#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2008075.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_2008075
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  67
_journal_page_last  69
_publ_section_title
;
trans-Carbonylchlorobis(tri-p-tolylphosphine)rhodium(I).
;
loop_
_publ_author_name
  'Otto, Stefanus'
  'Mzamane, Sibusisiwe N.'
  'Roodt, Andreas'
_chemical_formula_moiety  '[Rh(CO)(Cl){P(p-C~6~H~4~CH~3~)~3~}~2~]'
_chemical_formula_sum  'C43 H42 Cl O P2 Rh'
_chemical_formula_iupac  '[RhCl(C21 H21 P)2 (CO)]'
_chemical_formula_weight  775.07
_symmetry_cell_setting  'Orthorhombic'
_symmetry_space_group_name_H-M  'P n a 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, z+1/2'
  'x+1/2, -y+1/2, z'
  '-x+1/2, y+1/2, z+1/2'
_cell_length_a  21.479(4)
_cell_length_b  10.569(2)
_cell_length_c  16.807(3)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  3815.4(12)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.349
_exptl_crystal_density_meas  1.313
_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 0.403725(12) 0.37121(3) 0.50160(2) 0.03217(8) Uani d . 1 . . Rh
  P1 0.48816(5) 0.48313(10) 0.55350(7) 0.0335(2) Uani d . 1 . . P
  P2 0.32311(5) 0.26019(10) 0.44045(6) 0.0311(2) Uani d . 1 . . P
  Cl 0.47073(5) 0.20252(12) 0.46843(9) 0.0534(3) Uani d . 1 . . Cl
  O1 0.31683(18) 0.5611(4) 0.5642(3) 0.0906(16) Uani d . 1 . . O
  C1 0.3508(2) 0.4898(5) 0.5379(3) 0.0532(13) Uani d . 1 . . C
  C11 0.46992(18) 0.6414(4) 0.5901(3) 0.0345(9) Uani d . 1 . . C
  C12 0.4787(2) 0.7494(4) 0.5447(3) 0.0406(10) Uani d . 1 . . C
  H12 0.4970 0.7423 0.4947 0.076(3) Uiso calc R 1 . . H
  C13 0.4611(2) 0.8672(4) 0.5719(3) 0.0474(11) Uani d . 1 . . C
  H13 0.4677 0.9378 0.5400 0.076(3) Uiso calc R 1 . . H
  C14 0.4339(2) 0.8820(4) 0.6460(3) 0.0430(10) Uani d . 1 . . C
  C141 0.4161(3) 1.0112(5) 0.6756(4) 0.0612(15) Uani d . 1 . . C
  H14A 0.4054 1.0642 0.6312 0.076(3) Uiso calc R 1 . . H
  H14B 0.4505 1.0478 0.7038 0.076(3) Uiso calc R 1 . . H
  H14C 0.3810 1.0042 0.7106 0.076(3) Uiso calc R 1 . . H
  C15 0.4249(2) 0.7747(5) 0.6911(3) 0.0490(12) Uani d . 1 . . C
  H15 0.4070 0.7823 0.7413 0.076(3) Uiso calc R 1 . . H
  C16 0.4415(2) 0.6565(5) 0.6639(3) 0.0465(11) Uani d . 1 . . C
  H16 0.4337 0.5858 0.6953 0.076(3) Uiso calc R 1 . . H
  C21 0.5327(2) 0.4155(4) 0.6354(3) 0.0370(10) Uani d . 1 . . C
  C22 0.5703(2) 0.4886(5) 0.6841(3) 0.0426(11) Uani d . 1 . . C
  H22 0.5742 0.5746 0.6737 0.076(3) Uiso calc R 1 . . H
  C23 0.6019(2) 0.4368(5) 0.7475(3) 0.0495(12) Uani d . 1 . . C
  H23 0.6270 0.4881 0.7791 0.076(3) Uiso calc R 1 . . H
  C24 0.5967(2) 0.3082(5) 0.7649(3) 0.0510(12) Uani d . 1 . . C
  C241 0.6294(3) 0.2504(6) 0.8358(4) 0.0783(19) Uani d . 1 . . C
