#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200539.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_2200539
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  m352
_journal_page_last  m354
_publ_section_title
;
Carbonyl(ferrocenyldiphenylphosphine)(tropolonato)rhodium(I)
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
  'Steyl, Gideon'
  'Otto, Stefanus'
  'Roodt, Andreas'
_chemical_formula_moiety  'C30 H24 Fe1 O3 P1 Rh1'
_chemical_formula_sum            'C30 H24 Fe O3 P Rh'
_[local]_cod_chemical_formula_sum_orig 'C30 H24 Fe1 O3 P1 Rh1'
_chemical_formula_iupac  '[Rh (C7 H5 O2) (C22 H19 Fe P) (CO)]'
_chemical_formula_weight  622.22
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  11.3122(7)
_cell_length_b  16.2035(9)
_cell_length_c  14.2663(8)
_cell_angle_alpha  90
_cell_angle_beta  104.046(10)
_cell_angle_gamma  90
_cell_volume  2536.8(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.629
_exptl_crystal_density_meas  1.630
_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
  Rh  .570333(12)  .409827(10)  .619893(10)  .03996(5) Uani d . 1 . . Rh
  Fe  .74080(2)  .609115(18)  .83402(2)  .04377(8) Uani d . 1 . . Fe
  P  .54850(4)  .43830(3)  .76838(4)  .04003(11) Uani d . 1 . . P
  O3  .75679(13)  .40344(11)  .65573(11)  .0603(4) Uani d . 1 . . O
  O2  .60919(13)  .38214(10)  .48790(10)  .0518(3) Uani d . 1 . . O
  C3  .80659(19)  .39383(14)  .58372(16)  .0508(5) Uani d . 1 . . C
  C4  .9331(2)  .3953(2)  .6029(2)  .0735(8) Uani d . 1 . . C
  H4  .9717  .4036  .6676  .0797(19) Uiso calc R 1 . . H
  C5 1.0116(2)  .3864(2)  .5430(2)  .0904(10) Uani d . 1 . . C
  H5 1.0941  .3893  .5735  .0797(19) Uiso calc R 1 . . H
  C6  .9857(3)  .3742(2)  .4466(3)  .0949(11) Uani d . 1 . . C
  H6 1.0521  .3683  .4194  .0797(19) Uiso calc R 1 . . H
  C7  .8722(3)  .3695(2)  .3838(2)  .0856(9) Uani d . 1 . . C
  H7  .8724  .3632  .3190  .0797(19) Uiso calc R 1 . . H
  C8  .7586(2)  .37284(19)  .40271(18)  .0693(7) Uani d . 1 . . C
  H8  .6941  .3682  .3483  .0797(19) Uiso calc R 1 . . H
  C2  .72321(19)  .38201(13)  .49018(15)  .0481(5) Uani d . 1 . . C
  C1  .40782(19)  .41923(13)  .57321(15)  .0463(4) Uani d . 1 . . C
  O1  .30587(14)  .42580(11)  .53975(14)  .0673(5) Uani d . 1 . . O
  C11  .39501(18)  .42413(14)  .78808(15)  .0485(5) Uani d . 1 . . C
  C12  .3303(2)  .48760(17)  .81636(17)  .0583(6) Uani d . 1 . . C
  H12  .3629  .5406  .8238  .0797(19) Uiso calc R 1 . . H
  C13  .2156(2)  .4727(2)  .83403(19)  .0737(8) Uani d . 1 . . C
  H13  .1728  .5158  .8535  .0797(19) Uiso calc R 1 . . H
  C14  .1669(2)  .3961(2)  .8230(2)  .0800(9) Uani d . 1 . . C
  H14  .0914  .3862  .8360  .0797(19) Uiso calc R 1 . . H
  C15  .2293(3)  .3326(2)  .7924(2)  .0861(9) Uani d . 1 . . C
  H15  .1947  .2803  .7832  .0797(19) Uiso calc R 1 . . H
  C16  .3433(2)  .34595(18)  .7751(2)  .0715(7) Uani d . 1 . . C
