#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:31:56 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178517 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/21/4062101.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_4062101
loop_
_publ_author_name
'Hetterscheid, Dennis G.H.'
'de Bruin, Bas'
'Smits, Jan M. M.'
'Gal, Anton W.'
_publ_section_title
;
Disproportionation of RhII(cod) to RhI(cod) and
RhIII(cycloocta-2,5-dien-1-yl); Hydrogen atom transfer vs electron
and proton transfer.
;
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C24 H32 F12 N3 O2 P2 Rh'
_chemical_formula_weight         787.38
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.562(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.9720(12)
_cell_length_b                   15.514(3)
_cell_length_c                   18.2190(18)
_cell_measurement_temperature    293(2)
_cell_volume                     3048.7(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.715
_refine_ls_R_factor_obs          0.0791
_refine_ls_wR_factor_obs         0.1951
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (50 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4062101
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.11859(5) 0.14807(4) 0.17613(3) 0.0469(2) Uani 1 d . . .
C1 C 0.1008(11) 0.2070(8) 0.0627(5) 0.080(3) Uani 1 d . . .
H1 H 0.178(10) 0.180(7) 0.037(6) 0.096 Uiso 1 d . . .
C2 C 0.0053(11) 0.1538(8) 0.0611(6) 0.081(3) Uani 1 d . . .
H2 H 0.018(11) 0.103(7) 0.051(6) 0.097 Uiso 1 d . . .
C3 C -0.1186(9) 0.1703(7) 0.0810(6) 0.080(3) Uani 1 d . . .
H3A H -0.1466 0.2288 0.0691 0.096 Uiso 1 calc R . .
H3B H -0.1806 0.1300 0.0565 0.096 Uiso 1 calc R . .
C4 C -0.0886(8) 0.1556(7) 0.1627(5) 0.066(2) Uani 1 d . . .
H4 H -0.140(9) 0.104(6) 0.186(5) 0.079 Uiso 1 d . . .
C5 C -0.0287(9) 0.2143(7) 0.2157(6) 0.071(3) Uani 1 d . . .
H5 H -0.037(9) 0.205(7) 0.269(6) 0.085 Uiso 1 d . . .
C6 C 0.0552(10) 0.2751(6) 0.2026(6) 0.077(3) Uani 1 d . . .
H6 H 0.125(10) 0.300(7) 0.218(6) 0.092 Uiso 1 d . . .
C7 C 0.0369(13) 0.3347(8) 0.1323(8) 0.109(4) Uani 1 d . . .
H7A H -0.0510 0.3387 0.1118 0.131 Uiso 1 calc R . .
H7B H 0.0659 0.3921 0.1476 0.131 Uiso 1 calc R . .
C8 C 0.1035(12) 0.3042(9) 0.0721(8) 0.115(5) Uani 1 d . . .
H8A H 0.1891 0.3232 0.0838 0.138 Uiso 1 calc R . .
H8B H 0.0657 0.3306 0.0252 0.138 Uiso 1 calc R . .
N1 N 0.1699(6) 0.0234(4) 0.1479(3) 0.0514(15) Uani 1 d . . .
C11 C 0.3675(8) 0.0913(7) 0.1478(6) 0.076(3) Uani 1 d . . .
H11A H 0.4476 0.0762 0.1771 0.092 Uiso 1 calc R . .
H11B H 0.3807 0.1103 0.0991 0.092 Uiso 1 calc R . .
C12 C 0.2872(8) 0.0136(6) 0.1383(4) 0.058(2) Uani 1 d . . .
C13 C 0.3316(10) -0.0662(8) 0.1198(6) 0.080(3) Uani 1 d . . .
H13 H 0.4133 -0.0727 0.1134 0.095 Uiso 1 calc R . .
C14 C 0.2517(13) -0.1346(8) 0.1110(6) 0.090(4) Uani 1 d . . .
H14 H 0.2795 -0.1884 0.0988 0.108 Uiso 1 calc R . .
C15 C 0.1335(11) -0.1252(7) 0.1200(5) 0.076(3) Uani 1 d . . .
H15 H 0.0791 -0.1717 0.1134 0.092 Uiso 1 calc R . .
C16 C 0.0950(9) -0.0461(6) 0.1390(5) 0.066(2) Uani 1 d . . .
H16 H 0.0137 -0.0398 0.1462 0.079 Uiso 1 calc R . .
N2 N 0.1778(6) 0.1080(4) 0.2847(3) 0.0500(15) Uani 1 d . . .
C21 C 0.3675(9) 0.1734(7) 0.2648(5) 0.076(3) Uani 1 d . . .
H21A H 0.3650 0.2337 0.2785 0.091 Uiso 1 calc R . .
H21B H 0.4535 0.1552 0.2738 0.091 Uiso 1 calc R . .
C22 C 0.2976(8) 0.1214(6) 0.3120(5) 0.062(2) Uani 1 d . . .
C23 C 0.3514(9) 0.0883(7) 0.3820(5) 0.080(3) Uani 1 d . . .
H23 H 0.4355 0.0969 0.4001 0.096 Uiso 1 calc R . .
C24 C 0.2835(10) 0.0447(7) 0.4232(5) 0.081(3) Uani 1 d . . .
H24 H 0.3194 0.0227 0.4696 0.097 Uiso 1 calc R . .
C25 C 0.1578(10) 0.0329(6) 0.3952(5) 0.073(3) Uani 1 d . . .
