data_2012720
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  m295
_journal_page_last  m296
_publ_section_title
;
Tetraaquatetrakis(trimethylphosphine oxide-\kO)cerium(III) trichloride
trihydrate
;
loop_
_publ_author_name
  'Hill, Nicholas J.'
  'Leung, Lai-Shi'
  'Levason, William'
  'Webster, Michael'
_chemical_formula_moiety  'C12 H44 Ce O8 P4 3+ , 3Cl - , 3H2 O'
_chemical_formula_sum  'C12 H50 Ce Cl3 O11 P4'
_chemical_formula_iupac  '[Ce (C3 H9 O P)4 (H2 O)4] Cl3 , 3H2 O'
_chemical_formula_weight  740.87
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P-1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  10.2753(10)
_cell_length_b  11.1003(10)
_cell_length_c  15.6822(15)
_cell_angle_alpha  70.406(10)
_cell_angle_beta  82.483(10)
_cell_angle_gamma  74.161(10)
_cell_volume  1619.6(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  120(2)
_exptl_crystal_density_diffrn  1.519
_diffrn_ambient_temperature  120(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
  Ce1 0.170923(14) 0.447541(15) 0.236975(10) 0.00969(7) Uani d . 1 . . Ce
  Cl1 0.66467(8) 0.13714(8) 0.95434(5) 0.02455(18) Uani d . 1 . . Cl
  Cl2 0.79567(7) 0.46661(8) 0.46286(5) 0.02255(18) Uani d . 1 . . Cl
  Cl3 0.81261(8) 0.15098(7) 0.27890(5) 0.02305(18) Uani d . 1 . . Cl
  P1 0.45924(7) 0.53612(8) 0.30830(5) 0.01389(17) Uani d . 1 . . P
  P2 0.13475(8) 0.27826(8) 0.07704(5) 0.01521(17) Uani d . 1 . . P
  P3 0.21974(8) 0.12407(8) 0.43087(5) 0.01755(18) Uani d . 1 . . P
  P4 -0.02876(8) 0.78827(7) 0.21972(5) 0.01511(17) Uani d . 1 . . P
  O1 0.31975(19) 0.54269(19) 0.28467(13) 0.0167(4) Uani d . 1 . . O
  O2 0.1148(2) 0.38855(19) 0.11687(13) 0.0178(5) Uani d . 1 . . O
  O3 0.2181(2) 0.2225(2) 0.33801(13) 0.0205(5) Uani d . 1 . . O
  O4 0.0266(2) 0.66530(18) 0.19285(13) 0.0171(4) Uani d . 1 . . O
  O5 0.2950(2) 0.57446(19) 0.09564(13) 0.0172(5) Uani d . 1 . . O
  O6 -0.0693(2) 0.3978(2) 0.28078(13) 0.0194(5) Uani d . 1 . . O
  O7 0.0860(2) 0.4750(2) 0.38972(13) 0.0215(5) Uani d . 1 . . O
  O8 0.3968(2) 0.30949(19) 0.20133(14) 0.0207(5) Uani d . 1 . . O
  O9 0.6418(2) 0.3001(2) 0.09643(14) 0.0236(5) Uani d . 1 . . O
  O10 0.5393(2) 0.0538(2) 0.28094(14) 0.0250(5) Uani d . 1 . . O
  O11 0.4524(2) 0.0460(2) 0.86491(15) 0.0305(6) Uani d . 1 . . O
  C1 0.5285(3) 0.3828(3) 0.3900(2) 0.0238(7) Uani d . 1 . . C
  H1A 0.4672 0.3691 0.4439 0.0419 Uiso calc R 1 . . H
