#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/15/4061562.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_4061562
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0503489
_journal_year                    2005
_chemical_formula_sum            'C55 H51 B F24 P3 Rh'
_chemical_formula_weight         1374.59
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.974(5)
_cell_length_b                   18.245(4)
_cell_length_c                   25.181(5)
_cell_measurement_temperature    150(2)
_cell_volume                     11474(4)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.592
_cod_database_code               4061562
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.206041(12) 0.750695(16) 0.486977(11) 0.02840(11) Uani 1 1 d . . .
P1 P 0.10339(4) 0.75314(5) 0.49280(4) 0.0310(2) Uani 1 1 d . . .
P2 P 0.18975(4) 0.76094(5) 0.58554(4) 0.0308(2) Uani 1 1 d . . .
P3 P 0.18888(4) 0.88661(5) 0.49705(4) 0.0312(2) Uani 1 1 d . . .
F1 F 0.05809(15) 0.16024(15) 0.01702(10) 0.0680(9) Uani 1 1 d . . .
F2 F 0.07225(10) 0.09611(12) 0.08663(10) 0.0470(6) Uani 1 1 d . . .
F3 F -0.00518(10) 0.13821(14) 0.07233(11) 0.0539(7) Uani 1 1 d . . .
F4 F 0.0997(2) 0.47823(16) 0.10448(14) 0.0547(13) Uani 0.807(8) 1 d P A 1
F4A F 0.1530(6) 0.4298(8) 0.0899(7) 0.045(4) Uiso 0.193(8) 1 d P A 2
F5 F 0.14631(17) 0.41563(19) 0.0513(3) 0.088(2) Uani 0.807(8) 1 d P A 1
F5A F 0.1019(6) 0.4107(7) 0.0252(5) 0.033(4) Uiso 0.193(8) 1 d P A 2
F6 F 0.06569(19) 0.4368(2) 0.03451(15) 0.0691(17) Uani 0.807(8) 1 d P A 1
F6A F 0.0722(7) 0.4699(10) 0.0913(7) 0.053(5) Uiso 0.193(8) 1 d P A 2
F7 F 0.10193(13) 0.55034(17) 0.39242(13) 0.0731(9) Uani 1 1 d . . .
F8 F 0.06275(19) 0.4751(2) 0.43844(13) 0.1055(14) Uani 1 1 d U . .
F9 F 0.13705(19) 0.4481(2) 0.40486(19) 0.1442(19) Uani 1 1 d U . .
F10 F -0.07756(12) 0.54426(16) 0.29702(13) 0.0708(9) Uani 1 1 d . . .
F11 F -0.05347(11) 0.52024(18) 0.21794(12) 0.0663(9) Uani 1 1 d . . .
F12 F -0.09847(9) 0.44342(14) 0.26101(12) 0.0527(7) Uani 1 1 d . . .
F13 F 0.26783(12) 0.38488(16) 0.21058(11) 0.0624(8) Uani 1 1 d . . .
F14 F 0.26880(12) 0.39397(15) 0.29386(12) 0.0665(8) Uani 1 1 d . . .
F15 F 0.32177(11) 0.31983(16) 0.25617(17) 0.0824(11) Uani 1 1 d . . .
F16 F 0.26894(9) 0.06930(14) 0.28242(13) 0.0577(8) Uani 1 1 d . . .
F17 F 0.19092(10) 0.05081(12) 0.31401(11) 0.0481(6) Uani 1 1 d . . .
F18 F 0.20304(13) 0.04489(14) 0.23091(11) 0.0600(8) Uani 1 1 d . . .
F19 F -0.11249(11) 0.1505(2) 0.21490(11) 0.0742(10) Uani 1 1 d . . .
F20 F -0.14477(9) 0.15098(19) 0.29278(12) 0.0642(8) Uani 1 1 d . . .
F21 F -0.10892(12) 0.05452(16) 0.26291(14) 0.0707(9) Uani 1 1 d . . .
F22 F -0.00605(12) 0.07918(18) 0.43478(11) 0.0731(10) Uani 1 1 d . . .
F23 F 0.07516(12) 0.09681(18) 0.41369(11) 0.0676(9) Uani 1 1 d . . .
F24 F 0.03020(14) 0.18342(15) 0.44603(10) 0.0678(9) Uani 1 1 d . . .
C1 C 0.13694(15) 0.8329(2) 0.47105(14) 0.0286(8) Uani 1 1 d . . .
