 0.69201(8) 0.3803(1) 0.6997(1)
O4 O 0.63850(9) 0.3881(1) 0.4234(1)
N1 N 0.7675(1) 0.6178(1) 0.7565(1)
C1 C 0.6761(1) 0.4367(1) 0.5708(2)
C2 C 0.5987(2) 0.6589(2) 0.5017(2)
C3 C 0.6993(1) 0.5806(1) 0.5782(1)
H1 H -0.107(2) 0.244(3) 0.597(3)
H2? H 0.494(4) 0.002(5) 0.442(5)
H3 H 0.784(1) 0.704(2) 0.772(2)
H4 H 0.728(2) 0.602(2) 0.814(3)
H5 H 0.832(2) 0.577(2) 0.805(3)
H6 H 0.736(2) 0.595(2) 0.516(2)
H7 H 0.557(2) 0.632(2) 0.561(3)
H8 H 0.557(2) 0.626(3) 0.409(4)
H9 H 0.609(2) 0.745(2) 0.504(3)
O1B* O 0.0926(1) 0.3417(1) 0.8798(2)
O2B* O -0.0376(1) 0.5051(2) 0.8447(2)
H1B* H 0.107(2) 0.244(3) 0.903(3)
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