#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:29:39 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178514 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/17/4061719.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_4061719
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050573q
_journal_year                    2005
_chemical_formula_sum            'C48 H38 Cl6 F24 I2 N4 Rh2'
_chemical_formula_weight         1799.14
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 95.397(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.9171(14)
_cell_length_b                   16.2557(7)
_cell_length_c                   12.9824(6)
_cell_measurement_temperature    100(2)
_cell_volume                     6285.7(5)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.901
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4061719
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'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Rh Rh 0.308245(11) 0.24637(2) 0.59563(3) 0.01617(10) Uani 1 1 d . . .
I I 0.254838(9) 0.363818(17) 0.49071(2) 0.02014(10) Uani 1 1 d . . .
N1 N 0.24915(13) 0.2547(2) 0.7814(3) 0.0206(8) Uani 1 1 d . . .
N2 N 0.36006(13) 0.2064(2) 0.4039(3) 0.0218(8) Uani 1 1 d . . .
F1 F 0.33586(10) 0.08013(18) 0.6324(3) 0.0340(7) Uani 1 1 d . . .
F2 F 0.34342(11) 0.1509(2) 0.7723(2) 0.0361(7) Uani 1 1 d . . .
F3 F 0.39113(9) 0.16234(19) 0.6596(2) 0.0316(7) Uani 1 1 d . . .
F4 F 0.37267(10) 0.31013(18) 0.7554(2) 0.0309(6) Uani 1 1 d . . .
F5 F 0.32450(9) 0.40136(17) 0.6928(2) 0.0268(6) Uani 1 1 d . . .
F6 F 0.36633(11) 0.4010(2) 0.5099(3) 0.0413(8) Uani 1 1 d . . .
F7 F 0.41555(10) 0.31537(19) 0.5800(3) 0.0383(8) Uani 1 1 d . . .
F8A F 0.38244(19) 0.5151(3) 0.6331(4) 0.0411(15) Uiso 0.605(6) 1 d PD A 1
F9A F 0.4224(2) 0.4431(4) 0.7472(4) 0.0454(16) Uiso 0.605(6) 1 d PD A 1
F10A F 0.4669(2) 0.5510(4) 0.6228(6) 0.0476(17) Uiso 0.605(6) 1 d PD A 1
F11A F 0.4445(2) 0.4799(5) 0.4910(5) 0.0582(19) Uiso 0.605(6) 1 d PD A 1
F12A F 0.4850(2) 0.4236(5) 0.6124(6) 0.063(2) Uiso 0.605(6) 1 d PD A 1
F8B F 0.3959(3) 0.4905(6) 0.7191(8) 0.056(3) Uiso 0.395(6) 1 d PD A 2
F9B F 0.4460(4) 0.3995(7) 0.7252(8) 0.061(3) Uiso 0.395(6) 1 d PD A 2
F10B F 0.4774(3) 0.5300(6) 0.6551(7) 0.036(2) Uiso 0.395(6) 1 d PD A 2
F11B F 0.4224(4) 0.5412(7) 0.5398(10) 0.075(4) Uiso 0.395(6) 1 d PD A 2
F12B F 0.4654(4) 0.4424(6) 0.5224(8) 0.054(3) Uiso 0.395(6) 1 d PD A 2
C1 C 0.34711(15) 0.1548(3) 0.6706(4) 0.0228(9) Uani 1 1 d . . .
C2 C 0.35077(16) 0.3366(3) 0.6651(4) 0.0234(10) Uani 1 1 d . . .
C3 C 0.38606(16) 0.3737(3) 0.6006(4) 0.0266(10) Uani 1 1 d . A .
C4 C 0.4133(2) 0.4462(4) 0.6493(5) 0.0471(16) Uani 1 1 d D . .
C5 C 0.4503(2) 0.4809(4) 0.5930(5) 0.0511(17) Uani 1 1 d D A .
C11 C 0.27172(15) 0.2546(3) 0.7145(4) 0.0202(9) Uani 1 1 d . . .
C12 C 0.22048(16) 0.2511(3) 0.8608(4) 0.0230(10) Uani 1 1 d . . .
C13 C 0.20795(17) 0.1736(4) 0.8941(4) 0.0309(11) Uani 1 1 d . . .
C14 C 0.1790(2) 0.1728(5) 0.9728(4) 0.0439(16) Uani 1 1 d . . .
H14 H 0.1695 0.1218 0.9989 0.053 Uiso 1 1 calc R . .
C15 C 0.1641(2) 0.2452(5) 1.0127(5) 0.054(2) Uani 1 1 d . . .
H15 H 0.1440 0.2431 1.0652 0.065 Uiso 1 1 calc R . .
C16 C 0.17760(19) 0.3205(5) 0.9784(5) 0.0457(16) Uani 1 1 d . . .
H16 H 0.1671 0.3693 1.0084 0.055 Uiso 1 1 calc R . .
C17 C 0.20644(17) 0.3260(4) 0.9004(4) 0.0317(12) Uani 1 1 d . . .
C18 C 0.2249(2) 0.0968(3) 0.8476(5) 0.0410(14) Uani 1 1 d . . .
H18A H 0.2144 0.0949 0.7738 0.049 Uiso 1 1 calc R . .
H18B H 0.2135 0.0488 0.8825 0.049 Uiso 1 1 calc R . .
H18C H 0.2578 0.0966 0.8560 0.049 Uiso 1 1 calc R . .
C19 C 0.2219(2) 0.4064(4) 0.8612(5) 0.0449(15) Uani 1 1 d . . .
