#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202431.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_2202431
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  m633
_journal_page_last  m635
_publ_section_title
;
(Acetylacetonato)carbonyl[diallyl(tert-butyl)phosphine]rhodium(I)
;
loop_
_publ_author_name
  'Edgar Ocando-Mavarez'
  "Juli\'an Ascanio"
  "Teresa Gonz\'alez"
  'Reinaldo Atencio'
  "Merl\'in Rosales"
_chemical_formula_moiety  'C16 H26 O3 P Rh'
_chemical_formula_sum  'C16 H26 O3 P Rh'
_chemical_formula_iupac  '[Rh (C5 H7 O2) (C10 H19 P) (C1 O1)]'
_chemical_formula_weight  400.25
_symmetry_cell_setting  'Orthorhombic'
_symmetry_space_group_name_H-M  'P 21 21 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  '-x, y+1/2, -z+1/2'
  'x+1/2, -y+1/2, -z'
_cell_length_a  11.970(2)
_cell_length_b  12.270(3)
_cell_length_c  12.758(3)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1873.7(7)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.419
_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
  Rh1 0.91546(2) 0.964193(18) 0.12852(2) 0.04217(8) Uani d . 1 . . Rh
  P1 1.05392(6) 0.84271(6) 0.14477(7) 0.04182(19) Uani d . 1 . . P
  O1 0.8260(2) 0.87419(19) 0.2330(2) 0.0571(6) Uani d . 1 . . O
  O2 0.78003(18) 1.07020(15) 0.1194(2) 0.0537(6) Uani d . 1 . . O
  O3 1.0552(3) 1.0884(3) -0.0182(3) 0.0970(11) Uani d . 1 . . O
  C1 0.7300(3) 0.8948(3) 0.2710(3) 0.0526(8) Uani d . 1 . . C
  C2 0.6643(3) 0.9823(3) 0.2434(3) 0.0577(9) Uani d . 1 . . C
  H2A 0.5955 0.9880 0.2767 0.069 Uiso calc R 1 . . H
  C3 0.6899(3) 1.0634(3) 0.1706(3) 0.0515(9) Uani d . 1 . . C
  C4 0.6065(3) 1.1523(3) 0.1506(4) 0.0850(15) Uani d . 1 . . C
  H4A 0.6360 1.2021 0.0996 0.127 Uiso calc R 1 . . H
  H4B 0.5917 1.1906 0.2147 0.127 Uiso calc R 1 . . H
  H4C 0.5384 1.1210 0.1246 0.127 Uiso calc R 1 . . H
  C5 0.6914(4) 0.8173(3) 0.3532(4) 0.0806(13) Uani d . 1 . . C
  H5A 0.7468 0.7617 0.3632 0.121 Uiso calc R 1 . . H
  H5B 0.6224 0.7843 0.3316 0.121 Uiso calc R 1 . . H
  H5C 0.6801 0.8558 0.4178 0.121 Uiso calc R 1 . . H
  C6 1.0000(3) 1.0407(3) 0.0384(3) 0.0594(9) Uani d . 1 . . C
  C7 1.1974(3) 0.8907(3) 0.1247(4) 0.0574(8) Uani d . 1 . . C
  H7A 1.2482 0.8316 0.1415 0.069 Uiso calc R 1 . . H
  H7B 1.2071 0.9076 0.0509 0.069 Uiso calc R 1 . . H
  C8 1.2304(4) 0.9883(3) 0.1872(4) 0.0720(11) Uani d . 1 . . C
  H8A 1.1843 1.0492 0.1834 0.086 Uiso calc R 1 . . H
  C9 1.3161(5) 0.9950(5) 0.2452(5) 0.113(2) Uani d . 1 . . C
  H9A 1.3643 0.9360 0.2512 0.136 Uiso calc R 1 . . H
  H9B 1.3307 1.0591 0.2817 0.136 Uiso calc R 1 . . H
  C10 1.0552(3) 0.7796(3) 0.2744(3) 0.0580(10) Uani d . 1 . . C
  H10A 0.9891 0.7345 0.2813 0.070 Uiso calc R 1 . . H
  H10B 1.1197 0.7321 0.2791 0.070 Uiso calc R 1 . . H
  C11 1.0584(3) 0.8571(3) 0.3640(3) 0.0640(10) Uani d . 1 . . C
  H11A 1.0016 0.9086 0.3676 0.077 Uiso calc R 1 . . H
  C12 1.1315(4) 0.8593(4) 0.4361(4) 0.0859(14) Uani d . 1 . . C
  H12A 1.1899 0.8093 0.4357 0.103 Uiso calc R 1 . . H
  H12B 1.1267 0.9110 0.4893 0.103 Uiso calc R 1 . . H
  C13 1.0429(3) 0.7248(3) 0.0526(3) 0.0538(9) Uani d . 1 . . C
