#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/25/4062589.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_4062589
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0343059
_journal_year                    2004
_chemical_formula_sum            'C9 H16 N3 O3 P'
_chemical_formula_weight         245.22
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.506(10)
_cell_length_b                   11.121(13)
_cell_length_c                   23.51(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2224(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.465
_cod_original_sg_symbol_H-M      'P c a b'
_cod_database_code               4062589
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
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
P1 P 0.02495(9) 0.18601(6) 0.46557(3) 0.0214(4) Uani 1 1 d . . .
N1 N 0.1830(3) 0.1485(2) 0.37109(10) 0.0235(6) Uani 1 1 d . . .
N2 N 0.1196(3) 0.36030(19) 0.39136(9) 0.0233(6) Uani 1 1 d . . .
N3 N -0.1025(3) 0.1677(2) 0.35731(10) 0.0247(6) Uani 1 1 d . . .
O1 O -0.0787(3) 0.4934(2) 0.38706(11) 0.0446(7) Uani 1 1 d . . .
O2 O -0.1725(2) 0.21563(18) 0.26734(9) 0.0344(6) Uani 1 1 d . . .
O3 O -0.0122(2) 0.1621(2) 0.52653(9) 0.0280(6) Uani 1 1 d . . .
C1 C 0.0870(3) 0.3397(2) 0.45202(13) 0.0258(7) Uani 1 1 d . . .
H1A H 0.0052 0.3945 0.4645 0.031 Uiso 1 1 calc R . .
H1B H 0.1809 0.3567 0.4740 0.031 Uiso 1 1 calc R . .
C2 C -0.1396(3) 0.1554(3) 0.41773(12) 0.0290(7) Uani 1 1 d . . .
H2A H -0.1766 0.0742 0.4246 0.035 Uiso 1 1 calc R . .
H2B H -0.2249 0.2099 0.4269 0.035 Uiso 1 1 calc R . .
C3 C 0.1789(3) 0.1038(3) 0.43050(12) 0.0264(7) Uani 1 1 d . . .
H3A H 0.2790 0.1179 0.4491 0.032 Uiso 1 1 calc R . .
H3B H 0.1569 0.0182 0.4312 0.032 Uiso 1 1 calc R . .
C4 C 0.2311(3) 0.2737(2) 0.36644(13) 0.0252(7) Uani 1 1 d . . .
H4A H 0.2453 0.2930 0.3265 0.030 Uiso 1 1 calc R . .
H4B H 0.3321 0.2832 0.3851 0.030 Uiso 1 1 calc R . .
C5 C 0.0467(3) 0.1141(2) 0.33790(13) 0.0263(7) Uani 1 1 d . . .
H5A H 0.0367 0.0272 0.3389 0.032 Uiso 1 1 calc R . .
H5B H 0.0643 0.1373 0.2986 0.032 Uiso 1 1 calc R . .
C6 C 0.0264(3) 0.4390(3) 0.36221(14) 0.0292(8) Uani 1 1 d . . .
C7 C -0.2047(3) 0.2141(2) 0.31859(12) 0.0252(7) Uani 1 1 d . . .
C8 C 0.0561(4) 0.4584(3) 0.29999(14) 0.0363(8) Uani 1 1 d . . .
H8A H -0.0311 0.5008 0.2835 0.054 Uiso 1 1 calc R . .
H8B H 0.0680 0.3820 0.2815 0.054 Uiso 1 1 calc R . .
H8C H 0.1503 0.5048 0.2951 0.054 Uiso 1 1 calc R . .
C9 C -0.3559(3) 0.2665(3) 0.33996(13) 0.0327(7) Uani 1 1 d . . .
H9A H -0.3339 0.3366 0.3624 0.049 Uiso 1 1 calc R . .
H9B H -0.4096 0.2081 0.3629 0.049 Uiso 1 1 calc R . .
H9C H -0.4210 0.2884 0.3082 0.049 Uiso 1 1 calc R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O3 1.492(3) . ?
P1 C3 1.797(3) . ?
P1 C1 1.817(3) . ?
P1 C2 1.827(3) . ?
N1 C5 1.449(4) . ?
N1 C4 1.456(4) . ?
N1 C3 1.483(4) . ?
N2 C6 1.365(4) . ?
N2 C1 1.471(4) . ?
N2 C4 1.474(4) . ?
N3 C7 1.360(4) . ?
N3 C2 1.462(4) . ?
N3 C5 1.475(4) . ?
O1 C6 1.227(4) . ?
O2 C7 1.236(4) . ?
C6 C8 1.500(5) . ?
C7 C9 1.499(4) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 10580343