H19A H 0.2077 0.4514 0.8965 0.054 Uiso 1 1 calc R . .
H19B H 0.2134 0.4102 0.7865 0.054 Uiso 1 1 calc R . .
H19C H 0.2546 0.4105 0.8747 0.054 Uiso 1 1 calc R . .
C21 C 0.34181(15) 0.2262(3) 0.4741(4) 0.0198(9) Uani 1 1 d . . .
C22 C 0.38277(16) 0.1758(3) 0.3217(4) 0.0239(10) Uani 1 1 d . . .
C23 C 0.38591(17) 0.0905(3) 0.3122(4) 0.0291(11) Uani 1 1 d . . .
C24 C 0.40942(18) 0.0622(4) 0.2311(4) 0.0353(12) Uani 1 1 d . . .
H24 H 0.4122 0.0047 0.2207 0.042 Uiso 1 1 calc R . .
C25 C 0.42849(19) 0.1157(4) 0.1664(4) 0.0385(13) Uani 1 1 d . . .
H25 H 0.4444 0.0947 0.1121 0.046 Uiso 1 1 calc R . .
C26 C 0.42495(19) 0.1997(4) 0.1790(4) 0.0362(12) Uani 1 1 d . . .
H26 H 0.4384 0.2358 0.1333 0.043 Uiso 1 1 calc R . .
C27 C 0.40192(17) 0.2320(3) 0.2579(4) 0.0273(10) Uani 1 1 d . . .
C28 C 0.3665(2) 0.0337(3) 0.3874(5) 0.0386(13) Uani 1 1 d . . .
H28A H 0.3811 0.0436 0.4570 0.046 Uiso 1 1 calc R . .
H28B H 0.3714 -0.0235 0.3674 0.046 Uiso 1 1 calc R . .
H28C H 0.3342 0.0440 0.3869 0.046 Uiso 1 1 calc R . .
C29 C 0.3987(2) 0.3232(3) 0.2762(5) 0.0388(13) Uani 1 1 d . . .
H29A H 0.4171 0.3379 0.3401 0.047 Uiso 1 1 calc R . .
H29B H 0.3674 0.3382 0.2825 0.047 Uiso 1 1 calc R . .
H29C H 0.4096 0.3530 0.2179 0.047 Uiso 1 1 calc R . .
C99 C 0.4944(2) 0.1689(5) 0.5963(5) 0.0514(17) Uani 1 1 d . . .
H99 H 0.4687 0.1812 0.6380 0.062 Uiso 1 1 calc R B 1
Cl1A Cl 0.47339(8) 0.1724(2) 0.47116(18) 0.0333(7) Uiso 0.612(8) 1 d P C 1
Cl2A Cl 0.53708(12) 0.2452(3) 0.6327(3) 0.0577(10) Uiso 0.612(8) 1 d P C 1
Cl3A Cl 0.51412(17) 0.0753(3) 0.6357(5) 0.0910(15) Uiso 0.612(8) 1 d P C 1
Cl1B Cl 0.47884(13) 0.2045(4) 0.4641(3) 0.0340(11) Uiso 0.388(8) 1 d P C 2
Cl2B Cl 0.54380(15) 0.2096(4) 0.6381(3) 0.0447(13) Uiso 0.388(8) 1 d P C 2
Cl3B Cl 0.5038(3) 0.0541(5) 0.5856(7) 0.094(2) Uiso 0.388(8) 1 d P C 2
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
Rh C21 1.976(5) . ?
Rh C11 1.978(5) . ?
Rh C1 2.075(5) . ?
Rh C2 2.090(5) . ?
Rh I 2.7620(4) 7_556 ?
Rh I 2.7648(4) . ?
I Rh 2.7620(4) 7_556 ?
N1 C11 1.149(6) . ?
N1 C12 1.403(6) . ?
N2 C21 1.152(6) . ?
N2 C22 1.407(6) . ?
F1 C1 1.341(5) . ?
F2 C1 1.336(5) . ?
F3 C1 1.344(5) . ?
F4 C2 1.358(5) . ?
F5 C2 1.382(5) . ?
F6 C3 1.342(6) . ?
F7 C3 1.340(6) . ?
F8A C4 1.454(8) . ?
F9A C4 1.276(8) . ?
F10A C5 1.289(8) . ?
F11A C5 1.319(8) . ?
F12A C5 1.400(8) . ?
F8B C4 1.304(10) . ?
F9B C4 1.523(10) . ?
F10B C5 1.350(9) . ?
F11B C5 1.423(11) . ?
F12B C5 1.229(10) . ?
C2 C3 1.532(7) . ?
C3 C4 1.535(7) . ?
C4 C5 1.492(9) . ?
C12 C13 1.395(7) . ?
C12 C17 1.401(7) . ?
C13 C14 1.400(8) . ?
C13 C18 1.495(8) . ?
C14 C15 1.376(10) . ?
C15 C16 1.376(11) . ?
C16 C17 1.394(8) . ?
C17 C19 1.492(9) . ?
C22 C27 1.392(7) . ?
C22 C23 1.398(7) . ?
C23 C24 1.397(7) . ?
C23 C28 1.500(7) . ?
C24 C25 1.370(8) . ?
C25 C26 1.381(9) . ?
C26 C27 1.390(7) . ?
C27 C29 1.506(7) . ?
C99 Cl2B 1.664(8) . ?
C99 Cl1A 1.687(7) . ?
C99 Cl3A 1.693(9) . ?
C99 Cl2A 1.812(8) . ?
C99 Cl1B 1.830(8) . ?
C99 Cl3B 1.894(12) . ?
