#------------------------------------------------------------------------------
#$Date: 2015-03-08 16:31:28 +0200 (Sun, 08 Mar 2015) $
#$Revision: 133659 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/25/4062514.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_4062514
loop_
_publ_author_name
'Núñez, Rosario'
'Tutusaus, Oscar'
'Teixidor, Francesc'
'Viñas, Clara'
'Sillanpää, Reijo'
'Kivekäs, Raikko'
_publ_section_title
;
Formation of new η⁵-Rh(III) complexes from η⁵-Rh(I) rhodacarborane
containing charge-compebsated ligands.
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              2273
_journal_page_last               2280
_journal_paper_doi               10.1021/om030635h
_journal_volume                  23
_journal_year                    2004
_chemical_formula_moiety         'C40 H46 B9 P2 Rh S, C0.91 H 1.82 Cl1.82'
_chemical_formula_sum            'C40.91 H47.82 B9 Cl1.82 P2 Rh S'
_chemical_formula_weight         898.25
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                105.032(3)
_cell_angle_beta                 96.062(2)
_cell_angle_gamma                101.274(2)
_cell_formula_units_Z            2
_cell_length_a                   9.2945(4)
_cell_length_b                   12.2403(5)
_cell_length_c                   19.7289(7)
_cell_measurement_temperature    173(2)
_cell_volume                     2096.72(14)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.423
_cod_database_code               4062514
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh3 Rh 0.30314(4) 0.21204(3) 0.273975(16) 0.02078(10) Uani 1 d . . .
S S 0.14210(13) 0.42211(11) 0.23382(6) 0.0332(3) Uani 1 d . . .
Cl1 Cl 0.2583(2) 0.41800(15) -0.04555(10) 0.0712(7) Uani 0.912(5) d P A 1
Cl2 Cl 0.1726(2) 0.62648(18) 0.02426(12) 0.0877(8) Uani 0.912(5) d P A 1
C51 C 0.3194(7) 0.5657(6) -0.0034(3) 0.0561(17) Uani 0.912(5) d P A 1
H51A H 0.3653 0.6050 -0.0365 0.067 Uiso 0.912(5) calc PR A 1
H51B H 0.3963 0.5784 0.0383 0.067 Uiso 0.912(5) calc PR A 1
P1 P 0.20359(11) 0.23843(9) 0.37423(5) 0.0212(2) Uani 1 d . . .
P2 P 0.18955(12) 0.02103(10) 0.22514(5) 0.0230(2) Uani 1 d . . .
C1 C 0.5661(5) 0.2993(4) 0.2889(2) 0.0278(10) Uani 1 d . . .
H1 H 0.6239 0.2678 0.3303 0.033 Uiso 1 calc R . .
C2 C 0.5005(4) 0.2166(4) 0.2128(2) 0.0270(9) Uani 1 d . . .
H2 H 0.5086 0.1237 0.2012 0.032 Uiso 1 calc R . .
C13 C 0.0613(6) 0.3881(5) 0.1420(3) 0.0500(14) Uani 1 d . . .
H13A H -0.0342 0.4106 0.1387 0.075 Uiso 1 calc R . .
H13B H 0.0454 0.3044 0.1195 0.075 Uiso 1 calc R . .
H13C H 0.1286 0.4308 0.1176 0.075 Uiso 1 calc R . .
C14 C 0.1818(7) 0.5776(5) 0.2574(4) 0.073(2) Uani 1 d . . .
H14A H 0.2480 0.6051 0.2268 0.110 Uiso 1 calc R . .
H14B H 0.2303 0.6098 0.3072 0.110 Uiso 1 calc R . .
H14C H 0.0888 0.6029 0.2511 0.110 Uiso 1 calc R . .
C15 C 0.1792(4) 0.3861(4) 0.4147(2) 0.0222(9) Uani 1 d . . .
C16 C 0.2923(5) 0.4679(4) 0.4664(2) 0.0277(10) Uani 1 d . . .