  C14 1.0500(5) 0.7693(4) -0.0597(3) 0.0863(16) Uani d . 1 . . C
  H14A 1.0442 0.7101 -0.1086 0.129 Uiso calc R 1 . . H
  H14B 1.1201 0.8059 -0.0693 0.129 Uiso calc R 1 . . H
  H14C 0.9899 0.8198 -0.0714 0.129 Uiso calc R 1 . . H
  C15 1.1343(4) 0.6397(3) 0.0703(4) 0.0775(13) Uani d . 1 . . C
  H15A 1.1249 0.5809 0.0215 0.116 Uiso calc R 1 . . H
  H15B 1.1291 0.6120 0.1406 0.116 Uiso calc R 1 . . H
  H15C 1.2062 0.6727 0.0602 0.116 Uiso calc R 1 . . H
  C16 0.9286(4) 0.6723(3) 0.0698(4) 0.0812(13) Uani d . 1 . . C
  H16A 0.9203 0.6112 0.0234 0.122 Uiso calc R 1 . . H
  H16B 0.8710 0.7247 0.0557 0.122 Uiso calc R 1 . . H
  H16C 0.9227 0.6479 0.1411 0.122 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
  Rh1 0.03689(12) 0.04215(11) 0.04748(13) 0.00288(10) 0.00297(13) 0.00589(12)
  P1 0.0390(4) 0.0429(4) 0.0436(5) 0.0036(3) 0.0003(4) 0.0010(4)
  O1 0.0482(14) 0.0538(13) 0.0693(17) 0.0027(11) 0.0147(13) 0.0123(12)
  O2 0.0435(12) 0.0475(11) 0.0701(16) 0.0065(9) 0.0002(14) 0.0074(12)
  O3 0.070(2) 0.107(2) 0.114(3) 0.0069(17) 0.0280(19) 0.060(2)
  C1 0.046(2) 0.0538(18) 0.058(2) -0.0078(16) 0.0092(17) -0.0044(16)
  C2 0.0366(18) 0.067(2) 0.069(2) 0.0003(16) 0.0099(18) -0.009(2)
  C3 0.0394(19) 0.0510(19) 0.064(2) 0.0011(14) -0.0060(17) -0.0088(15)
  C4 0.053(2) 0.080(2) 0.122(4) 0.023(2) 0.006(3) 0.008(3)
  C5 0.079(3) 0.076(2) 0.087(4) -0.004(2) 0.027(3) 0.012(2)
  C6 0.048(2) 0.058(2) 0.072(2) 0.0092(19) 0.0060(19) 0.021(2)
  C7 0.0419(18) 0.0599(18) 0.070(2) 0.0023(14) -0.001(2) -0.004(2)
  C8 0.058(3) 0.074(2) 0.084(3) -0.017(2) 0.000(2) 0.000(2)
  C9 0.103(4) 0.127(4) 0.109(4) -0.046(3) -0.021(4) -0.001(3)
  C10 0.071(3) 0.0524(19) 0.050(2) 0.0138(17) 0.0017(19) 0.0093(16)
  C11 0.077(3) 0.068(2) 0.047(2) 0.0158(17) 0.002(2) 0.0063(19)
  C12 0.104(4) 0.099(3) 0.054(3) 0.015(3) -0.009(3) 0.008(2)
  C13 0.059(2) 0.0484(18) 0.054(2) 0.0023(15) -0.0041(17) -0.0062(16)
  C14 0.135(5) 0.079(3) 0.045(2) 0.005(3) -0.002(3) -0.012(2)
  C15 0.082(3) 0.059(2) 0.092(3) 0.021(2) -0.004(3) -0.018(2)
  C16 0.068(3) 0.070(2) 0.106(3) -0.011(2) -0.017(3) -0.023(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
  Rh1 C6 . 1.797(4) y
  Rh1 O1 . 2.036(2) y
  Rh1 O2 . 2.082(2) y
  Rh1 P1 . 2.2387(8) y
  P1 C10 . 1.826(3) y
  P1 C7 . 1.834(3) y
  P1 C13 . 1.869(3) y
  O1 C1 . 1.272(4) y
  O2 C3 . 1.264(4) y
  O3 C6 . 1.141(4) y
  C1 C2 . 1.377(5) y
  C1 C5 . 1.490(5) y
  C2 C3 . 1.395(5) y
  C2 H2A . 0.930 ?
  C3 C4 . 1.500(5) y
  C4 H4A . 0.960 ?
  C4 H4B . 0.960 ?
  C4 H4C . 0.960 ?
  C5 H5A . 0.960 ?
  C5 H5B . 0.960 ?
  C5 H5C . 0.960 ?
  C7 C8 . 1.493(5) y
  C7 H7A . 0.970 ?
  C7 H7B . 0.970 ?
  C8 C9 . 1.267(7) y
  C8 H8A . 0.930 ?
  C9 H9A . 0.930 ?
  C9 H9B . 0.930 ?
  C10 C11 . 1.487(5) y
  C10 H10A . 0.970 ?
  C10 H10B . 0.970 ?
  C11 C12 . 1.270(6) y
  C11 H11A . 0.930 ?
  C12 H12A . 0.930 ?
  C12 H12B . 0.930 ?
  C13 C16 . 1.528(5) y
  C13 C15 . 1.529(5) y
  C13 C14 . 1.536(5) y
  C14 H14A . 0.960 ?
  C14 H14B . 0.960 ?
  C14 H14C . 0.960 ?
  C15 H15A . 0.960 ?
  C15 H15B . 0.960 ?
  C15 H15C . 0.960 ?
  C16 H16A . 0.960 ?
  C16 H16B . 0.960 ?
  C16 H16C . 0.960 ?
_cod_database_code 2202431