  H16  .3850  .3026  .7549  .0797(19) Uiso calc R 1 . . H
  C21  .64010(18)  .37610(13)  .86772(15)  .0446(4) Uani d . 1 . . C
  C22  .6066(2)  .36832(16)  .95464(17)  .0611(6) Uani d . 1 . . C
  H22  .5360  .3939  .9624  .0797(19) Uiso calc R 1 . . H
  C23  .6775(3)  .32272(17) 1.03030(18)  .0680(7) Uani d . 1 . . C
  H23  .6544  .3180 1.0883  .0797(19) Uiso calc R 1 . . H
  C24  .7821(2)  .28451(16) 1.01927(18)  .0655(6) Uani d . 1 . . C
  H24  .8302  .2546 1.0700  .0797(19) Uiso calc R 1 . . H
  C25  .8149(2)  .29079(17)  .93319(19)  .0663(6) Uani d . 1 . . C
  H25  .8849  .2644  .9254  .0797(19) Uiso calc R 1 . . H
  C26  .7444(2)  .33635(15)  .85749(16)  .0546(5) Uani d . 1 . . C
  H26  .7676  .3402  .7994  .0797(19) Uiso calc R 1 . . H
  C31  .58254(16)  .54313(12)  .80681(13)  .0404(4) Uani d . 1 . . C
  C32  .57133(17)  .61243(13)  .74251(15)  .0456(4) Uani d . 1 . . C
  H32  .5535  .6099  .6754  .0797(19) Uiso calc R 1 . . H
  C33  .5922(2)  .68529(14)  .79899(17)  .0544(5) Uani d . 1 . . C
  H33  .5902  .7388  .7751  .0797(19) Uiso calc R 1 . . H
  C34  .6165(2)  .66308(15)  .89754(17)  .0571(5) Uani d . 1 . . C
  H34  .6328  .6994  .9496  .0797(19) Uiso calc R 1 . . H
  C35  .6116(2)  .57584(14)  .90337(15)  .0510(5) Uani d . 1 . . C
  H35  .6250  .5450  .9600  .0797(19) Uiso calc R 1 . . H
  C41A  .8865(12)  .5283(8)  .8392(11)  .062(2) Uani d PDU  .611(18) A 1 C
  H41A  .8851  .4709  .8406  .0797(19) Uiso calc PR  .611(18) A 1 H
  C42A  .8684(8)  .5789(9)  .7561(7)  .065(3) Uani d PDU  .611(18) A 1 C
  H42A  .8508  .5604  .6925  .0797(19) Uiso calc PR  .611(18) A 1 H
  C43A  .8815(8)  .6607(8)  .7854(13)  .075(4) Uani d PDU  .611(18) A 1 C
  H43A  .8751  .7057  .7439  .0797(19) Uiso calc PR  .611(18) A 1 H
  C44A  .9055(9)  .6660(7)  .8855(14)  .083(5) Uani d PDU  .611(18) A 1 C
  H44A  .9178  .7143  .9219  .0797(19) Uiso calc PR  .611(18) A 1 H
  C45A  .9078(14)  .5839(10)  .9223(7)  .078(4) Uani d PDU  .611(18) A 1 C
  H45A  .9205  .5688  .9869  .0797(19) Uiso calc PR  .611(18) A 1 H
  C45B  .899(2)  .5532(14)  .898(2)  .106(9) Uani d PU  .389(18) A 2 C
  H45B  .9122  .5095  .9414  .0797(19) Uiso calc PR  .389(18) A 2 H
  C41B  .8744(17)  .5460(12)  .807(3)  .097(11) Uani d P  .389(18) A 2 C
  H41B  .8626  .4960  .7738  .0797(19) Uiso calc PR  .389(18) A 2 H
  C42B  .8681(13)  .6206(19)  .7645(11)  .080(7) Uani d P  .389(18) A 2 C
  H42B  .8539  .6298  .6984  .0797(19) Uiso calc PR  .389(18) A 2 H
  C44B  .9024(18)  .637(2)  .9232(12)  .090(8) Uani d P  .389(18) A 2 C
  H44B  .9132  .6596  .9848  .0797(19) Uiso calc PR  .389(18) A 2 H
  C43B  .8859(17)  .6805(10)  .8337(17)  .065(5) Uani d P  .389(18) A 2 C
  H43B  .8870  .7373  .8245  .0797(19) Uiso calc PR  .389(18) A 2 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
  Rh  .03272(7)  .04817(9)  .03841(8)  .00099(6)  .00753(6)  -.00086(6)
