#------------------------------------------------------------------------------
#$Date: 2017-02-14 17:19:19 +0200 (Tue, 14 Feb 2017) $
#$Revision: 192097 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/23/4062367.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_4062367
loop_
_publ_author_name
'Martin, Helen C.'
'James, Neil H.'
'Aitken, John'
'Gaunt, Joseph A.'
'Adams, Harry'
'Haynes, Anthony'
_publ_section_title
;
 Oxidative Addition of MeI to a Rhodium(I) N-Heterocyclic Carbene Complex.
 A Kinetic Study
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              4451
_journal_page_last               4458
_journal_paper_doi               10.1021/om034022g
_journal_volume                  22
_journal_year                    2003
_chemical_formula_sum            'C12 H19 I2 N4 O2 Rh'
_chemical_formula_weight         608.02
_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                 105.184(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.0651(10)
_cell_length_b                   13.5202(14)
_cell_length_c                   14.6174(16)
_cell_measurement_temperature    150(2)
_cell_volume                     1729.0(3)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    2.336
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4062367
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
Rh1 Rh 0.0000 0.21792(3) 0.2500 0.01790(15) Uani 1 2 d S . .
O1 O 0.0873(3) 0.3570(2) 0.3174(2) 0.0266(7) Uani 1 1 d . . .
I1 I 0.20133(3) 0.23099(2) 0.14548(2) 0.02664(14) Uani 1 1 d . . .
N1 N -0.0652(5) 0.0277(3) 0.1292(3) 0.0269(8) Uani 1 1 d . . .
N2 N -0.2523(4) 0.1318(3) 0.0985(3) 0.0258(8) Uani 1 1 d . . .
C1 C -0.1100(5) 0.1174(3) 0.1567(3) 0.0219(8) Uani 1 1 d . . .
C2 C -0.2935(6) 0.0533(4) 0.0370(3) 0.0329(11) Uani 1 1 d . . .
H2 H -0.3872 0.0465 -0.0105 0.039 Uiso 1 1 calc R . .
C3 C -0.1786(6) -0.0114(4) 0.0561(4) 0.0344(11) Uani 1 1 d . . .
H3 H -0.1754 -0.0729 0.0253 0.041 Uiso 1 1 calc R . .
C4 C -0.3518(6) 0.2185(4) 0.0955(4) 0.0341(11) Uani 1 1 d . . .
H4A H -0.4479 0.2086 0.0467 0.051 Uiso 1 1 calc R . .
H4B H -0.3004 0.2777 0.0805 0.051 Uiso 1 1 calc R . .
H4C H -0.3735 0.2269 0.1573 0.051 Uiso 1 1 calc R . .
C5 C 0.0824(6) -0.0230(3) 0.1647(4) 0.0316(10) Uani 1 1 d . . .
H5A H 0.0801 -0.0863 0.1317 0.047 Uiso 1 1 calc R . .
H5B H 0.1010 -0.0349 0.2329 0.047 Uiso 1 1 calc R . .
H5C H 0.1644 0.0185 0.1531 0.047 Uiso 1 1 calc R . .
C6 C 0.0000 0.4035(5) 0.2500 0.0289(13) Uani 1 2 d S . .
C7 C 0.0000 0.5150(5) 0.2500 0.044(2) Uani 1 2 d S . .
H7A H 0.0687 0.5392 0.3092 0.066 Uiso 0.50 1 calc PR . .
H7B H -0.1038 0.5392 0.2447 0.066 Uiso 0.50 1 calc PR . .
H7C H 0.0351 0.5392 0.1961 0.066 Uiso 0.50 1 calc PR . .
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 C1 1.997(4) . ?
Rh1 C1 1.997(4) 2 ?
Rh1 O1 2.173(3) . ?
Rh1 O1 2.173(3) 2 ?
Rh1 C6 2.509(6) . ?
Rh1 I1 2.6753(4) 2 ?
Rh1 I1 2.6753(4) . ?
O1 C6 1.258(4) . ?
N1 C1 1.372(5) . ?
N1 C3 1.379(6) . ?
N1 C5 1.472(6) . ?
N2 C1 1.360(5) . ?
N2 C2 1.378(6) . ?
N2 C4 1.472(6) . ?
C2 C3 1.333(8) . ?
C6 O1 1.258(4) 2 ?
C6 C7 1.508(9) . ?