  H24A 0.6084 0.2751 0.8838 0.076(3) Uiso calc R 1 . . H
  H24B 0.6717 0.2797 0.8376 0.076(3) Uiso calc R 1 . . H
  H24C 0.6290 0.1599 0.8312 0.076(3) Uiso calc R 1 . . H
  C25 0.5590(3) 0.2359(5) 0.7160(3) 0.0612(15) Uani d . 1 . . C
  H25 0.5545 0.1500 0.7266 0.076(3) Uiso calc R 1 . . H
  C26 0.5279(3) 0.2876(4) 0.6522(3) 0.0531(13) Uani d . 1 . . C
  H26 0.5034 0.2361 0.6200 0.076(3) Uiso calc R 1 . . H
  C31 0.54342(19) 0.5167(4) 0.4741(3) 0.0369(10) Uani d . 1 . . C
  C32 0.5193(2) 0.5332(5) 0.3985(3) 0.0458(11) Uani d . 1 . . C
  H32 0.4774 0.5168 0.3892 0.076(3) Uiso calc R 1 . . H
  C33 0.5570(2) 0.5738(5) 0.3361(3) 0.0520(13) Uani d . 1 . . C
  H33 0.5395 0.5879 0.2863 0.076(3) Uiso calc R 1 . . H
  C34 0.6195(2) 0.5934(4) 0.3473(3) 0.0459(11) Uani d . 1 . . C
  C341 0.6592(3) 0.6378(6) 0.2788(4) 0.0677(16) Uani d . 1 . . C
  H34A 0.6389 0.7071 0.2525 0.076(3) Uiso calc R 1 . . H
  H34B 0.6649 0.5695 0.2418 0.076(3) Uiso calc R 1 . . H
  H34C 0.6990 0.6649 0.2984 0.076(3) Uiso calc R 1 . . H
  C35 0.6438(2) 0.5736(5) 0.4221(3) 0.0511(12) Uani d . 1 . . C
  H35 0.6861 0.5862 0.4305 0.076(3) Uiso calc R 1 . . H
  C36 0.60679(19) 0.5354(5) 0.4852(3) 0.0475(13) Uani d . 1 . . C
  H36 0.6245 0.5222 0.5350 0.076(3) Uiso calc R 1 . . H
  C41 0.24955(19) 0.3436(4) 0.4237(3) 0.0354(10) Uani d . 1 . . C
  C42 0.2502(2) 0.4685(5) 0.4010(3) 0.0471(12) Uani d . 1 . . C
  H42 0.2883 0.5087 0.3932 0.076(3) Uiso calc R 1 . . H
  C43 0.1959(2) 0.5357(5) 0.3896(3) 0.0539(13) Uani d . 1 . . C
  H43 0.1980 0.6204 0.3750 0.076(3) Uiso calc R 1 . . H
  C44 0.1384(2) 0.4792(5) 0.3994(3) 0.0483(13) Uani d . 1 . . C
  C441 0.0785(3) 0.5534(6) 0.3912(4) 0.0708(18) Uani d . 1 . . C
  H44A 0.0557 0.5493 0.4402 0.076(3) Uiso calc R 1 . . H
  H44B 0.0539 0.5180 0.3491 0.076(3) Uiso calc R 1 . . H
  H44C 0.0880 0.6401 0.3791 0.076(3) Uiso calc R 1 . . H
  C45 0.1374(2) 0.3522(5) 0.4184(3) 0.0522(13) Uani d . 1 . . C
  H45 0.0994 0.3107 0.4233 0.076(3) Uiso calc R 1 . . H
  C46 0.1920(2) 0.2855(4) 0.4302(3) 0.0474(12) Uani d . 1 . . C
  H46 0.1900 0.1999 0.4427 0.076(3) Uiso calc R 1 . . H
  C51 0.30002(15) 0.1325(4) 0.5056(4) 0.0335(8) Uani d . 1 . . C
  C52 0.2686(2) 0.1612(5) 0.5761(3) 0.0503(12) Uani d . 1 . . C
  H52 0.2588 0.2448 0.5879 0.076(3) Uiso calc R 1 . . H
  C53 0.2520(3) 0.0672(6) 0.6282(3) 0.0630(15) Uani d . 1 . . C
  H53 0.2306 0.0885 0.6743 0.076(3) Uiso calc R 1 . . H
  C54 0.2661(2) -0.0573(5) 0.6142(4) 0.0562(14) Uani d . 1 . . C
  C541 0.2493(3) -0.1584(6) 0.6742(5) 0.087(2) Uani d . 1 . . C
  H54A 0.2185 -0.2138 0.6518 0.076(3) Uiso calc R 1 . . H
  H54B 0.2328 -0.1193 0.7213 0.076(3) Uiso calc R 1 . . H
  H54C 0.2858 -0.2063 0.6876 0.076(3) Uiso calc R 1 . . H