C2 C 0.21147(14) 0.8418(2) 0.55399(15) 0.0293(8) Uani 1 1 d . . .
C3 C 0.13484(15) 0.7244(2) 0.55082(15) 0.0288(8) Uani 1 1 d . B .
C4 C 0.10944(15) 0.8669(2) 0.42028(15) 0.0339(9) Uani 1 1 d . . .
C5 C 0.09565(18) 0.8104(2) 0.37747(16) 0.0433(10) Uani 1 1 d . . .
H5A H 0.0734 0.8335 0.3501 0.065 Uiso 1 1 calc R . .
H5B H 0.0760 0.7696 0.3936 0.065 Uiso 1 1 calc R . .
H5C H 0.1287 0.7921 0.3613 0.065 Uiso 1 1 calc R . .
C6 C 0.05708(17) 0.9012(2) 0.44077(18) 0.0439(10) Uani 1 1 d . . .
H6A H 0.0381 0.9246 0.4112 0.066 Uiso 1 1 calc R . .
H6B H 0.0654 0.9380 0.4679 0.066 Uiso 1 1 calc R . .
H6C H 0.0344 0.8628 0.4562 0.066 Uiso 1 1 calc R . .
C7 C 0.14259(18) 0.9283(2) 0.39490(17) 0.0446(11) Uani 1 1 d . . .
H7A H 0.1777 0.9090 0.3845 0.067 Uiso 1 1 calc R . .
H7B H 0.1473 0.9681 0.4205 0.067 Uiso 1 1 calc R . .
H7C H 0.1239 0.9468 0.3634 0.067 Uiso 1 1 calc R . .
C8 C 0.25887(16) 0.8818(2) 0.58201(16) 0.0375(9) Uani 1 1 d . . .
C9 C 0.30076(18) 0.9086(3) 0.5414(2) 0.0565(13) Uani 1 1 d . . .
H9A H 0.3168 0.8663 0.5235 0.085 Uiso 1 1 calc R . .
H9B H 0.3287 0.9364 0.5599 0.085 Uiso 1 1 calc R . .
H9C H 0.2833 0.9402 0.5151 0.085 Uiso 1 1 calc R . .
C10 C 0.2343(2) 0.9481(3) 0.6103(2) 0.0540(13) Uani 1 1 d . . .
H10A H 0.2626 0.9753 0.6287 0.081 Uiso 1 1 calc R . .
H10B H 0.2076 0.9313 0.6360 0.081 Uiso 1 1 calc R . .
H10C H 0.2171 0.9801 0.5841 0.081 Uiso 1 1 calc R . .
C11 C 0.28788(17) 0.8341(3) 0.62382(17) 0.0444(10) Uani 1 1 d . . .
H11A H 0.3029 0.7906 0.6066 0.067 Uiso 1 1 calc R . .
H11B H 0.2623 0.8189 0.6512 0.067 Uiso 1 1 calc R . .
H11C H 0.3168 0.8626 0.6402 0.067 Uiso 1 1 calc R . .
C12 C 0.10954(17) 0.6549(2) 0.57723(16) 0.0360(9) Uani 1 1 d . . .