  H1B 0.6167 0.3835 0.4069 0.0419 Uiso calc R 1 . . H
  H1C 0.5399 0.3112 0.3643 0.0419 Uiso calc R 1 . . H
  C2 0.5748(3) 0.5549(3) 0.2123(2) 0.0227(7) Uani d . 1 . . C
  H2A 0.5398 0.6390 0.1658 0.0419 Uiso calc R 1 . . H
  H2B 0.5853 0.4822 0.1878 0.0419 Uiso calc R 1 . . H
  H2C 0.6628 0.5540 0.2305 0.0419 Uiso calc R 1 . . H
  C3 0.4572(3) 0.6642(3) 0.3538(2) 0.0220(7) Uani d . 1 . . C
  H3A 0.4194 0.7501 0.3099 0.0419 Uiso calc R 1 . . H
  H3B 0.5498 0.6595 0.3662 0.0419 Uiso calc R 1 . . H
  H3C 0.4012 0.6532 0.4102 0.0419 Uiso calc R 1 . . H
  C4 0.1849(3) 0.1205(3) 0.1596(2) 0.0269(8) Uani d . 1 . . C
  H4A 0.2697 0.1136 0.1852 0.0419 Uiso calc R 1 . . H
  H4B 0.1983 0.0516 0.1310 0.0419 Uiso calc R 1 . . H
  H4C 0.1142 0.1095 0.2080 0.0419 Uiso calc R 1 . . H
  C5 -0.0185(3) 0.2855(3) 0.0333(2) 0.0238(7) Uani d . 1 . . C
  H5A -0.0895 0.2798 0.0817 0.0419 Uiso calc R 1 . . H
  H5B -0.0055 0.2118 0.0094 0.0419 Uiso calc R 1 . . H
  H5C -0.0454 0.3690 -0.0155 0.0419 Uiso calc R 1 . . H
  C6 0.2602(4) 0.2892(4) -0.0131(3) 0.0413(10) Uani d . 1 . . C
  H6A 0.3463 0.2853 0.0094 0.0419 Uiso calc R 1 . . H
  H6B 0.2317 0.3728 -0.0615 0.0419 Uiso calc R 1 . . H
  H6C 0.2716 0.2155 -0.0368 0.0419 Uiso calc R 1 . . H
  C7 0.2723(3) -0.0406(3) 0.4263(2) 0.0251(7) Uani d . 1 . . C
  H7A 0.2114 -0.0532 0.3885 0.0419 Uiso calc R 1 . . H
  H7B 0.2693 -0.1027 0.4876 0.0419 Uiso calc R 1 . . H
  H7C 0.3649 -0.0565 0.4001 0.0419 Uiso calc R 1 . . H
  C8 0.0585(4) 0.1418(3) 0.4892(2) 0.0331(9) Uani d . 1 . . C
  H8A -0.0083 0.1347 0.4530 0.0419 Uiso calc R 1 . . H
  H8B 0.0311 0.2282 0.4988 0.0419 Uiso calc R 1 . . H
  H8C 0.0639 0.0721 0.5479 0.0419 Uiso calc R 1 . . H
  C9 0.3347(4) 0.1376(4) 0.5003(2) 0.0327(9) Uani d . 1 . . C
  H9A 0.4253 0.1281 0.4707 0.0419 Uiso calc R 1 . . H
  H9B 0.3372 0.0682 0.5590 0.0419 Uiso calc R 1 . . H
  H9C 0.3050 0.2242 0.5097 0.0419 Uiso calc R 1 . . H
  C10 -0.0588(3) 0.9334(3) 0.1237(2) 0.0219(7) Uani d . 1 . . C
  H10A 0.0254 0.9383 0.0867 0.0419 Uiso calc R 1 . . H
  H10B -0.0903 1.0113 0.1441 0.0419 Uiso calc R 1 . . H
  H10C -0.1280 0.9303 0.0875 0.0419 Uiso calc R 1 . . H
  C11 0.0850(3) 0.8126(3) 0.2858(2) 0.0225(7) Uani d . 1 . . C
  H11A 0.1724 0.8139 0.2525 0.0419 Uiso calc R 1 . . H
  H11B 0.0976 0.7405 0.3433 0.0419 Uiso calc R 1 . . H
  H11C 0.0472 0.8968 0.2979 0.0419 Uiso calc R 1 . . H