  C55 0.2980(2) -0.0859(4) 0.5465(3) 0.0497(12) Uani d . 1 . . C
  H55 0.3086 -0.1697 0.5364 0.076(3) Uiso calc R 1 . . H
  C56 0.3150(2) 0.0065(4) 0.4922(3) 0.0403(10) Uani d . 1 . . C
  H56 0.3367 -0.0160 0.4465 0.076(3) Uiso calc R 1 . . H
  C61 0.33741(19) 0.1870(4) 0.3437(3) 0.0337(9) Uani d . 1 . . C
  C62 0.2935(2) 0.1069(4) 0.3093(3) 0.0416(11) Uani d . 1 . . C
  H62 0.2570 0.0879 0.3367 0.076(3) Uiso calc R 1 . . H
  C63 0.3036(2) 0.0554(5) 0.2349(3) 0.0481(12) Uani d . 1 . . C
  H63 0.2737 0.0022 0.2131 0.076(3) Uiso calc R 1 . . H
  C64 0.3567(2) 0.0809(5) 0.1924(3) 0.0498(12) Uani d . 1 . . C
  C641 0.3650(3) 0.0287(7) 0.1088(3) 0.0738(19) Uani d . 1 . . C
  H64A 0.3491 -0.0560 0.1065 0.076(3) Uiso calc R 1 . . H
  H64B 0.4085 0.0284 0.0954 0.076(3) Uiso calc R 1 . . H
  H64C 0.3428 0.0810 0.0717 0.076(3) Uiso calc R 1 . . H
  C65 0.4001(2) 0.1603(5) 0.2263(3) 0.0489(12) Uani d . 1 . . C
  H65 0.4363 0.1793 0.1983 0.076(3) Uiso calc R 1 . . H
  C66 0.3912(2) 0.2127(4) 0.3010(3) 0.0424(11) Uani d . 1 . . C
  H66 0.4215 0.2655 0.3226 0.076(3) 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
  Rh 0.02763(13) 0.03187(13) 0.03700(14) -0.00045(13) 0.00013(19) -0.0019(2)
  P1 0.0316(5) 0.0341(6) 0.0350(6) -0.0019(4) -0.0017(5) 0.0010(5)
  P2 0.0279(5) 0.0317(5) 0.0336(5) -0.0013(4) 0.0030(4) -0.0001(5)
  Cl 0.0436(6) 0.0511(7) 0.0655(7) 0.0145(5) -0.0085(6) -0.0149(6)
  O1 0.053(2) 0.094(3) 0.125(4) 0.025(2) -0.006(3) -0.061(3)
  C1 0.041(2) 0.053(3) 0.066(3) 0.000(2) -0.008(2) -0.020(3)
  C11 0.0298(19) 0.036(2) 0.037(2) -0.0024(17) -0.0001(17) 0.0010(19)
  C12 0.042(2) 0.042(2) 0.038(2) 0.002(2) 0.006(2) 0.005(2)
  C13 0.047(3) 0.041(2) 0.054(3) -0.001(2) -0.001(2) 0.011(2)
  C14 0.041(2) 0.041(2) 0.047(3) -0.002(2) -0.007(2) -0.006(2)
  C141 0.071(4) 0.048(3) 0.065(4) 0.004(3) -0.007(3) -0.013(3)
  C15 0.054(3) 0.049(3) 0.044(3) -0.001(2) 0.007(2) -0.007(2)
  C16 0.058(3) 0.042(3) 0.040(3) -0.002(2) 0.008(2) 0.002(2)
  C21 0.037(2) 0.040(2) 0.034(2) 0.0000(19) -0.0028(19) 0.0033(19)
  C22 0.043(2) 0.041(3) 0.044(3) -0.002(2) -0.006(2) 0.002(2)
  C23 0.044(3) 0.056(3) 0.048(3) -0.001(2) -0.009(2) -0.001(2)
  C24 0.054(3) 0.057(3) 0.042(3) 0.012(3) -0.005(2) 0.004(2)
  C241 0.091(4) 0.079(4) 0.065(4) 0.016(4) -0.028(4) 0.010(4)
  C25 0.080(4) 0.046(3) 0.057(3) 0.001(3) -0.016(3) 0.004(3)
  C26 0.068(3) 0.040(3) 0.051(3) -0.003(2) -0.015(3) -0.003(2)
  C31 0.034(2) 0.041(2) 0.036(2) 0.0031(18) 0.0005(17) -0.0018(18)
  C32 0.039(2) 0.061(3) 0.037(3) -0.006(2) -0.004(2) -0.003(2)
  C33 0.054(3) 0.066(3) 0.036(3) 0.001(3) -0.002(2) -0.006(2)
  C34 0.048(3) 0.043(3) 0.046(3) 0.005(2) 0.012(2) -0.007(2)
  C341 0.061(3) 0.079(4) 0.063(4) -0.002(3) 0.024(3) -0.004(3)