  Fe  .03644(14)  .05011(17)  .04330(15)  -.00207(11)  .00686(12)  .00505(12)
  P  .0332(2)  .0491(3)  .0382(2)  -.00113(19)  .00939(19)  .0018(2)
  O3  .0360(7)  .1023(13)  .0419(8)  -.0010(8)  .0081(6)  .0028(8)
  O2  .0423(7)  .0705(10)  .0411(7)  .0096(7)  .0070(6)  -.0053(7)
  C3  .0398(10)  .0653(14)  .0485(11)  .0043(9)  .0132(9)  .0126(10)
  C4  .0407(11)  .121(2)  .0595(15)  .0028(13)  .0142(11)  .0178(15)
  C5  .0461(13)  .145(3)  .087(2)  .0077(16)  .0303(14)  .032(2)
  C6  .0714(19)  .137(3)  .093(2)  .0220(19)  .0523(18)  .029(2)
  C7  .088(2)  .115(3)  .0670(17)  .0249(19)  .0440(16)  .0135(17)
  C8  .0665(15)  .0939(19)  .0499(13)  .0203(14)  .0190(12)  .0007(13)
  C2  .0489(11)  .0523(12)  .0447(11)  .0119(9)  .0141(9)  .0057(9)
  C1  .0453(11)  .0448(11)  .0483(11)  .0002(8)  .0105(9)  -.0013(9)
  O1  .0363(8)  .0780(12)  .0812(12)  .0024(7)  .0021(8)  .0043(9)
  C11  .0358(9)  .0680(14)  .0415(10)  -.0044(9)  .0092(8)  .0078(9)
  C12  .0432(11)  .0782(16)  .0555(13)  .0026(11)  .0160(10)  .0039(11)
  C13  .0408(12)  .121(2)  .0628(15)  .0057(14)  .0189(11)  .0026(15)
  C14  .0399(12)  .141(3)  .0603(15)  -.0135(15)  .0144(11)  .0204(17)
  C15  .0575(15)  .099(2)  .100(2)  -.0277(16)  .0151(15)  .0195(18)
  C16  .0528(13)  .0746(17)  .0884(19)  -.0130(12)  .0195(13)  .0047(15)
  C21  .0424(10)  .0455(11)  .0438(10)  -.0032(8)  .0063(8)  .0028(8)
  C22  .0608(14)  .0721(16)  .0539(13)  .0085(12)  .0205(11)  .0155(11)
  C23  .0788(17)  .0744(17)  .0511(14)  .0045(14)  .0162(12)  .0173(12)
  C24  .0721(16)  .0589(14)  .0548(14)  .0028(12)  -.0053(12)  .0104(11)
  C25  .0580(14)  .0723(16)  .0635(15)  .0187(12)  .0050(12)  .0023(12)
  C26  .0530(12)  .0621(14)  .0476(12)  .0082(10)  .0101(10)  .0014(10)
  C31  .0347(9)  .0490(11)  .0386(9)  .0000(8)  .0111(7)  .0020(8)
  C32  .0363(9)  .0561(12)  .0424(10)  .0052(8)  .0058(8)  .0048(9)
  C33  .0485(11)  .0504(12)  .0643(14)  .0055(9)  .0137(10)  .0031(10)
  C34  .0572(13)  .0621(14)  .0561(13)  -.0060(10)  .0215(11)  -.0124(11)
  C35  .0539(12)  .0614(13)  .0410(10)  -.0080(10)  .0177(9)  -.0007(9)
  C41A  .042(4)  .054(4)  .094(6)  .010(3)  .026(4)  .013(4)
  C42A  .049(3)  .083(8)  .073(4)  -.002(5)  .035(3)  -.004(4)
  C43A  .048(4)  .067(7)  .118(12)  -.002(5)  .034(7)  .025(7)
  C44A  .040(3)  .073(6)  .124(12)  -.009(4)  -.002(8)  -.029(8)
  C45A  .057(5)  .103(11)  .064(3)  .025(8)  -.007(3)  -.002(6)
  C45B  .051(6)  .081(13)  .16(2)  .013(10)  -.013(16)  .036(13)
  C41B  .040(5)  .050(10)  .19(3)  .002(6)  .015(15)  -.008(12)
  C42B  .056(5)  .12(2)  .072(6)  -.010(14)  .032(4)  -.035(13)
  C44B  .043(6)  .15(2)  .071(7)  -.014(11)  -.002(6)  -.007(12)
  C43B  .051(7)  .058(6)  .093(15)  -.015(5)  .028(9)  -.010(7)
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
  Rh C1 . 1.803(2) YES
  Rh O3 . 2.0487(14) YES
  Rh O2 . 2.0838(14) YES
  Rh P . 2.2395(5) YES
  Fe C35 . 2.026(2) ?