C13 C 0.1541(4) 0.6003(5) 0.5958(5) 0.048(2) Uani 0.568(14) 1 d P B 1
H13A H 0.1375 0.5587 0.6142 0.073 Uiso 0.568(14) 1 calc PR B 1
H13B H 0.1787 0.6254 0.6201 0.073 Uiso 0.568(14) 1 calc PR B 1
H13C H 0.1740 0.5825 0.5649 0.073 Uiso 0.568(14) 1 calc PR B 1
C13A C 0.1440(6) 0.6167(8) 0.6146(6) 0.046(4) Uiso 0.432(14) 1 d P B 2
H13D H 0.1266 0.5714 0.6262 0.069 Uiso 0.432(14) 1 calc PR B 2
H13E H 0.1507 0.6481 0.6455 0.069 Uiso 0.432(14) 1 calc PR B 2
H13F H 0.1781 0.6049 0.5973 0.069 Uiso 0.432(14) 1 calc PR B 2
C14 C 0.0828(5) 0.6844(4) 0.6292(4) 0.055(3) Uani 0.568(14) 1 d P B 1
H14A H 0.0570 0.7229 0.6201 0.083 Uiso 0.568(14) 1 calc PR B 1
H14B H 0.1104 0.7045 0.6527 0.083 Uiso 0.568(14) 1 calc PR B 1
H14C H 0.0642 0.6442 0.6472 0.083 Uiso 0.568(14) 1 calc PR B 1
C14A C 0.0554(5) 0.6770(7) 0.6013(5) 0.049(3) Uiso 0.432(14) 1 d P B 2
H14D H 0.0351 0.7058 0.5753 0.073 Uiso 0.432(14) 1 calc PR B 2
H14E H 0.0614 0.7064 0.6333 0.073 Uiso 0.432(14) 1 calc PR B 2
H14F H 0.0352 0.6328 0.6105 0.073 Uiso 0.432(14) 1 calc PR B 2
C15 C 0.0703(5) 0.6154(6) 0.5439(4) 0.065(3) Uani 0.568(14) 1 d PU B 1
H15A H 0.0578 0.5717 0.5627 0.097 Uiso 0.568(14) 1 calc PR B 1
H15B H 0.0873 0.6009 0.5104 0.097 Uiso 0.568(14) 1 calc PR B 1
H15C H 0.0398 0.6476 0.5364 0.097 Uiso 0.568(14) 1 calc PR B 1
C15A C 0.0961(5) 0.5958(6) 0.5309(4) 0.040(3) Uiso 0.432(14) 1 d P B 2
H15D H 0.0772 0.5538 0.5463 0.060 Uiso 0.432(14) 1 calc PR B 2
H15E H 0.1295 0.5791 0.5145 0.060 Uiso 0.432(14) 1 calc PR B 2
H15F H 0.0734 0.6189 0.5039 0.060 Uiso 0.432(14) 1 calc PR B 2
C16 C 0.2576(2) 0.6564(3) 0.5052(2) 0.0671(17) Uani 1 1 d . . .
H16 H 0.2412 0.6527 0.5392 0.081 Uiso 1 1 calc R . .
C17 C 0.28976(19) 0.7168(3) 0.49644(19) 0.0533(13) Uani 1 1 d . . .
H17 H 0.2914 0.7529 0.5236 0.064 Uiso 1 1 calc R . .
C18 C 0.32278(19) 0.7298(4) 0.44653(19) 0.0615(15) Uani 1 1 d . . .
H18A H 0.3545 0.7596 0.4560 0.074 Uiso 1 1 calc R . .
H18B H 0.3358 0.6820 0.4332 0.074 Uiso 1 1 calc R . .
C19 C 0.29369(17) 0.7671(3) 0.40349(19) 0.0563(14) Uani 1 1 d . . .
H19A H 0.3070 0.7483 0.3691 0.068 Uiso 1 1 calc R . .
H19B H 0.3021 0.8201 0.4050 0.068 Uiso 1 1 calc R . .
C20 C 0.23372(17) 0.7581(3) 0.40498(15) 0.0421(10) Uani 1 1 d . . .
H20 H 0.2130 0.8016 0.4020 0.051 Uiso 1 1 calc R . .
C21 C 0.20559(18) 0.6928(3) 0.41031(18) 0.0472(11) Uani 1 1 d . . .
H21 H 0.1677 0.6944 0.4133 0.057 Uiso 1 1 calc R . .
C22 C 0.2333(2) 0.6201(3) 0.4115(3) 0.0778(19) Uani 1 1 d . . .
H22A H 0.2102 0.5832 0.3940 0.093 Uiso 1 1 calc R . .
H22B H 0.2669 0.6235 0.3909 0.093 Uiso 1 1 calc R . .
C23 C 0.2458(3) 0.5950(3) 0.4656(3) 0.085(2) Uani 1 1 d U . .
H23A H 0.2772 0.5621 0.4640 0.102 Uiso 1 1 calc R . .
H23B H 0.2152 0.5659 0.4790 0.102 Uiso 1 1 calc R . .
C24 C 0.06776(13) 0.28334(18) 0.18515(13) 0.0223(7) Uani 1 1 d . . .
C25 C 0.05793(13) 0.22156(19) 0.15400(14) 0.0240(7) Uani 1 1 d . . .
H25 H 0.0494 0.1766 0.1711 0.029 Uiso 1 1 calc R . .
C26 C 0.06016(14) 0.22341(19) 0.09877(14) 0.0258(7) Uani 1 1 d . . .
C27 C 0.07288(14) 0.2874(2) 0.07212(14) 0.0273(8) Uani 1 1 d . . .