H16 H 0.3803 0.4458 0.4810 0.033 Uiso 1 calc R . .
C17 C 0.2777(5) 0.5799(4) 0.4966(2) 0.0317(10) Uani 1 d . . .
H17 H 0.3549 0.6335 0.5319 0.038 Uiso 1 calc R . .
C18 C 0.1513(5) 0.6139(4) 0.4756(2) 0.0334(10) Uani 1 d . . .
H18 H 0.1412 0.6908 0.4959 0.040 Uiso 1 calc R . .
C19 C 0.0397(5) 0.5349(4) 0.4246(2) 0.0324(10) Uani 1 d . . .
H19 H -0.0476 0.5578 0.4100 0.039 Uiso 1 calc R . .
C20 C 0.0532(5) 0.4225(4) 0.3945(2) 0.0265(9) Uani 1 d . . .
H20 H -0.0251 0.3695 0.3596 0.032 Uiso 1 calc R . .
C21 C 0.0161(4) 0.1525(4) 0.3720(2) 0.0229(9) Uani 1 d . . .
C22 C -0.0930(5) 0.1417(4) 0.3145(2) 0.0272(9) Uani 1 d . . .
H22 H -0.0684 0.1792 0.2793 0.033 Uiso 1 calc R . .
C23 C -0.2362(5) 0.0771(4) 0.3081(2) 0.0301(10) Uani 1 d . . .
H23 H -0.3091 0.0715 0.2690 0.036 Uiso 1 calc R . .
C24 C -0.2740(5) 0.0210(4) 0.3581(2) 0.0332(10) Uani 1 d . . .
H24 H -0.3721 -0.0241 0.3532 0.040 Uiso 1 calc R . .
C25 C -0.1680(5) 0.0307(4) 0.4153(2) 0.0310(10) Uani 1 d . . .
H25 H -0.1935 -0.0074 0.4502 0.037 Uiso 1 calc R . .
C26 C -0.0239(5) 0.0962(4) 0.4222(2) 0.0262(9) Uani 1 d . . .
H26 H 0.0480 0.1024 0.4618 0.031 Uiso 1 calc R . .
C27 C 0.3150(4) 0.2168(4) 0.4505(2) 0.0227(9) Uani 1 d . . .
C28 C 0.2908(5) 0.2553(4) 0.5204(2) 0.0271(9) Uani 1 d . . .
H28 H 0.2112 0.2923 0.5296 0.032 Uiso 1 calc R . .
C29 C 0.3800(5) 0.2408(4) 0.5768(2) 0.0324(10) Uani 1 d . . .
H29 H 0.3616 0.2678 0.6240 0.039 Uiso 1 calc R . .
C30 C 0.4955(5) 0.1871(4) 0.5639(2) 0.0301(10) Uani 1 d . . .
H30 H 0.5575 0.1778 0.6025 0.036 Uiso 1 calc R . .
C31 C 0.5217(5) 0.1467(4) 0.4955(2) 0.0292(10) Uani 1 d . . .
H31 H 0.5996 0.1075 0.4868 0.035 Uiso 1 calc R . .
C32 C 0.4341(4) 0.1632(4) 0.4393(2) 0.0251(9) Uani 1 d . . .
H32 H 0.4552 0.1378 0.3925 0.030 Uiso 1 calc R . .
C33 C 0.0472(4) -0.0086(4) 0.1468(2) 0.0256(9) Uani 1 d . . .
C34 C -0.0269(5) 0.0770(4) 0.1395(2) 0.0291(10) Uani 1 d . . .
H34 H 0.0015 0.1515 0.1735 0.035 Uiso 1 calc R . .
C35 C -0.1419(5) 0.0550(5) 0.0832(2) 0.0391(12) Uani 1 d . . .
H35 H -0.1938 0.1135 0.0799 0.047 Uiso 1 calc R . .
