#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/18/4061867.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_4061867
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C31 H45 Cl2 I2 N2 O Rh'
_chemical_formula_weight         889.30
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.249(4)
_cell_length_b                   18.634(4)
_cell_length_c                   10.630(2)
_cell_measurement_temperature    293(2)
_cell_volume                     3614.8(12)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.634
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4061867
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -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
Rh1 Rh 0.19840(3) 0.7500 0.16434(6) 0.0344(2) Uani 1 2 d S . .
I1 I 0.29902(2) 0.65030(3) 0.19202(6) 0.0617(2) Uani 1 1 d . . .
N1 N 0.1160(2) 0.6805(2) 0.1111(5) 0.0360(11) Uani 1 1 d . . .
O1 O 0.0965(5) 0.7500 0.3585(7) 0.072(2) Uani 1 2 d S . .
C1 C -0.0162(3) 0.6702(4) 0.0579(8) 0.061(2) Uani 1 1 d . . .
H1A H -0.0052 0.6203 0.0466 0.091 Uiso 1 1 calc R . .
H1B H -0.0363 0.6893 -0.0186 0.091 Uiso 1 1 calc R . .
H1C H -0.0511 0.6757 0.1248 0.091 Uiso 1 1 calc R . .
C2 C 0.0529(3) 0.7101(3) 0.0904(6) 0.0376(13) Uani 1 1 d . . .
C3 C 0.1252(3) 0.6035(3) 0.0886(6) 0.0405(14) Uani 1 1 d . . .
C4 C 0.1048(4) 0.5533(3) 0.1782(7) 0.0502(16) Uani 1 1 d . . .
C5 C 0.1177(4) 0.4814(4) 0.1472(9) 0.068(2) Uani 1 1 d . . .
H5 H 0.1042 0.4458 0.2041 0.081 Uiso 1 1 calc R . .
C6 C 0.1490(4) 0.4620(4) 0.0370(9) 0.070(2) Uani 1 1 d . . .
H6 H 0.1583 0.4137 0.0211 0.084 Uiso 1 1 calc R . .
C7 C 0.1668(4) 0.5116(4) -0.0501(8) 0.064(2) Uani 1 1 d . . .
H7 H 0.1865 0.4968 -0.1266 0.077 Uiso 1 1 calc R . .
C8 C 0.1564(3) 0.5848(3) -0.0276(7) 0.0494(16) Uani 1 1 d . . .
C9 C 0.1764(5) 0.6393(4) -0.1274(7) 0.066(2) Uani 1 1 d . . .
H9 H 0.1802 0.6858 -0.0847 0.079 Uiso 1 1 calc R . .
C10 C 0.1139(7) 0.6461(7) -0.2218(11) 0.123(5) Uani 1 1 d . . .
H10A H 0.1274 0.6795 -0.2867 0.184 Uiso 1 1 calc R . .
H10B H 0.0707 0.6632 -0.1796 0.184 Uiso 1 1 calc R . .
H10C H 0.1040 0.6001 -0.2587 0.184 Uiso 1 1 calc R . .
C11 C 0.2495(7) 0.6262(8) -0.1903(11) 0.129(5) Uani 1 1 d . . .
H11A H 0.2464 0.5840 -0.2418 0.193 Uiso 1 1 calc R . .
H11B H 0.2865 0.6196 -0.1273 0.193 Uiso 1 1 calc R . .
H11C H 0.2618 0.6667 -0.2419 0.193 Uiso 1 1 calc R . .
C12 C 0.0707(4) 0.5737(4) 0.3029(8) 0.064(2) Uani 1 1 d . . .
H12 H 0.0615 0.6255 0.3012 0.077 Uiso 1 1 calc R . .
C13 C 0.1220(6) 0.5588(5) 0.4108(9) 0.088(3) Uani 1 1 d . . .
H13A H 0.1322 0.5083 0.4148 0.132 Uiso 1 1 calc R . .
H13B H 0.0997 0.5740 0.4881 0.132 Uiso 1 1 calc R . .
