#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202236.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_2202236
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  m359
_journal_page_last  m360
_publ_section_title
;
Dichlorobis(triphenylphosphine oxide)magnesium
;
loop_
_publ_author_name
  'Benjamin E. Kucera'
  'Marilyn M. Olmstead'
  'Robin S. Tanke'
  'Susan M. Kauzlarich'
_chemical_name_common  Cl~2~Mg(OPPh~3~)~2~
_chemical_formula_moiety  'C36 H30 Cl2 Mg O2 P2'
_chemical_formula_sum  'C36 H30 Cl2 Mg O2 P2'
_chemical_formula_iupac  '[Mg Cl2 (C18 H15 O P)2]'
_chemical_formula_weight  651.75
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'F d d 2'
_symmetry_space_group_name_Hall  'F 2 -2d'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, z'
  'x+1/4, -y+1/4, z+1/4'
  '-x+1/4, y+1/4, z+1/4'
  'x, y+1/2, z+1/2'
  '-x, -y+1/2, z+1/2'
  'x+1/4, -y+3/4, z+3/4'
  '-x+1/4, y+3/4, z+3/4'
  'x+1/2, y, z+1/2'
  '-x+1/2, -y, z+1/2'
  'x+3/4, -y+1/4, z+3/4'
  '-x+3/4, y+1/4, z+3/4'
  'x+1/2, y+1/2, z'
  '-x+1/2, -y+1/2, z'
  'x+3/4, -y+3/4, z+1/4'
  '-x+3/4, y+3/4, z+1/4'
_cell_length_a  20.786(2)
_cell_length_b  32.459(3)
_cell_length_c  9.7270(11)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  6562.8(12)
_cell_formula_units_Z  8
_cell_measurement_temperature  90(2)
_exptl_crystal_density_diffrn  1.319
_diffrn_ambient_temperature  90(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
  Mg1 0.7500 0.2500 0.72539(5) 0.01309(9) Uani d S 1 . . Mg
  Cl1 0.673718(12) 0.216943(9) 0.85434(3) 0.02282(6) Uani d . 1 . . Cl
  P1 0.834324(12) 0.178146(7) 0.54955(3) 0.01390(6) Uani d . 1 . . P
  O1 0.78833(4) 0.21078(2) 0.59911(9) 0.01861(14) Uani d . 1 . . O
  C1 0.81838(5) 0.16767(3) 0.37141(11) 0.01635(18) Uani d . 1 . . C
  C2 0.77734(6) 0.19449(4) 0.30159(14) 0.0258(2) Uani d . 1 . . C
  H2A 0.7571 0.2164 0.3498 0.031 Uiso calc R 1 . . H
  C3 0.76586(8) 0.18932(4) 0.16188(15) 0.0343(3) Uani d . 1 . . C
  H3A 0.7377 0.2075 0.1147 0.041 Uiso calc R 1 . . H
  C4 0.79591(8) 0.15726(4) 0.09152(14) 0.0322(3) Uani d . 1 . . C
  H4A 0.7891 0.1541 -0.0045 0.039 Uiso calc R 1 . . H
  C5 0.83568(7) 0.12994(4) 0.16088(14) 0.0287(3) Uani d . 1 . . C
  H5A 0.8552 0.1077 0.1127 0.034 Uiso calc R 1 . . H
  C6 0.84712(6) 0.13498(3) 0.30090(13) 0.0227(2) Uani d . 1 . . C
  H6A 0.8744 0.1163 0.3483 0.027 Uiso calc R 1 . . H
  C7 0.91698(5) 0.19363(3) 0.56348(11) 0.01531(18) Uani d . 1 . . C
  C8 0.95315(5) 0.20411(3) 0.44715(11) 0.0193(2) Uani d . 1 . . C
  H8A 0.9344 0.2025 0.3582 0.023 Uiso calc R 1 . . H
  C9 1.01682(5) 0.21694(4) 0.46239(12) 0.0224(2) Uani d . 1 . . C
  H9A 1.0414 0.2241 0.3836 0.027 Uiso calc R 1 . . H
  C10 1.04435(5) 0.21921(3) 0.59173(13) 0.0211(2) Uani d . 1 . . C
  H10A 1.0879 0.2277 0.6013 0.025 Uiso calc R 1 . . H
  C11 1.00853(5) 0.20912(3) 0.70795(12) 0.0204(2) Uani d . 1 . . C
  H11A 1.0275 0.2109 0.7966 0.024 Uiso calc R 1 . . H
  C12 0.94482(5) 0.19648(3) 0.69417(11) 0.0189(2) Uani d . 1 . . C
  H12A 0.9203 0.1898 0.7735 0.023 Uiso calc R 1 . . H
  C13 0.82614(5) 0.13194(3) 0.64971(11) 0.01660(18) Uani d . 1 . . C
