#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007368.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_2007368
_journal_name_full  'Acta Crystallographica'
_journal_year  1998
_journal_volume  C54
_journal_page_first  825
_journal_page_last  827
_publ_section_title
;
(2,5-Dim\'ethylpyrrolidin-2-yl)phosphonate de Diisopropyle
;
loop_
_publ_author_name
  'Roubaud, Valerie'
  'Siri, Didier'
  'Tordo, Paul'
  'Hdii, Fathia'
  'Reboul, Jean-Pierre'
_chemical_formula_sum  'C12 H26 N O3 P'
_chemical_formula_structural  '(NHCH(CH3)CH2CH2C(CH3))(PO(OiPr)2)'
_chemical_formula_analytical  'C12 H26 N O3 P'
_chemical_formula_weight  263.31
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P b c a'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  'x+1/2, -y+1/2, -z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, y, -z-1/2'
  '-x-1/2, y-1/2, z'
  'x, -y-1/2, z-1/2'
_cell_length_a  10.098(2)
_cell_length_b  18.902(4)
_cell_length_c  16.710(3)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  3189.5(11)
_cell_formula_units_Z  8
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.097
_exptl_crystal_density_meas  1.100(10)
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  .045
_refine_ls_wR_factor_obs  .089
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  C1  .7374(3)  -.0066(2)  .5408(2)  .0430(9) Uani d . 1 . C
  C2  .8609(3)  -.0298(2)  .5896(3)  .0633(12) Uani d . 1 . C
  C3  .8096(4)  -.0775(2)  .6537(3)  .0847(14) Uani d . 1 . C
  C4  .6782(4)  -.1016(2)  .6270(3)  .0715(13) Uani d . 1 . C
  C5  .7451(3)  -.0274(2)  .4544(2)  .0681(12) Uani d . 1 . C
  C6  .5843(4)  -.1301(2)  .6870(3)  .0904(15) Uani d . 1 . C
  C7  .8501(4)  .1945(2)  .5028(3)  .0648(12) Uani d . 1 . C
  C8  .8334(5)  .2126(2)  .4181(3)  .109(2) Uani d . 1 . C
  C9  .9857(5)  .2137(2)  .5323(3)  .096(2) Uani d . 1 . C
  C10  .6117(4)  .1330(2)  .6894(3)  .0733(12) Uani d . 1 . C
  C11  .5765(9)  .0860(3)  .7511(4)  .220(4) Uani d . 1 . C
  C12  .6348(8)  .2024(3)  .7129(4)  .181(3) Uani d . 1 . C
  P13  .70698(9)  .08751(4)  .55085(6)  .0435(3) Uani d . 1 . P
  O14  .5834(2)  .11221(11)  .51535(14)  .0549(7) Uani d . 1 . O
  O15  .8380(2)  .11890(11)  .51288(14)  .0553(7) Uani d . 1 . O
  O16  .7202(2)  .10675(11)  .64170(13)  .0529(6) Uani d . 1 . O
  N17  .6259(3)  -.04060(14)  .5848(2)  .0494(8) Uani d . 1 . N
  H21  .9109  .0108  .6134  .050 Uiso d . 1 . H
  H22  .9265  -.0571  .5561  .050 Uiso d . 1 . H
  H31  .8001  -.0494  .7048  .050 Uiso d . 1 . H
  H32  .8722  -.1179  .6649  .050 Uiso d . 1 . H
  H4  .6932  -.1411  .5861  .050 Uiso d . 1 . H
  H51  .8242  -.0051  .4277  .050 Uiso d . 1 . H
  H52  .7531  -.0796  .4486  .050 Uiso d . 1 . H
  H53  .6641  -.0123  .4243  .050 Uiso d . 1 . H
  H61  .5614  -.0926  .7276  .050 Uiso d . 1 . H
  H62  .5000  -.1459  .6616  .050 Uiso d . 1 . H
  H63  .6237  -.1707  .7167  .050 Uiso d . 1 . H
  H7  .7854  .2212  .5361  .050 Uiso d . 1 . H
  H81  .7412  .1998  .4006  .050 Uiso d . 1 . H
  H82  .8435  .2651  .4086  .050 Uiso d . 1 . H
  H83  .8963  .1870  .3829  .050 Uiso d . 1 . H
  H91 1.0568  .1883  .5030  .050 Uiso d . 1 . H
  H92 1.0022  .2662  .5284  .050 Uiso d . 1 . H
  H93  .9938  .2009  .5906  .050 Uiso d . 1 . H
  H10  .5287  .1360  .6551  .050 Uiso d . 1 . H
  H111  .5542  .0381  .7291  .050 Uiso d . 1 . H
  H112  .4984  .1012  .7842  .050 Uiso d . 1 . H
  H113  .6530  .0780  .7889  .050 Uiso d . 1 . H
  H121  .6520  .2344  .6668  .050 Uiso d . 1 . H
  H122  .5588  .2249  .7441  .050 Uiso d . 1 . H
  H123  .7155  .2058  .7486  .050 Uiso d . 1 . H
  H17  .5462  -.0519  .5495  .050 Uiso d . 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
  C1  .037(2)  .039(2)  .053(2)  -.003(2)  -.002(2)  -.008(2)
  C2  .044(2)  .045(2)  .101(3)  .003(2)  -.013(2)  -.003(2)
  C3  .070(3)  .087(3)  .097(3)  .009(3)  -.027(3)  .012(3)
  C4  .062(3)  .053(3)  .100(3)  -.002(2)  -.009(3)  .019(2)
  C5  .062(3)  .060(2)  .082(3)  -.007(2)  .021(3)  -.019(2)
  C6  .097(4)  .081(3)  .093(4)  .000(3)  .003(3)  .032(3)
  C7  .054(3)  .041(2)  .100(4)  .007(2)  .023(3)  .014(2)
  C8  .112(4)  .111(4)  .104(4)  -.010(3)  .004(3)  .047(3)
  C9  .086(3)  .059(3)  .143(5)  -.028(3)  -.004(3)  .010(3)
  C10  .080(3)  .088(3)  .052(3)  .012(3)  .006(2)  -.001(3)
  C11  .352(11)  .104(4)  .204(6)  .049(6)  .165(8)  .011(6)
  C12  .248(8)  .097(4)  .197(7)  .013(5)  .099(6)  -.034(4)
  P13  .0389(5)  .0416(5)  .0499(6)  -.0005(6)  .0012(6)  -.0013(5)
  O14  .046(2)  .053(2)  .066(2)  -.0026(12)  -.0166(14)  .0071(13)
  O15  .055(2)  .0402(14)  .070(2)  -.0084(12)  .0168(14)  -.0005(12)
  O16  .051(2)  .0546(15)  .053(2)  .0011(13)  .0021(14)  -.0120(12)
  N17  .042(2)  .041(2)  .065(2)  -.0043(15)  -.006(2)  .001(2)
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
  C1 N17 . 1.492(4) yes
  C1 C5 . 1.498(4) yes
  C1 C2 . 1.554(4) yes
  C1 P13 . 1.813(3) yes
  C2 C3 . 1.491(5) yes
  C3 C4 . 1.472(5) yes
  C4 N17 . 1.450(4) yes
  C4 C6 . 1.481(5) yes
  C7 O15 . 1.443(4) yes
  C7 C8 . 1.466(5) yes
  C7 C9 . 1.499(5) yes
  C10 C12 . 1.390(6) yes
  C10 C11 . 1.407(6) yes
  C10 O16 . 1.443(4) yes
  P13 O14 . 1.458(2) yes
  P13 O16 . 1.567(2) yes
  P13 O15 . 1.582(2) yes