  C35 0.029(2) 0.065(3) 0.060(3) 0.003(2) 0.003(2) 0.006(3)
  C36 0.036(2) 0.059(3) 0.047(4) 0.0026(19) -0.0032(19) 0.008(2)
  C41 0.034(2) 0.038(2) 0.034(2) 0.0018(18) 0.0029(18) -0.0026(19)
  C42 0.040(3) 0.052(3) 0.050(3) 0.001(2) 0.007(2) 0.013(2)
  C43 0.053(3) 0.050(3) 0.059(3) 0.013(3) 0.007(3) 0.018(3)
  C44 0.043(3) 0.060(3) 0.042(3) 0.019(2) 0.002(2) 0.001(2)
  C441 0.062(3) 0.091(5) 0.060(4) 0.034(3) 0.005(3) 0.018(3)
  C45 0.029(2) 0.061(3) 0.066(3) 0.002(2) 0.001(2) -0.002(3)
  C46 0.036(2) 0.040(2) 0.066(3) -0.003(2) -0.002(2) -0.001(2)
  C51 0.0304(16) 0.0349(18) 0.0351(19) -0.0016(16) 0.007(3) 0.002(2)
  C52 0.060(3) 0.043(3) 0.049(3) 0.003(2) 0.013(3) 0.003(2)
  C53 0.068(4) 0.071(4) 0.050(3) 0.005(3) 0.029(3) 0.011(3)
  C54 0.048(3) 0.058(3) 0.063(3) -0.007(3) 0.008(3) 0.021(3)
  C541 0.083(5) 0.075(4) 0.104(6) 0.004(4) 0.033(4) 0.042(4)
  C55 0.051(3) 0.036(2) 0.062(3) -0.002(2) -0.009(3) 0.007(2)
  C56 0.045(2) 0.036(2) 0.040(3) -0.0004(17) 0.003(2) 0.003(2)
  C61 0.035(2) 0.033(2) 0.033(2) 0.0025(18) 0.0038(18) 0.0025(19)
  C62 0.041(2) 0.051(3) 0.032(2) -0.003(2) 0.0038(19) 0.001(2)
  C63 0.053(3) 0.051(3) 0.040(3) -0.013(2) -0.003(2) -0.004(2)
  C64 0.061(3) 0.054(3) 0.034(2) 0.010(3) 0.001(2) -0.002(2)
  C641 0.089(5) 0.091(5) 0.041(3) 0.003(4) 0.006(3) -0.018(3)
  C65 0.046(3) 0.060(3) 0.040(2) 0.001(2) 0.011(2) 0.002(2)
  C66 0.039(2) 0.043(3) 0.045(3) -0.001(2) 0.004(2) -0.001(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
  Rh C1 . 1.798(5) Yes
  Rh P2 . 2.3305(11) Yes
  Rh P1 . 2.3344(11) Yes
  Rh Cl . 2.3581(12) Yes
  P1 C31 . 1.821(4) Yes
  P1 C21 . 1.822(4) Yes
  P1 C11 . 1.825(4) Yes
  P2 C51 . 1.808(5) Yes
  P2 C61 . 1.827(4) Yes
  P2 C41 . 1.831(4) Yes
  O1 C1 . 1.139(6) Yes
  C11 C12 . 1.386(6) ?
  C11 C16 . 1.392(6) ?
  C12 C13 . 1.379(6) ?
  C13 C14 . 1.384(7) ?
  C14 C15 . 1.378(7) ?
  C14 C141 . 1.503(7) ?
  C15 C16 . 1.377(7) ?
  C21 C22 . 1.385(6) ?
  C21 C26 . 1.385(6) ?
  C22 C23 . 1.378(7) ?
  C23 C24 . 1.395(8) ?
  C24 C25 . 1.384(7) ?
  C24 C241 . 1.513(7) ?
  C25 C26 . 1.378(7) ?
  C31 C32 . 1.383(6) ?
  C31 C36 . 1.388(6) ?
  C32 C33 . 1.392(7) ?
  C33 C34 . 1.373(7) ?
  C34 C35 . 1.376(7) ?
  C34 C341 . 1.507(7) ?
  C35 C36 . 1.384(7) ?
  C41 C42 . 1.374(6) ?
  C41 C46 . 1.384(6) ?
  C42 C43 . 1.380(7) ?
  C43 C44 . 1.381(7) ?
  C44 C45 . 1.380(7) ?
  C44 C441 . 1.513(7) ?
  C45 C46 . 1.381(6) ?
  C51 C56 . 1.388(5) ?
  C51 C52 . 1.397(8) ?
  C52 C53 . 1.371(7) ?
  C53 C54 . 1.370(8) ?
  C54 C55 . 1.362(8) ?
  C54 C541 . 1.513(8) ?
  C55 C56 . 1.386(7) ?
  C61 C66 . 1.388(6) ?
  C61 C62 . 1.393(6) ?
  C62 C63 . 1.381(7) ?
  C63 C64 . 1.372(7) ?
  C64 C65 . 1.379(7) ?
  C64 C641 . 1.520(7) ?
  C65 C66 . 1.385(7) ?
_cod_database_code 2008075