C36 C -0.1805(5) -0.0507(5) 0.0325(2) 0.0392(12) Uani 1 d . . .
H36 H -0.2582 -0.0649 -0.0063 0.047 Uiso 1 calc R . .
C37 C -0.1073(6) -0.1364(5) 0.0374(2) 0.0413(12) Uani 1 d . . .
H37 H -0.1343 -0.2094 0.0019 0.050 Uiso 1 calc R . .
C38 C 0.0056(5) -0.1168(4) 0.0940(2) 0.0334(10) Uani 1 d . . .
H38 H 0.0552 -0.1766 0.0972 0.040 Uiso 1 calc R . .
C39 C 0.0959(5) -0.0762(4) 0.2732(2) 0.0247(9) Uani 1 d . . .
C40 C -0.0465(5) -0.1470(4) 0.2480(2) 0.0308(10) Uani 1 d . . .
H40 H -0.1021 -0.1433 0.2057 0.037 Uiso 1 calc R . .
C41 C -0.1077(5) -0.2233(4) 0.2845(3) 0.0371(11) Uani 1 d . . .
H41 H -0.2043 -0.2722 0.2663 0.044 Uiso 1 calc R . .
C42 C -0.0305(5) -0.2289(4) 0.3461(3) 0.0360(11) Uani 1 d . . .
H42 H -0.0735 -0.2809 0.3707 0.043 Uiso 1 calc R . .
C43 C 0.1100(5) -0.1584(4) 0.3721(2) 0.0338(11) Uani 1 d . . .
H43 H 0.1645 -0.1625 0.4145 0.041 Uiso 1 calc R . .
C44 C 0.1718(5) -0.0820(4) 0.3368(2) 0.0288(10) Uani 1 d . . .
H44 H 0.2676 -0.0324 0.3560 0.035 Uiso 1 calc R . .
C45 C 0.3200(5) -0.0646(4) 0.1860(2) 0.0264(9) Uani 1 d . . .
C46 C 0.3827(5) -0.1380(4) 0.2173(2) 0.0342(11) Uani 1 d . . .
H46 H 0.3522 -0.1512 0.2595 0.041 Uiso 1 calc R . .
C47 C 0.4888(5) -0.1922(5) 0.1879(3) 0.0441(13) Uani 1 d . . .
H47 H 0.5301 -0.2417 0.2102 0.053 Uiso 1 calc R . .
C48 C 0.5346(6) -0.1744(5) 0.1264(3) 0.0469(13) Uani 1 d . . .
H48 H 0.6091 -0.2099 0.1070 0.056 Uiso 1 calc R . .
C49 C 0.4709(6) -0.1045(5) 0.0934(3) 0.0442(13) Uani 1 d . . .
H49 H 0.5004 -0.0932 0.0506 0.053 Uiso 1 calc R . .
C50 C 0.3641(5) -0.0507(4) 0.1225(2) 0.0358(11) Uani 1 d . . .
H50 H 0.3203 -0.0038 0.0989 0.043 Uiso 1 calc R . .
B4 B 0.4569(5) 0.3942(5) 0.3119(3) 0.0285(11) Uani 1 d . . .
H4 H 0.4356 0.4286 0.3674 0.034 Uiso 1 calc R . .
B5 B 0.6394(6) 0.4357(5) 0.2899(3) 0.0343(12) Uani 1 d . . .
H5 H 0.7325 0.4971 0.3311 0.041 Uiso 1 calc R . .
B6 B 0.6716(6) 0.3180(5) 0.2254(3) 0.0342(12) Uani 1 d . . .
H6 H 0.7843 0.2994 0.2219 0.041 Uiso 1 calc R . .
B7 B 0.3490(5) 0.2526(5) 0.1702(2) 0.0271(11) Uani 1 d . . .
H7 H 0.2564 0.1923 0.1283 0.033 Uiso 1 calc R . .
B8 B 0.3266(5) 0.3748(4) 0.2328(3) 0.0266(11) Uani 1 d . . .
