#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/25/4062588.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_4062588
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0343059
_journal_year                    2004
_chemical_formula_sum            'C9 H16 N3 O2 P'
_chemical_formula_weight         229.22
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 99.59(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.191(7)
_cell_length_b                   10.431(12)
_cell_length_c                   8.407(10)
_cell_measurement_temperature    110(2)
_cell_volume                     535.3(11)
_diffrn_ambient_temperature      110(2)
_exptl_crystal_density_diffrn    1.422
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4062588
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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 0.9359(7) 0.3542(4) 0.8350(6) 0.0629(16) Uani 1 1 d . . .
N1 N 0.5240(15) 0.4485(12) 0.8318(15) 0.035(3) Uani 1 1 d . . .
N2 N 0.8137(14) 0.6095(10) 0.8639(12) 0.024(2) Uani 1 1 d U . .
N3 N 0.6582(15) 0.4603(9) 0.5769(13) 0.022(2) Uani 1 1 d . . .
O1 O 1.0413(14) 0.7425(9) 0.7500(11) 0.037(3) Uani 1 1 d . . .
O2 O 0.4992(15) 0.6209(9) 0.4183(12) 0.049(3) Uani 1 1 d . . .
C1 C 0.994(2) 0.5115(14) 0.897(2) 0.045(4) Uani 1 1 d . . .
H1A H 1.0472 0.5103 1.0143 0.054 Uiso 1 1 calc R . .
H1B H 1.1166 0.5417 0.8444 0.054 Uiso 1 1 calc R . .
C2 C 0.836(2) 0.3677(13) 0.6338(15) 0.035(4) Uani 1 1 d . . .
H2A H 0.9612 0.3893 0.5790 0.042 Uiso 1 1 calc R . .
H2B H 0.7838 0.2818 0.5948 0.042 Uiso 1 1 calc R . .
C3 C 0.6770(19) 0.3418(14) 0.8889(17) 0.041(4) Uani 1 1 d . . .
H3A H 0.6096 0.2602 0.8453 0.049 Uiso 1 1 calc R . .
H3B H 0.6943 0.3372 1.0080 0.049 Uiso 1 1 calc R . .
C4 C 0.6069(19) 0.5686(14) 0.8993(16) 0.036(4) Uani 1 1 d . . .
H4A H 0.4975 0.6358 0.8611 0.044 Uiso 1 1 calc R . .
H4B H 0.6184 0.5633 1.0179 0.044 Uiso 1 1 calc R . .
C5 C 0.4661(17) 0.4427(15) 0.6645(18) 0.033(4) Uani 1 1 d . . .
H5A H 0.3559 0.5099 0.6287 0.040 Uiso 1 1 calc R . .
H5B H 0.3971 0.3586 0.6344 0.040 Uiso 1 1 calc R . .
C6 C 0.862(2) 0.7188(14) 0.7858(18) 0.039(4) Uani 1 1 d . . .
C7 C 0.661(2) 0.5476(12) 0.4542(19) 0.036(4) Uani 1 1 d . . .
C8 C 0.680(2) 0.8190(14) 0.768(2) 0.053(5) Uani 1 1 d . . .
H8A H 0.5427 0.7806 0.7138 0.079 Uiso 1 1 calc R . .
H8B H 0.7193 0.8912 0.7040 0.079 Uiso 1 1 calc R . .
H8C H 0.6609 0.8496 0.8751 0.079 Uiso 1 1 calc R . .
C9 C 0.8592(19) 0.5583(15) 0.3774(18) 0.044(4) Uani 1 1 d . . .
H9A H 0.9875 0.5741 0.4604 0.065 Uiso 1 1 calc R . .
H9B H 0.8410 0.6294 0.3002 0.065 Uiso 1 1 calc R . .
H9C H 0.8800 0.4783 0.3207 0.065 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 C2 1.707(14) . ?
P1 C1 1.739(15) . ?
P1 C3 1.742(14) . ?
N1 C5 1.394(18) . ?
N1 C4 1.434(18) . ?
N1 C3 1.488(17) . ?
N2 C6 1.373(18) . ?
N2 C4 1.427(16) . ?
N2 C1 1.504(17) . ?
N3 C7 1.378(18) . ?
N3 C2 1.483(16) . ?
N3 C5 1.511(15) . ?
O1 C6 1.225(15) . ?
O2 C7 1.257(14) . ?
C6 C8 1.525(19) . ?
C7 C9 1.482(19) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 10580342