  C12 -0.1849(3) 0.7866(3) 0.2831(2) 0.0285(8) Uani d . 1 . . C
  H12A -0.1729 0.7079 0.3367 0.0419 Uiso calc R 1 . . H
  H12B -0.2531 0.7851 0.2454 0.0419 Uiso calc R 1 . . H
  H12C -0.2148 0.8657 0.3022 0.0419 Uiso calc R 1 . . H
  H5X 0.3027 0.6592 0.0926 0.030 Uiso d . 1 . . H
  H5Y 0.2778 0.5928 0.0405 0.030 Uiso d . 1 . . H
  H6X -0.1092 0.4167 0.3234 0.030 Uiso d . 1 . . H
  H6Y -0.0969 0.3283 0.2802 0.030 Uiso d . 1 . . H
  H7X 0.0018 0.4834 0.4183 0.030 Uiso d . 1 . . H
  H7Y 0.1436 0.4850 0.4297 0.030 Uiso d . 1 . . H
  H8X 0.4244 0.2223 0.2363 0.030 Uiso d . 1 . . H
  H8Y 0.4698 0.3282 0.1634 0.030 Uiso d . 1 . . H
  H9X 0.6823 0.2483 0.1518 0.030 Uiso d . 1 . . H
  H9Y 0.6558 0.2215 0.0834 0.030 Uiso d . 1 . . H
  H10X 0.6168 0.0787 0.2753 0.030 Uiso d . 1 . . H
  H10Y 0.5488 0.0223 0.2325 0.030 Uiso d . 1 . . H
  H11X 0.4221 -0.0040 0.9144 0.030 Uiso d . 1 . . H
  H11Y 0.5332 0.0363 0.8929 0.030 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
  Ce1 0.00884(11) 0.01139(10) 0.01005(10) -0.00222(6) -0.00039(6) -0.00514(7)
  Cl1 0.0271(5) 0.0225(4) 0.0279(4) -0.0097(3) 0.0001(3) -0.0104(3)
  Cl2 0.0144(4) 0.0417(5) 0.0187(4) -0.0116(3) 0.0030(3) -0.0163(4)
  Cl3 0.0224(4) 0.0231(4) 0.0274(4) -0.0058(3) -0.0008(3) -0.0126(3)
  P1 0.0103(4) 0.0203(4) 0.0143(4) -0.0066(3) 0.0004(3) -0.0077(3)
  P2 0.0155(4) 0.0194(4) 0.0157(4) -0.0070(3) 0.0026(3) -0.0109(3)
  P3 0.0192(5) 0.0146(4) 0.0155(4) -0.0039(3) 0.0027(3) -0.0019(3)
  P4 0.0154(4) 0.0127(4) 0.0168(4) -0.0002(3) -0.0013(3) -0.0065(3)
  O1 0.0105(11) 0.0263(12) 0.0193(11) -0.0070(9) 0.0016(8) -0.0138(9)
  O2 0.0235(12) 0.0175(11) 0.0168(11) -0.0050(8) -0.0040(9) -0.0099(9)
  O3 0.0187(12) 0.0170(11) 0.0177(11) 0.0007(8) 0.0025(9) -0.0004(9)
  O4 0.0196(12) 0.0123(11) 0.0205(11) 0.0002(8) -0.0039(9) -0.0085(9)
  O5 0.0236(12) 0.0164(11) 0.0115(10) -0.0082(9) 0.0009(8) -0.0024(9)
  O6 0.0155(12) 0.0266(12) 0.0230(12) -0.0097(9) 0.0041(9) -0.0149(10)
  O7 0.0163(12) 0.0406(14) 0.0178(11) -0.0156(10) 0.0067(8) -0.0182(10)
  O8 0.0124(12) 0.0158(11) 0.0264(12) 0.0009(8) 0.0076(9) -0.0035(9)
  O9 0.0251(13) 0.0254(12) 0.0199(12) -0.0063(9) 0.0040(9) -0.0082(10)
  O10 0.0203(13) 0.0239(12) 0.0269(13) -0.0014(9) 0.0005(9) -0.0065(10)
  O11 0.0337(15) 0.0392(15) 0.0224(13) -0.0162(11) -0.0049(10) -0.0073(11)
  C1 0.0238(19) 0.0272(19) 0.0211(17) -0.0111(14) -0.0079(14) -0.0021(14)