H27 H 0.0743 0.2889 0.0344 0.033 Uiso 1 1 calc R . .
C28 C 0.08354(14) 0.34959(19) 0.10244(14) 0.0252(7) Uani 1 1 d . A .
C29 C 0.08052(14) 0.34749(19) 0.15717(14) 0.0250(7) Uani 1 1 d . . .
H29 H 0.0873 0.3911 0.1766 0.030 Uiso 1 1 calc R . .
C30 C 0.04640(16) 0.1556(2) 0.06819(15) 0.0349(9) Uani 1 1 d . . .
C31 C 0.09973(17) 0.4185(2) 0.07478(15) 0.0352(9) Uani 1 1 d . . .
C32 C 0.05658(14) 0.35753(18) 0.27741(13) 0.0231(7) Uani 1 1 d . . .
C33 C 0.01085(14) 0.39459(18) 0.26080(13) 0.0242(7) Uani 1 1 d . . .
H33 H -0.0080 0.3764 0.2308 0.029 Uiso 1 1 calc R . .
C34 C -0.00851(14) 0.45691(18) 0.28592(14) 0.0261(7) Uani 1 1 d . . .
C35 C 0.01841(15) 0.48571(19) 0.32939(14) 0.0302(8) Uani 1 1 d . . .
H35 H 0.0059 0.5287 0.3466 0.036 Uiso 1 1 calc R . .
C36 C 0.06390(15) 0.4501(2) 0.34686(15) 0.0323(8) Uani 1 1 d . . .
C37 C 0.08263(14) 0.38719(19) 0.32157(14) 0.0279(8) Uani 1 1 d . . .
H37 H 0.1139 0.3638 0.3347 0.033 Uiso 1 1 calc R . .
C38 C -0.05901(16) 0.4911(2) 0.26608(16) 0.0319(8) Uani 1 1 d . . .
C39 C 0.0930(2) 0.4794(3) 0.39438(19) 0.0506(12) Uani 1 1 d . . .
C40 C 0.13527(14) 0.25630(18) 0.25934(13) 0.0223(7) Uani 1 1 d . . .
C41 C 0.15121(13) 0.18304(18) 0.26604(13) 0.0228(7) Uani 1 1 d . . .
H41 H 0.1244 0.1462 0.2684 0.027 Uiso 1 1 calc R . .
C42 C 0.20489(14) 0.16238(19) 0.26939(14) 0.0254(7) Uani 1 1 d . . .
C43 C 0.24520(14) 0.2145(2) 0.26635(14) 0.0267(8) Uani 1 1 d . . .
H43 H 0.2818 0.2009 0.2694 0.032 Uiso 1 1 calc R . .
C44 C 0.23046(14) 0.28706(19) 0.25870(14) 0.0259(7) Uani 1 1 d . . .
C45 C 0.17702(14) 0.30710(19) 0.25505(13) 0.0248(7) Uani 1 1 d . . .
H45 H 0.1684 0.3572 0.2494 0.030 Uiso 1 1 calc R . .
C46 C 0.21758(15) 0.0825(2) 0.27442(16) 0.0329(9) Uani 1 1 d . . .
C47 C 0.27237(16) 0.3454(2) 0.25447(17) 0.0367(9) Uani 1 1 d . . .
C48 C 0.03203(13) 0.22058(18) 0.27869(13) 0.0222(7) Uani 1 1 d . . .
C49 C -0.01693(14) 0.19721(19) 0.25768(14) 0.0255(7) Uani 1 1 d . . .
H49 H -0.0273 0.2133 0.2233 0.031 Uiso 1 1 calc R . .
C50 C -0.05086(14) 0.1510(2) 0.28595(15) 0.0287(8) Uani 1 1 d . . .
C51 C -0.03778(14) 0.12666(19) 0.33635(15) 0.0281(8) Uani 1 1 d . . .
H51 H -0.0610 0.0949 0.3554 0.034 Uiso 1 1 calc R . .
C52 C 0.01009(14) 0.14992(19) 0.35809(14) 0.0262(7) Uani 1 1 d . . .
C53 C 0.04370(13) 0.19641(18) 0.32988(13) 0.0231(7) Uani 1 1 d . . .
H53 H 0.0760 0.2124 0.3462 0.028 Uiso 1 1 calc R . .
C54 C -0.10345(16) 0.1270(2) 0.26328(17) 0.0390(10) Uani 1 1 d . . .