  Fe C31 . 2.0400(19) ?
  Fe C32 . 2.041(2) ?
  Fe C34 . 2.045(2) ?
  Fe C33 . 2.047(2) ?
  P C31 . 1.798(2) ?
  P C11 . 1.8394(19) ?
  P C21 . 1.840(2) ?
  O3 C3 . 1.295(3) ?
  O2 C2 . 1.282(2) ?
  C3 C4 . 1.390(3) ?
  C3 C2 . 1.448(3) ?
  C4 C5 . 1.381(3) ?
  C4 H4 .  .9300 ?
  C5 C6 . 1.350(5) ?
  C5 H5 .  .9300 ?
  C6 C7 . 1.378(5) ?
  C6 H6 .  .9300 ?
  C7 C8 . 1.377(4) ?
  C7 H7 .  .9300 ?
  C8 C2 . 1.408(3) ?
  C8 H8 .  .9300 ?
  C1 O1 . 1.141(2) YES
  C11 C12 . 1.378(3) ?
  C11 C16 . 1.389(3) ?
  C12 C13 . 1.401(3) ?
  C12 H12 .  .9300 ?
  C13 C14 . 1.352(4) ?
  C13 H13 .  .9300 ?
  C14 C15 . 1.377(5) ?
  C14 H14 .  .9300 ?
  C15 C16 . 1.387(4) ?
  C15 H15 .  .9300 ?
  C16 H16 .  .9300 ?
  C21 C26 . 1.383(3) ?
  C21 C22 . 1.387(3) ?
  C22 C23 . 1.391(3) ?
  C22 H22 .  .9300 ?
  C23 C24 . 1.377(4) ?
  C23 H23 .  .9300 ?
  C24 C25 . 1.370(4) ?
  C24 H24 .  .9300 ?
  C25 C26 . 1.389(3) ?
  C25 H25 .  .9300 ?
  C26 H26 .  .9300 ?
  C31 C32 . 1.436(3) ?
  C31 C35 . 1.438(3) ?
  C32 C33 . 1.416(3) ?
  C32 H32 .  .9300 ?
  C33 C34 . 1.412(3) ?
  C33 H33 .  .9300 ?
  C34 C35 . 1.418(3) ?
  C34 H34 .  .9300 ?
  C35 H35 .  .9300 ?
  C41A C42A . 1.414(13) ?
  C41A C45A . 1.463(19) ?
  C41A H41A .  .9300 ?
  C42A C43A . 1.387(10) ?
  C42A H42A .  .9300 ?
  C43A C44A . 1.390(11) ?
  C43A H43A .  .9300 ?
  C44A C45A . 1.428(14) ?
  C44A H44A .  .9300 ?
  C45A H45A .  .9300 ?
  C45B C41B . 1.26(3) ?
  C45B C44B . 1.41(3) ?
  C45B H45B .  .9300 ?
  C41B C42B . 1.35(2) ?
  C41B H41B .  .9300 ?
  C42B C43B . 1.364(17) ?
  C42B H42B .  .9300 ?
  C44B C43B . 1.43(2) ?
  C44B H44B .  .9300 ?
  C43B H43B .  .9300 ?
_cod_database_code 2200539