#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:42:00 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178749 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/03/4100323.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_4100323
loop_
_publ_author_name
'Krug, C.'
'Hartwig, J. F.'
_publ_section_title
;
Transfer of an Amido Group from Rhodium(I) to an Unactivated Olefin
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja052473h
_journal_year                    2005
_chemical_formula_sum            'C38 H56 N P2 Rh Si2'
_chemical_formula_weight         747.87
_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                 109.26(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.202(3)
_cell_length_b                   16.481(3)
_cell_length_c                   16.361(3)
_cell_measurement_temperature    183(2)
_cell_volume                     3869.6(13)
_diffrn_ambient_temperature      183(2)
_exptl_crystal_density_diffrn    1.284
_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               4100323
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 0.26924(2) 0.2500 0.02961(13) Uani 1 2 d S . .
P1 P 0.06065(6) 0.35993(5) 0.18897(5) 0.0338(2) Uani 1 1 d . . .
Si1 Si -0.10071(6) 0.10626(5) 0.17986(5) 0.0289(2) Uani 1 1 d . . .
N1 N 0.0000 0.14476(19) 0.2500 0.0273(8) Uani 1 2 d S . .
C1 C -0.0920(2) -0.00407(18) 0.15146(18) 0.0306(7) Uani 1 1 d . . .
C2 C -0.1144(2) -0.06721(19) 0.1977(2) 0.0394(8) Uani 1 1 d . . .
H2A H -0.1363 -0.0546 0.2443 0.047 Uiso 1 1 calc R . .
C3 C -0.1056(3) -0.1480(2) 0.1776(2) 0.0499(9) Uani 1 1 d . . .
H3A H -0.1214 -0.1897 0.2103 0.060 Uiso 1 1 calc R . .
C4 C -0.0742(3) -0.1677(2) 0.1105(2) 0.0528(10) Uani 1 1 d . . .
H4A H -0.0675 -0.2229 0.0970 0.063 Uiso 1 1 calc R . .
C5 C -0.0525(3) -0.1069(2) 0.0630(2) 0.0600(11) Uani 1 1 d . . .
H5A H -0.0313 -0.1200 0.0161 0.072 Uiso 1 1 calc R . .
C6 C -0.0616(3) -0.0264(2) 0.0835(2) 0.0480(9) Uani 1 1 d . . .
H6A H -0.0465 0.0148 0.0498 0.058 Uiso 1 1 calc R . .
C7 C -0.1972(2) 0.11347(18) 0.22830(19) 0.0330(7) Uani 1 1 d . . .
C8 C -0.1811(2) 0.0991(2) 0.3162(2) 0.0436(9) Uani 1 1 d . . .
H8A H -0.1202 0.0837 0.3517 0.052 Uiso 1 1 calc R . .
C9 C -0.2501(3) 0.1063(2) 0.3537(2) 0.0543(10) Uani 1 1 d . . .
H9A H -0.2359 0.0970 0.4140 0.065 Uiso 1 1 calc R . .
C10 C -0.3390(3) 0.1270(2) 0.3038(3) 0.0611(11) Uani 1 1 d . . .
H10A H -0.3867 0.1317 0.3291 0.073 Uiso 1 1 calc R . .
C11 C -0.3582(3) 0.1409(2) 0.2168(3) 0.0592(11) Uani 1 1 d . . .
H11A H -0.4196 0.1552 0.1817 0.071 Uiso 1 1 calc R . .
C12 C -0.2882(2) 0.1340(2) 0.1802(2) 0.0459(9) Uani 1 1 d . . .
H12A H -0.3031 0.1438 0.1199 0.055 Uiso 1 1 calc R . .
C13 C -0.1394(2) 0.16138(19) 0.07392(17) 0.0393(8) Uani 1 1 d . . .
H13A H -0.1452 0.2194 0.0842 0.059 Uiso 1 1 calc R . .
H13B H -0.1998 0.1401 0.0376 0.059 Uiso 1 1 calc R . .
H13C H -0.0934 0.1535 0.0445 0.059 Uiso 1 1 calc R . .
C14 C 0.1675(2) 0.40949(19) 0.25568(19) 0.0388(8) Uani 1 1 d . . .
H14A H 0.1948 0.4395 0.2174 0.047 Uiso 1 1 calc R . .
H14B H 0.1517 0.4496 0.2937 0.047 Uiso 1 1 calc R . .
C15 C 0.2405(2) 0.3510(2) 0.3118(2) 0.0508(9) Uani 1 1 d . . .
H15A H 0.2956 0.3816 0.3460 0.076 Uiso 1 1 calc R . .
H15B H 0.2581 0.3121 0.2747 0.076 Uiso 1 1 calc R . .
H15C H 0.2145 0.3219 0.3509 0.076 Uiso 1 1 calc R . .
C16 C 0.0977(3) 0.3054(2) 0.1083(2) 0.0484(9) Uani 1 1 d . . .
H16A H 0.1440 0.2641 0.1391 0.058 Uiso 1 1 calc R . .
H16B H 0.0429 0.2759 0.0697 0.058 Uiso 1 1 calc R . .
C17 C 0.1401(3) 0.3554(2) 0.0511(2) 0.0593(11) Uani 1 1 d . . .
H17A H 0.1567 0.3192 0.0110 0.089 Uiso 1 1 calc R . .
H17B H 0.1960 0.3834 0.0878 0.089 Uiso 1 1 calc R . .
H17C H 0.0945 0.3955 0.0182 0.089 Uiso 1 1 calc R . .
C18 C -0.0039(2) 0.44705(19) 0.1284(2) 0.0438(9) Uani 1 1 d . . .
H18A H -0.0230 0.4825 0.1684 0.053 Uiso 1 1 calc R . .
H18B H 0.0378 0.4788 0.1051 0.053 Uiso 1 1 calc R . .
C19 C -0.0907(3) 0.4221(2) 0.0533(2) 0.0597(11) Uani 1 1 d . . .
H19A H -0.1225 0.4708 0.0234 0.090 Uiso 1 1 calc R . .
H19B H -0.1329 0.3915 0.0760 0.090 Uiso 1 1 calc R . .
H19C H -0.0722 0.3881 0.0126 0.090 Uiso 1 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
Rh1 N1 2.052(3) . ?
Rh1 P1 2.1654(9) . ?
Rh1 P1 2.1654(9) 2 ?
P1 C14 1.824(3) . ?
P1 C16 1.832(3) . ?
P1 C18 1.835(3) . ?
Si1 N1 1.7043(15) . ?
Si1 C13 1.872(3) . ?
Si1 C7 1.887(3) . ?
Si1 C1 1.892(3) . ?
N1 Si1 1.7043(15) 2 ?
C1 C6 1.388(4) . ?
C1 C2 1.393(4) . ?
C2 C3 1.388(4) . ?
C3 C4 1.373(5) . ?
C4 C5 1.372(5) . ?
C5 C6 1.386(4) . ?
C7 C12 1.389(4) . ?
C7 C8 1.397(4) . ?
C8 C9 1.384(5) . ?
C9 C10 1.372(5) . ?
C10 C11 1.375(5) . ?
C11 C12 1.388(5) . ?
C14 C15 1.527(4) . ?
C16 C17 1.540(5) . ?
C18 C19 1.532(4) . ?
