#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2014684.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_2014684
loop_
_publ_author_name
'  Ch\;eci\'nska,  Lilianna '
'  Ma\/lecka,  Magdalena '
'  Aranowska, Katarzyna'
'  Ochocki, Justyn '
_publ_section_title
;
Ethyl (2-pyridylmethyl)phosphonate
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              o4
_journal_page_last               o6
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C8 H12 N O3 P'
_chemical_formula_moiety         'C8 H12 N O3 P'
_chemical_formula_sum            'C8 H12 N O3 P'
_chemical_formula_weight         201.16
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 104.534(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7169(5)
_cell_length_b                   11.2997(5)
_cell_length_c                   9.7940(5)
_cell_measurement_temperature    293(2)
_cell_volume                     933.82(8)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.431
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2014684
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
P1 0.68878(8) 0.34585(6) 0.46363(8) 0.0373(3) Uani d . 1 . . P
O1 0.6125(2) 0.40058(17) 0.5687(2) 0.0437(5) Uani d . 1 . . O
O2 0.6834(2) 0.20714(17) 0.4955(2) 0.0465(6) Uani d . 1 . . O
C7 0.7761(4) 0.1250(3) 0.4418(4) 0.0540(8) Uani d . 1 . . C
H7A 0.8837 0.1543 0.4565 0.065 Uiso calc R 1 . . H
H7B 0.7321 0.1143 0.3413 0.065 Uiso calc R 1 . . H
C8 0.7765(4) 0.0070(3) 0.5185(3) 0.0649(10) Uani d . 1 . . C
H8A 0.8182 0.0187 0.6181 0.097 Uiso calc R 1 . . H
H8B 0.8414 -0.0489 0.4848 0.097 Uiso calc R 1 . . H
H8C 0.6701 -0.0227 0.5009 0.097 Uiso calc R 1 . . H
O3 0.8466(2) 0.3873(2) 0.4569(2) 0.0528(6) Uani d . 1 . . O
C1 0.5555(3) 0.3642(2) 0.2890(3) 0.0414(7) Uani d . 1 . . C
H11 0.5527 0.4474 0.2640 0.050 Uiso calc R 1 . . H
H12 0.5990 0.3214 0.2215 0.050 Uiso calc R 1 . . H
C2 0.3891(3) 0.3228(2) 0.2749(3) 0.0374(6) Uani d . 1 . . C
C3 0.3268(3) 0.2197(3) 0.2037(3) 0.0431(7) Uani d . 1 . . C
H3 0.3903 0.1708 0.1645 0.052 Uiso calc R 1 . . H
C4 0.1700(4) 0.1910(3) 0.1921(3) 0.0527(8) Uani d . 1 . . C
H4 0.1266 0.1230 0.1442 0.063 Uiso calc R 1 . . H
C5 0.0771(4) 0.2651(3) 0.2528(3) 0.0501(8) Uani d . 1 . . C
H5 -0.0293 0.2478 0.2440 0.060 Uiso calc R 1 . . H
C6 0.1429(3) 0.3618(3) 0.3241(3) 0.0473(8) Uani d . 1 . . C
H6 0.0832 0.4097 0.3684 0.057 Uiso calc R 1 . . H
N1 0.2954(3) 0.3896(2) 0.3317(2) 0.0400(6) Uani d . 1 . . N
H1 0.3338 0.4533 0.3751 0.048 Uiso calc R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
P1 0.0308(4) 0.0392(4) 0.0411(4) 0.0013(3) 0.0075(3) -0.0005(3)
O1 0.0449(11) 0.0441(12) 0.0432(11) 0.0049(9) 0.0130(9) -0.0059(9)
O2 0.0500(12) 0.0348(12) 0.0574(13) 0.0080(9) 0.0186(10) 0.0018(9)
C7 0.063(2) 0.0477(19) 0.0524(19) 0.0142(15) 0.0171(16) -0.0023(15)
C8 0.078(2) 0.0426(19) 0.072(2) 0.0155(17) 0.0139(19) 0.0029(17)
O3 0.0281(10) 0.0626(14) 0.0659(15) -0.0045(9) 0.0087(9) 0.0011(11)
C1 0.0344(14) 0.0480(17) 0.0431(15) -0.0037(12) 0.0119(12) 0.0007(13)
C2 0.0328(13) 0.0405(16) 0.0372(14) 0.0023(11) 0.0055(11) 0.0025(12)
C3 0.0446(16) 0.0426(17) 0.0408(16) 0.0021(13) 0.0081(12) -0.0025(13)
C4 0.0486(18) 0.0537(19) 0.0508(19) -0.0102(15) 0.0032(14) -0.0021(15)
C5 0.0353(15) 0.065(2) 0.0484(18) -0.0083(14) 0.0066(13) 0.0027(15)
C6 0.0335(14) 0.060(2) 0.0482(17) 0.0069(14) 0.0094(13) 0.0028(14)
N1 0.0342(12) 0.0436(13) 0.0407(13) 0.0024(10) 0.0063(10) -0.0039(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
P1 O3 . 1.4702(19) yes
P1 O1 . 1.4925(19) yes
P1 O2 . 1.601(2) yes
P1 C1 . 1.822(3) yes
O2 C7 . 1.416(3) no
C7 C8 . 1.530(4) no
C7 H7A . 0.9700 no
C7 H7B . 0.9700 no
C8 H8A . 0.9600 no
C8 H8B . 0.9600 no
C8 H8C . 0.9600 no
C1 C2 . 1.498(4) yes
C1 H11 . 0.9700 no
C1 H12 . 0.9700 no
C2 N1 . 1.332(3) no
C2 C3 . 1.396(4) no
C3 C4 . 1.382(4) no
C3 H3 . 0.9300 no
C4 C5 . 1.398(4) no
C4 H4 . 0.9300 no
C5 C6 . 1.345(4) no
C5 H5 . 0.9300 no
C6 N1 . 1.349(3) no
C6 H6 . 0.9300 no
N1 H1 . 0.8600 no