#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008968.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_2008968
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  1525
_journal_page_last  1526
_publ_section_title
;
Chloro(diisopropylamino)(phenyl)phosphine sulphide.
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'S.Renganayaki'
  'E.Subramanian'
  'S.Shanmuga Sundara Raj'
  'Hoong-Kun Fun'
_chemical_formula_sum  'C12 H19 Cl N P S'
_chemical_formula_weight  275.76
_symmetry_cell_setting  monoclinic
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'
_cell_length_a  8.6086(3)
_cell_length_b  11.5661(4)
_cell_length_c  14.7650(5)
_cell_angle_alpha  90.00
_cell_angle_beta  91.5540(10)
_cell_angle_gamma  90.00
_cell_volume  1469.58(9)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.246
_diffrn_ambient_temperature  293(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 0.27369(9) 0.27489(8) 0.13778(5) 0.0394(2) Uani d . 1 . . P
  S1 0.38367(10) 0.14548(9) 0.19021(6) 0.0587(3) Uani d . 1 . . S
  Cl1 0.38060(10) 0.42818(8) 0.17641(6) 0.0643(3) Uani d . 1 . . Cl
  N1 0.2525(3) 0.2795(2) 0.02787(15) 0.0420(6) Uani d . 1 . . N
  C1 0.0805(3) 0.2923(3) 0.17984(19) 0.0396(7) Uani d . 1 . . C
  C2 0.0332(4) 0.3814(4) 0.2345(2) 0.0516(9) Uani d . 1 . . C
  C3 -0.1171(5) 0.3845(5) 0.2658(3) 0.0663(12) Uani d . 1 . . C
  C4 -0.2191(5) 0.2987(5) 0.2432(3) 0.0707(13) Uani d . 1 . . C
  C5 -0.1735(4) 0.2095(5) 0.1899(3) 0.0682(12) Uani d . 1 . . C
  C6 -0.0249(4) 0.2053(4) 0.1586(3) 0.0543(9) Uani d . 1 . . C
  C7 0.3461(5) 0.2108(4) -0.0378(3) 0.0628(11) Uani d . 1 . . C
  C8 0.2978(9) 0.0860(5) -0.0408(5) 0.0924(18) Uani d . 1 . . C
  C9 0.5186(6) 0.2302(7) -0.0264(4) 0.0920(17) Uani d . 1 . . C
  C10 0.1579(4) 0.3760(3) -0.0118(2) 0.0463(8) Uani d . 1 . . C
  C11 0.0276(6) 0.3307(5) -0.0727(3) 0.0704(13) Uani d . 1 . . C
  C12 0.2570(7) 0.4658(4) -0.0581(3) 0.0717(13) Uani d . 1 . . C
  H11A -0.033(4) 0.272(3) -0.039(3) 0.085(14) Uiso d . 1 . . H
  H12A 0.299(4) 0.432(3) -0.108(2) 0.067(12) Uiso d . 1 . . H
  H8A 0.346(5) 0.049(5) -0.092(3) 0.15(2) Uiso d . 1 . . H
  H2 0.096(3) 0.436(2) 0.2480(17) 0.027(8) Uiso d . 1 . . H
  H11B -0.038(4) 0.393(4) -0.093(3) 0.088(14) Uiso d . 1 . . H
  H9B 0.548(7) 0.305(5) -0.035(4) 0.16(3) Uiso d . 1 . . H
  H4 -0.321(4) 0.304(3) 0.267(2) 0.080(12) Uiso d . 1 . . H
  H9A 0.560(5) 0.195(4) 0.028(3) 0.097(16) Uiso d . 1 . . H
  H12B 0.345(4) 0.491(3) -0.017(3) 0.093(16) Uiso d . 1 . . H
  H11C 0.072(5) 0.300(4) -0.122(3) 0.088(15) Uiso d . 1 . . H
  H8B 0.329(5) 0.049(4) 0.010(3) 0.12(2) Uiso d . 1 . . H
  H9C 0.571(5) 0.193(4) -0.074(3) 0.116(17) Uiso d . 1 . . H
  H12C 0.201(4) 0.531(4) -0.077(3) 0.098(16) Uiso d . 1 . . H
  H6 0.012(4) 0.144(3) 0.121(2) 0.074(12) Uiso d . 1 . . H
  H5 -0.242(4) 0.149(3) 0.176(2) 0.077(13) Uiso d . 1 . . H
  H3 -0.142(4) 0.447(4) 0.298(3) 0.101(17) Uiso d . 1 . . H
  H8C 0.195(5) 0.074(4) -0.055(3) 0.11(2) Uiso d . 1 . . H
  H10 0.111(3) 0.413(2) 0.0385(19) 0.041(8) Uiso d . 1 . . H
  H7 0.314(4) 0.240(3) -0.095(2) 0.069(11) 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
  P1 0.0367(5) 0.0446(5) 0.0370(4) -0.0031(4) -0.0006(3) 0.0035(4)
  S1 0.0455(5) 0.0664(7) 0.0641(6) 0.0079(4) -0.0027(4) 0.0234(5)
  Cl1 0.0640(6) 0.0660(7) 0.0628(6) -0.0240(5) 0.0014(5) -0.0105(5)
  N1 0.0508(15) 0.0414(16) 0.0337(13) 0.0106(13) 0.0015(11) 0.0024(12)
  C1 0.0420(18) 0.046(2) 0.0312(15) 0.0028(16) -0.0029(13) 0.0068(15)
  C2 0.052(3) 0.058(3) 0.045(2) 0.003(2) -0.0017(18) 0.0043(19)
  C3 0.065(3) 0.082(3) 0.053(2) 0.027(3) 0.007(2) 0.007(2)
  C4 0.041(2) 0.109(4) 0.062(3) 0.015(3) 0.006(2) 0.029(3)
  C5 0.044(2) 0.088(3) 0.073(3) -0.014(2) -0.004(2) 0.008(3)
  C6 0.041(2) 0.061(3) 0.061(2) -0.0037(18) 0.0040(18) -0.003(2)
  C7 0.082(3) 0.062(3) 0.044(2) 0.026(2) 0.009(2) -0.005(2)
  C8 0.127(6) 0.062(4) 0.087(4) 0.028(3) -0.011(4) -0.027(3)
  C9 0.074(4) 0.122(5) 0.082(4) 0.030(4) 0.030(3) 0.013(4)
  C10 0.060(2) 0.044(2) 0.0350(17) 0.0068(17) 0.0007(17) 0.0007(16)
  C11 0.082(3) 0.071(3) 0.057(3) 0.016(3) -0.023(3) -0.007(3)
  C12 0.101(4) 0.060(3) 0.054(3) 0.005(3) 0.011(3) 0.021(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
  P1 N1 . 1.629(2) y
  P1 C1 . 1.802(3) y
  P1 S1 . 1.9230(10)
  y
  P1 Cl1 . 2.0710(10)
  y
  N1 C10 . 1.492(4) y
  N1 C7 . 1.505(4) y
  C1 C2 . 1.377(5) ?
  C1 C6 . 1.385(4) ?
  C2 C3 . 1.386(5) ?
  C3 C4 . 1.360(6) ?
  C4 C5 . 1.362(6) ?
  C5 C6 . 1.373(5) ?
  C7 C8 . 1.503(7) ?
  C7 C9 . 1.506(7) ?
  C10 C11 . 1.512(5) ?
  C10 C12 . 1.519(5) ?