B9 B 0.4925(6) 0.4860(5) 0.2529(3) 0.0321(12) Uani 1 d . . .
H9 H 0.4897 0.5802 0.2692 0.039 Uiso 1 calc R . .
B10 B 0.6221(6) 0.4334(5) 0.1987(3) 0.0352(12) Uani 1 d . . .
H10 H 0.7034 0.4916 0.1778 0.042 Uiso 1 calc R . .
B11 B 0.5320(6) 0.2867(5) 0.1493(3) 0.0309(12) Uani 1 d . . .
H11 H 0.5534 0.2437 0.0951 0.037 Uiso 1 calc R . .
B12 B 0.4289(6) 0.3955(5) 0.1643(3) 0.0316(12) Uani 1 d . . .
H12 H 0.3860 0.4297 0.1207 0.038 Uiso 1 calc R . .
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
Rh3 P1 2.2461(10) . y
Rh3 P2 2.2718(12) . y
Rh3 B4 2.289(5) . y
Rh3 B7 2.291(4) . y
Rh3 C2 2.299(4) . y
Rh3 B8 2.321(5) . y
Rh3 C1 2.422(4) . y
S C14 1.790(6) . ?
S C13 1.794(5) . ?
S B8 1.914(5) . y
Cl1 C51 1.733(6) . ?
Cl2 C51 1.748(7) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
P1 C21 1.841(4) . ?
P1 C27 1.842(4) . ?
P1 C15 1.845(4) . ?
P2 C33 1.834(4) . ?
P2 C39 1.851(4) . ?
P2 C45 1.855(4) . ?
C1 C2 1.559(6) . y
C1 B5 1.670(7) . ?
C1 B4 1.694(7) . ?
C1 B6 1.705(6) . ?
C1 H1 1.1200 . ?
C2 B11 1.710(6) . ?
C2 B7 1.751(6) . ?
C2 B6 1.765(7) . ?
C2 H2 1.1200 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C20 1.388(6) . ?
C15 C16 1.408(6) . ?
C16 C17 1.386(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.380(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.380(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(6) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.388(6) . ?
C21 C22 1.400(6) . ?
C22 C23 1.383(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.377(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.382(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.392(6) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.394(6) . ?
C27 C32 1.402(6) . ?
C28 C29 1.386(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.378(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.377(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.386(6) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.389(6) . ?
C33 C38 1.410(6) . ?
C34 C35 1.389(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.370(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.376(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.385(7) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.393(6) . ?
C39 C44 1.398(6) . ?
C40 C41 1.393(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.369(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.379(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.380(6) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.395(6) . ?
C45 C50 1.399(6) . ?
C46 C47 1.387(7) . ?
C46 H46 0.9500 . ?
C47 C48 1.382(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.382(7) . ?
C48 H48 0.9500 . ?
C49 C50 1.389(6) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
B4 B5 1.804(7) . ?
B4 B8 1.804(7) . ?
B4 B9 1.826(7) . ?
B4 H4 1.1200 . ?
B5 B6 1.756(8) . ?
B5 B9 1.768(8) . ?
B5 B10 1.782(7) . ?
B5 H5 1.1200 . ?
B6 B10 1.754(8) . ?
B6 B11 1.784(7) . ?
B6 H6 1.1200 . ?
B7 B8 1.739(7) . ?
B7 B11 1.788(7) . ?
B7 B12 1.800(7) . ?
B7 H7 1.1200 . ?
B8 B12 1.774(7) . ?
B8 B9 1.777(7) . ?
B9 B12 1.775(7) . ?
B9 B10 1.797(7) . ?
B9 H9 1.1200 . ?
B10 B12 1.776(8) . ?
B10 B11 1.792(8) . ?
B10 H10 1.1200 . ?
B11 B12 1.771(7) . ?
B11 H11 1.1200 . ?
B12 H12 1.1200 . ?