C55 C 0.02633(16) 0.1271(2) 0.41277(15) 0.0350(9) Uani 1 1 d . . .
B1 B 0.07268(16) 0.2790(2) 0.25002(16) 0.0223(8) Uani 1 1 d . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 C20 2.182(4) . ?
Rh1 C17 2.193(4) . ?
Rh1 C16 2.197(5) . ?
Rh1 C21 2.200(4) . ?
Rh1 C1 2.321(4) . ?
Rh1 C2 2.372(4) . ?
Rh1 C3 2.445(4) . ?
Rh1 P2 2.5220(11) . ?
Rh1 P3 2.5293(12) . ?
Rh1 P1 2.5683(12) . ?
P1 C3 1.739(4) . ?
P1 C1 1.766(4) . ?
P2 C3 1.758(4) . ?
P2 C2 1.761(4) . ?
P3 C2 1.745(4) . ?
P3 C1 1.753(4) . ?
F1 C30 1.324(5) . ?
F2 C30 1.345(5) . ?
F3 C30 1.331(5) . ?
F4 C31 1.322(5) . ?
F4A C31 1.398(14) . ?
F5 C31 1.306(5) . ?
F5A C31 1.258(12) . ?
F6 C31 1.365(5) . ?
F6A C31 1.236(17) . ?
F7 C39 1.314(5) . ?
F8 C39 1.345(6) . ?
F9 C39 1.267(5) . ?
F10 C38 1.327(4) . ?
F11 C38 1.331(5) . ?
F12 C38 1.321(4) . ?
F13 C47 1.324(5) . ?
F14 C47 1.333(5) . ?
F15 C47 1.319(5) . ?
F16 C46 1.321(4) . ?
F17 C46 1.331(4) . ?
F18 C46 1.342(5) . ?
F19 C54 1.312(5) . ?
F20 C54 1.345(5) . ?
F21 C54 1.329(5) . ?
F22 C55 1.314(4) . ?
F23 C55 1.339(5) . ?
F24 C55 1.329(5) . ?
C1 C4 1.578(5) . ?
C2 C8 1.559(5) . ?
C3 C12 1.565(5) . ?
C4 C5 1.530(6) . ?
C4 C7 1.532(6) . ?
C4 C6 1.539(6) . ?
C8 C10 1.532(6) . ?
C8 C9 1.543(6) . ?
C8 C11 1.546(6) . ?
C12 C13A 1.454(14) . ?
C12 C15 1.478(10) . ?
C12 C14A 1.534(12) . ?
C12 C14 1.564(9) . ?
C12 C13 1.566(10) . ?
C12 C15A 1.624(12) . ?
C16 C17 1.382(8) . ?
C16 C23 1.529(9) . ?
C17 C18 1.522(6) . ?
C18 C19 1.471(7) . ?
C19 C20 1.507(6) . ?
C20 C21 1.389(6) . ?
C21 C22 1.497(7) . ?
C22 C23 1.472(9) . ?
C24 C25 1.395(5) . ?
C24 C29 1.403(5) . ?
C24 B1 1.640(5) . ?
C25 C26 1.392(5) . ?
C26 C27 1.384(5) . ?
C26 C30 1.498(5) . ?
C27 C28 1.393(5) . ?
C28 C29 1.381(5) . ?
C28 C31 1.492(5) . ?
C32 C33 1.392(5) . ?
C32 C37 1.397(5) . ?
C32 B1 1.639(5) . ?
C33 C34 1.388(5) . ?
C34 C35 1.388(5) . ?
C34 C38 1.493(5) . ?
C35 C36 1.380(5) . ?
C36 C37 1.394(5) . ?
C36 C39 1.498(6) . ?
C40 C45 1.399(5) . ?
C40 C41 1.405(5) . ?
C40 B1 1.634(5) . ?
C41 C42 1.395(5) . ?
C42 C43 1.387(5) . ?
C42 C46 1.497(5) . ?
C43 C44 1.387(5) . ?
C44 C45 1.387(5) . ?
C44 C47 1.496(5) . ?
C48 C53 1.393(5) . ?
C48 C49 1.399(5) . ?
C48 B1 1.640(5) . ?
C49 C50 1.391(5) . ?
C50 C51 1.384(5) . ?
C50 C54 1.498(5) . ?
C51 C52 1.382(5) . ?
C52 C53 1.389(5) . ?
C52 C55 1.494(5) . ?