  C2 0.0167(18) 0.0309(19) 0.0208(17) -0.0081(13) 0.0044(13) -0.0088(15)
  C3 0.0184(18) 0.0321(19) 0.0252(18) -0.0123(14) 0.0018(13) -0.0176(15)
  C4 0.0264(19) 0.0191(18) 0.038(2) -0.0005(14) -0.0096(15) -0.0130(15)
  C5 0.029(2) 0.0237(18) 0.0216(17) -0.0098(14) -0.0082(14) -0.0055(14)
  C6 0.039(2) 0.058(3) 0.040(2) -0.0261(19) 0.0216(17) -0.030(2)
  C7 0.0264(19) 0.0177(17) 0.0301(19) -0.0046(13) -0.0001(14) -0.0071(15)
  C8 0.029(2) 0.0250(19) 0.033(2) -0.0040(15) 0.0158(15) -0.0027(16)
  C9 0.047(2) 0.030(2) 0.0212(18) -0.0129(17) -0.0093(16) -0.0023(16)
  C10 0.0262(19) 0.0161(17) 0.0217(17) -0.0006(13) -0.0039(13) -0.0062(14)
  C11 0.031(2) 0.0150(16) 0.0238(18) -0.0025(13) -0.0077(14) -0.0092(14)
  C12 0.023(2) 0.0257(19) 0.0297(19) 0.0009(14) 0.0048(14) -0.0076(15)
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
  Ce1 O1 . 2.3926(19) y
  Ce1 O2 . 2.372(2) y
  Ce1 O3 . 2.4230(19) y
  Ce1 O4 . 2.3896(19) y
  Ce1 O5 . 2.5827(18) y
  Ce1 O6 . 2.6300(19) y
  Ce1 O7 . 2.528(2) y
  Ce1 O8 . 2.518(2) y
  P1 O1 . 1.503(2) ?
  P1 C1 . 1.778(3) ?
  P1 C2 . 1.782(3) ?
  P1 C3 . 1.786(3) ?
  P2 O2 . 1.508(2) ?
  P2 C5 . 1.770(3) ?
  P2 C6 . 1.780(3) ?
  P2 C4 . 1.780(3) ?
  P3 O3 . 1.498(2) ?
  P3 C9 . 1.774(3) ?
  P3 C8 . 1.779(3) ?
  P3 C7 . 1.783(3) ?
  P4 O4 . 1.505(2) ?
  P4 C12 . 1.774(3) ?
  P4 C10 . 1.784(3) ?
  P4 C11 . 1.786(3) ?
  O5 H5X . 0.9502 ?
  O5 H5Y . 0.8502 ?
  O6 H6X . 0.7960 ?
  O6 H6Y . 0.8949 ?
  O7 H7X . 0.9166 ?
  O7 H7Y . 0.9675 ?
  O8 H8X . 0.9235 ?
  O8 H8Y . 0.9195 ?
  O9 H9X . 0.9420 ?
  O9 H9Y . 0.9314 ?
  O10 H10X . 0.8966 ?
  O10 H10Y . 0.9215 ?
  O11 H11X . 0.8661 ?
  O11 H11Y . 0.9526 ?
  C1 H1A . 0.9800 ?
  C1 H1B . 0.9800 ?
  C1 H1C . 0.9800 ?
  C2 H2A . 0.9800 ?
  C2 H2B . 0.9800 ?
  C2 H2C . 0.9800 ?
  C3 H3A . 0.9800 ?
  C3 H3B . 0.9800 ?
  C3 H3C . 0.9800 ?
  C4 H4A . 0.9800 ?
  C4 H4B . 0.9800 ?
  C4 H4C . 0.9800 ?
  C5 H5A . 0.9800 ?
  C5 H5B . 0.9800 ?
  C5 H5C . 0.9800 ?
  C6 H6A . 0.9800 ?
  C6 H6B . 0.9800 ?
  C6 H6C . 0.9800 ?
  C7 H7A . 0.9800 ?
  C7 H7B . 0.9800 ?
  C7 H7C . 0.9800 ?
  C8 H8A . 0.9800 ?
  C8 H8B . 0.9800 ?
  C8 H8C . 0.9800 ?
  C9 H9A . 0.9800 ?
  C9 H9B . 0.9800 ?
  C9 H9C . 0.9800 ?
  C10 H10A . 0.9800 ?
  C10 H10B . 0.9800 ?
  C10 H10C . 0.9800 ?
  C11 H11A . 0.9800 ?
  C11 H11B . 0.9800 ?
  C11 H11C . 0.9800 ?
  C12 H12A . 0.9800 ?
  C12 H12B . 0.9800 ?
  C12 H12C . 0.9800 ?