H25 H 0.1079 0.0042 0.4234 0.088 Uiso 1 calc R . .
C26 C 0.1084(8) 0.0638(6) 0.3259(5) 0.061(2) Uani 1 d . . .
H26 H 0.0250 0.0542 0.3066 0.073 Uiso 1 calc R . .
N3 N 0.3142(6) 0.1632(5) 0.1848(4) 0.0586(18) Uani 1 d . . .
H3 H 0.3279 0.2129 0.1610 0.070 Uiso 1 calc R . .
P1 P 0.2457(3) -0.40386(18) 0.12295(18) 0.0819(8) Uani 1 d . . .
F1 F 0.3426(9) -0.4674(7) 0.1102(10) 0.239(7) Uani 1 d . . .
F2 F 0.3375(11) -0.3399(8) 0.1546(11) 0.289(10) Uani 1 d . . .
F3 F 0.1456(11) -0.3366(6) 0.1341(8) 0.199(6) Uani 1 d . . .
F4 F 0.1488(13) -0.4634(9) 0.0756(9) 0.239(7) Uani 1 d . . .
F5 F 0.249(2) -0.3603(10) 0.0510(9) 0.290(9) Uani 1 d . . .
F6 F 0.1982(15) -0.4547(10) 0.1828(7) 0.237(7) Uani 1 d . . .
P2 P -0.2881(2) -0.4072(2) -0.39918(16) 0.0774(8) Uani 1 d . . .
F7 F -0.3811(11) -0.3805(9) -0.4670(5) 0.206(6) Uani 1 d . . .
F8 F -0.3560(9) -0.4941(6) -0.3978(6) 0.156(3) Uani 1 d . . .
F9 F -0.1873(7) -0.4384(7) -0.3312(4) 0.141(3) Uani 1 d . . .
F10 F -0.2125(10) -0.3210(6) -0.3965(6) 0.166(4) Uani 1 d . . .
F11 F -0.3666(7) -0.3673(6) -0.3448(5) 0.141(3) Uani 1 d . . .
F12 F -0.2032(7) -0.4478(5) -0.4528(4) 0.116(2) Uani 1 d . . .
O31 O 0.6837(8) 0.1730(7) 0.6166(5) 0.112(3) Uani 1 d . . .
C32 C 0.5916(13) 0.2196(11) 0.5670(7) 0.124(5) Uani 1 d . . .
H32A H 0.6098 0.2167 0.5169 0.149 Uiso 1 calc R . .
H32B H 0.5942 0.2796 0.5819 0.149 Uiso 1 calc R . .
C33 C 0.4686(11) 0.1857(9) 0.5665(7) 0.105(4) Uani 1 d . . .
H33A H 0.4086 0.2181 0.5314 0.126 Uiso 1 calc R . .
H33B H 0.4650 0.1259 0.5505 0.126 Uiso 1 calc R . .
O34 O 0.4398(7) 0.1913(5) 0.6371(4) 0.091(2) Uani 1 d . . .
C35 C 0.5329(14) 0.1442(10) 0.6897(8) 0.127(6) Uani 1 d . . .
H35A H 0.5288 0.0834 0.6771 0.153 Uiso 1 calc R . .
H35B H 0.5157 0.1505 0.7398 0.153 Uiso 1 calc R . .
C36 C 0.6572(12) 0.1770(13) 0.6875(7) 0.137(6) Uani 1 d . . .
H36A H 0.6634 0.2363 0.7046 0.164 Uiso 1 calc R . .
H36B H 0.7178 0.1433 0.7211 0.164 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
Rh1 N2 2.062(6) . y
Rh1 N1 2.104(7) . y
Rh1 N3 2.136(6) . y
Rh1 C5 2.148(9) . y
Rh1 C6 2.173(9) . y
Rh1 C2 2.233(9) . y
Rh1 C1 2.236(9) . y
Rh1 C4 2.245(8) . y
C1 C2 1.331(16) . y
C1 C8 1.516(18) . y
C2 C3 1.491(15) . y
C3 C4 1.482(14) . y
C4 C5 1.400(14) . y
C5 C6 1.370(14) . y
C6 C7 1.562(16) . y
C7 C8 1.501(18) . y
N1 C12 1.339(10) . y
N1 C16 1.346(11) . y
C11 N3 1.478(12) . y
C11 C12 1.484(13) . y
C12 C13 1.395(13) . y
C13 C14 1.367(16) . y
C14 C15 1.345(16) . y
C15 C16 1.363(13) . y
N2 C22 1.333(10) . y
N2 C26 1.349(10) . y
C21 N3 1.477(11) . y
C21 C22 1.490(12) . y
C22 C23 1.402(12) . y
C23 C24 1.334(13) . y
C24 C25 1.393(13) . y
C25 C26 1.367(12) . y
P1 F2 1.455(10) . y
P1 F5 1.482(13) . y
P1 F1 1.499(9) . y
P1 F6 1.514(12) . y
P1 F4 1.546(13) . y
P1 F3 1.555(9) . y
P2 F7 1.509(8) . y
P2 F8 1.542(9) . y
P2 F11 1.556(7) . y
P2 F10 1.570(9) . y
P2 F9 1.577(8) . y
P2 F12 1.597(7) . y
O31 C36 1.376(14) . y
O31 C32 1.423(15) . y
C32 C33 1.447(17) . y
C33 O34 1.383(14) . y
O34 C35 1.461(15) . y
C35 C36 1.46(2) . y