H13C H 0.1669 0.5847 0.3983 0.132 Uiso 1 1 calc R . .
C14 C -0.0034(5) 0.5360(5) 0.3206(10) 0.093(3) Uani 1 1 d . . .
H14A H 0.0042 0.4851 0.3271 0.139 Uiso 1 1 calc R . .
H14B H -0.0344 0.5460 0.2498 0.139 Uiso 1 1 calc R . .
H14C H -0.0263 0.5532 0.3960 0.139 Uiso 1 1 calc R . .
C15 C 0.1601(7) 0.7500 0.3381(10) 0.058(3) Uani 1 2 d S . .
C16 C 0.2167(9) 0.7500 0.4458(11) 0.095(5) Uani 1 2 d S . .
H16B H 0.2452 0.7079 0.4391 0.142 Uiso 1 1 d R . .
H16C H 0.1892 0.7500 0.5232 0.142 Uiso 1 2 d SR . .
C1SB C 0.4511(15) 0.7500 -0.0354(17) 0.087(7) Uiso 0.590(10) 2 d SPD . 1
H1SC H 0.4126 0.7500 0.0260 0.104 Uiso 0.590(10) 2 d SPR . 1
H1SD H 0.4971 0.7632 0.0017 0.104 Uiso 0.295(5) 1 d PR . 1
Cl1C Cl 0.4308(8) 0.7982(8) -0.1722(12) 0.141(4) Uiso 0.295(5) 1 d PDU . 1
Cl1D Cl 0.4547(6) 0.6686(5) -0.1166(12) 0.098(3) Uiso 0.295(5) 1 d PDU . 1
C1SA C 0.4231(17) 0.7500 -0.0700(18) 0.112(15) Uiso 0.410(10) 2 d SPD . 2
H1SA H 0.3774 0.7500 -0.0254 0.134 Uiso 0.410(10) 2 d SPR . 2
H1SB H 0.4530 0.7904 -0.0475 0.134 Uiso 0.205(5) 1 d PR . 2
Cl1A Cl 0.4112(8) 0.7386(12) -0.2320(14) 0.140(4) Uiso 0.205(5) 1 d PDU . 2
Cl1B Cl 0.4668(7) 0.6667(6) -0.0584(13) 0.087(3) Uiso 0.205(5) 1 d PDU . 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
Rh1 C15 1.975(11) . ?
Rh1 N1 2.064(5) . ?
Rh1 N1 2.064(5) 7_575 ?
Rh1 I1 2.6285(7) 7_575 ?
Rh1 I1 2.6285(7) . ?
N1 C2 1.295(7) . ?
N1 C3 1.465(7) . ?
O1 C15 1.181(13) . ?
C1 C2 1.503(8) . ?
C2 C2 1.488(11) 7_575 ?
C3 C4 1.386(9) . ?
C3 C8 1.404(9) . ?
C4 C5 1.399(10) . ?
C4 C12 1.513(10) . ?
C5 C6 1.352(12) . ?
C6 C7 1.349(11) . ?
C7 C8 1.399(10) . ?
C8 C9 1.513(10) . ?
C9 C11 1.512(13) . ?
C9 C10 1.525(14) . ?
C12 C13 1.506(12) . ?
C12 C14 1.536(11) . ?
C15 C16 1.541(17) . ?
C1SB Cl1D 1.747(10) . ?
C1SB Cl1D 1.747(10) 7_575 ?
C1SB Cl1C 1.750(10) 7_575 ?
C1SB Cl1C 1.750(10) . ?
Cl1C Cl1D 0.961(17) 7_575 ?
Cl1C Cl1C 1.80(3) 7_575 ?
Cl1D Cl1C 0.961(17) 7_575 ?
C1SA Cl1B 1.748(10) 7_575 ?
C1SA Cl1B 1.748(10) . ?
C1SA Cl1A 1.749(10) . ?
C1SA Cl1A 1.749(10) 7_575 ?
Cl1A Cl1A 0.43(4) 7_575 ?