  C14 0.76701(5) 0.12396(3) 0.71411(12) 0.0195(2) Uani d . 1 . . C
  H14A 0.7319 0.1423 0.7021 0.023 Uiso calc R 1 . . H
  C15 0.76015(6) 0.08900(4) 0.79572(12) 0.0237(2) Uani d . 1 . . C
  H15A 0.7201 0.0834 0.8387 0.028 Uiso calc R 1 . . H
  C16 0.81172(6) 0.06216(4) 0.81468(12) 0.0245(2) Uani d . 1 . . C
  H16A 0.8070 0.0387 0.8722 0.029 Uiso calc R 1 . . H
  C17 0.87014(6) 0.06971(4) 0.74944(14) 0.0255(2) Uani d . 1 . . C
  H17A 0.9050 0.0511 0.7612 0.031 Uiso calc R 1 . . H
  C18 0.87760(5) 0.10449(3) 0.66693(12) 0.0218(2) Uani d . 1 . . C
  H18A 0.9175 0.1096 0.6224 0.026 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
  Mg1 0.0119(2) 0.0158(2) 0.0116(2) 0.00002(16) 0.000 0.000
  Cl1 0.01663(10) 0.03282(13) 0.01900(12) -0.00568(9) 0.00349(9) 0.00370(10)
  P1 0.01418(10) 0.01428(10) 0.01322(11) 0.00117(8) 0.00047(9) -0.00044(9)
  O1 0.0182(3) 0.0186(3) 0.0190(3) 0.0031(3) 0.0025(3) -0.0026(3)
  C1 0.0185(4) 0.0160(4) 0.0146(5) -0.0002(3) -0.0010(4) -0.0007(3)
  C2 0.0332(6) 0.0221(5) 0.0221(5) 0.0074(4) -0.0068(5) -0.0011(4)
  C3 0.0484(8) 0.0292(6) 0.0252(6) 0.0042(6) -0.0137(6) 0.0021(5)
  C4 0.0512(8) 0.0293(6) 0.0162(5) -0.0069(5) -0.0058(5) -0.0015(4)
  C5 0.0409(7) 0.0239(5) 0.0214(6) -0.0009(5) 0.0014(5) -0.0074(4)
  C6 0.0289(5) 0.0190(4) 0.0203(5) 0.0046(4) -0.0007(4) -0.0028(4)
  C7 0.0160(4) 0.0149(4) 0.0150(4) 0.0003(3) 0.0007(3) 0.0001(3)
  C8 0.0177(5) 0.0247(5) 0.0155(5) 0.0004(4) 0.0012(4) 0.0002(4)
  C9 0.0175(5) 0.0302(5) 0.0194(5) -0.0004(4) 0.0041(4) 0.0021(4)
  C10 0.0148(4) 0.0251(5) 0.0235(5) 0.0011(4) 0.0002(4) 0.0015(4)
  C11 0.0196(5) 0.0231(5) 0.0185(5) 0.0000(4) -0.0032(4) 0.0011(4)
  C12 0.0198(5) 0.0223(5) 0.0147(5) -0.0015(4) 0.0009(4) 0.0012(4)
  C13 0.0186(5) 0.0167(4) 0.0145(4) -0.0013(3) -0.0013(3) 0.0005(3)
  C14 0.0222(5) 0.0191(4) 0.0172(5) -0.0017(4) 0.0030(4) -0.0020(4)
  C15 0.0307(6) 0.0220(5) 0.0183(5) -0.0065(4) 0.0060(4) -0.0013(4)
  C16 0.0363(6) 0.0205(5) 0.0166(5) -0.0071(4) -0.0043(4) 0.0037(4)
  C17 0.0269(6) 0.0223(5) 0.0273(6) -0.0018(4) -0.0088(5) 0.0066(4)
  C18 0.0185(5) 0.0214(5) 0.0255(5) 0.0000(4) -0.0039(4) 0.0050(4)
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
  Mg1 O1 . 1.9401(8) ?
  Mg1 O1 14_655 1.9401(8) ?
  Mg1 Cl1 14_655 2.2889(4) ?
  Mg1 Cl1 . 2.2889(4) ?
  P1 O1 . 1.5062(8) ?
  P1 C7 . 1.7952(10) ?
  P1 C13 . 1.7966(11) ?
  P1 C1 . 1.7966(11) ?
  C1 C2 . 1.3954(15) ?
  C1 C6 . 1.3976(15) ?
  C2 C3 . 1.3899(19) ?
  C2 H2A . 0.9500 ?
  C3 C4 . 1.393(2) ?
  C3 H3A . 0.9500 ?
  C4 C5 . 1.388(2) ?
  C4 H4A . 0.9500 ?
  C5 C6 . 1.3922(17) ?
  C5 H5A . 0.9500 ?
  C6 H6A . 0.9500 ?
  C7 C12 . 1.3999(15) ?
  C7 C8 . 1.4005(15) ?
  C8 C9 . 1.3953(16) ?
  C8 H8A . 0.9500 ?
  C9 C10 . 1.3841(17) ?
  C9 H9A . 0.9500 ?
  C10 C11 . 1.3926(16) ?
  C10 H10A . 0.9500 ?
  C11 C12 . 1.3929(15) ?
  C11 H11A . 0.9500 ?
  C12 H12A . 0.9500 ?
  C13 C18 . 1.4021(15) ?
  C13 C14 . 1.4036(15) ?
  C14 C15 . 1.3922(16) ?
  C14 H14A . 0.9500 ?
  C15 C16 . 1.3933(18) ?
  C15 H15A . 0.9500 ?
  C16 C17 . 1.3920(18) ?
  C16 H16A . 0.9500 ?
  C17 C18 . 1.3936(15) ?
  C17 H17A . 0.9500 ?
  C18 H18A . 0.9500 ?