#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (mar 27 de ene de 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/27/4062790.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_4062790
loop_
_publ_author_name
'Hetterscheid, Dennis G.H.'
'Smits, Jan M. M.'
'de Bruin, Bas'
_publ_section_title
;
Rhodium η¹-Norbornenyl Copmplexes; Possibilities for Catalitic
Oxidation of Norbornadiene to Norbornenone
;
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049654x
_journal_year                    2004
_chemical_formula_sum            'C44 H44 B Cl N3 O Rh'
_chemical_formula_weight         779.99
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                68.189(4)
_cell_angle_beta                 86.382(5)
_cell_angle_gamma                75.528(4)
_cell_formula_units_Z            2
_cell_length_a                   10.2395(5)
_cell_length_b                   13.8332(7)
_cell_length_c                   14.5277(8)
_cell_measurement_temperature    208(2)
_cell_volume                     1848.84(17)
_diffrn_ambient_temperature      208(2)
_exptl_crystal_density_diffrn    1.401
_refine_ls_R_factor_obs          0.0653
_refine_ls_wR_factor_obs         0.1577
_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 (61 time).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4062790
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.11887(6) 0.36889(4) 0.06499(4) 0.0616(3) Uani 1 d . . .
Cl1 Cl 0.1062(2) 0.55140(15) 0.03873(17) 0.0825(7) Uani 1 d . . .
C1 C 0.3902(19) 0.3674(12) 0.1558(18) 0.250(12) Uani 1 d . . .
H1 H 0.4152 0.4204 0.0943 0.300 Uiso 1 calc R . .
C2 C 0.3042(10) 0.3036(7) 0.1400(8) 0.109(4) Uani 1 d . . .
H2 H 0.3591 0.2719 0.0950 0.131 Uiso 1 calc R . .
C3 C 0.3192(14) 0.2071(10) 0.2358(10) 0.145(5) Uani 1 d . . .
H3 H 0.2358 0.2089 0.2741 0.174 Uiso 1 calc R . .
C4 C 0.4314(18) 0.2166(18) 0.2874(14) 0.218(12) Uani 1 d . . .
H4 H 0.4787 0.1493 0.3403 0.262 Uiso 1 calc R . .
C5 C 0.351(3) 0.3054(18) 0.3240(18) 0.37(2) Uani 1 d . . .
H5 H 0.3135 0.3011 0.3857 0.449 Uiso 1 calc R . .
C6 C 0.352(3) 0.404(2) 0.227(3) 0.37(3) Uani 1 d . . .
H6 H 0.3296 0.4764 0.2211 0.448 Uiso 1 calc R . .
C7 C 0.5130(13) 0.2628(13) 0.2107(15) 0.171(7) Uani 1 d . . .
H7A H 0.5464 0.2193 0.1702 0.205 Uiso 1 calc R . .
H7B H 0.5878 0.2811 0.2340 0.205 Uiso 1 calc R . .
O8 O 0.3646(10) 0.1066(6) 0.2158(6) 0.139(3) Uani 1 d . . .
H8 H 0.3908 0.1207 0.1581 0.209 Uiso 1 calc R . .
N1 N 0.2195(7) 0.3612(6) -0.0611(5) 0.0757(18) Uani 1 d . . .
N2 N 0.0066(6) 0.3373(5) 0.1930(5) 0.0771(19) Uani 1 d . . .
N3 N 0.1115(7) 0.2183(5) 0.0829(6) 0.084(2) Uani 1 d . . .
H3A H 0.1873 0.1706 0.1185 0.101 Uiso 1 calc R . .
C11 C 0.1112(11) 0.2126(7) -0.0157(9) 0.106(3) Uani 1 d . . .
H11A H 0.0189 0.2393 -0.0440 0.127 Uiso 1 calc R . .
H11B H 0.1438 0.1377 -0.0103 0.127 Uiso 1 calc R . .
C12 C 0.2002(11) 0.2788(8) -0.0823(8) 0.096(3) Uani 1 d . . .
C13 C 0.2596(17) 0.2589(12) -0.1639(12) 0.147(5) Uani 1 d . . .
H13 H 0.2448 0.2016 -0.1784 0.177 Uiso 1 calc R . .
C14 C 0.3381(17) 0.3200(15) -0.2226(12) 0.151(6) Uani 1 d . . .
H14 H 0.3777 0.3053 -0.2776 0.181 Uiso 1 calc R . .
C15 C 0.3598(12) 0.4021(14) -0.2025(9) 0.136(5) Uani 1 d . . .
H15 H 0.4142 0.4462 -0.2424 0.164 Uiso 1 calc R . .
C16 C 0.2972(11) 0.4188(9) -0.1189(8) 0.092(3) Uani 1 d . . .
C17 C 0.3349(14) 0.4951(13) -0.0987(12) 0.184(7) Uani 1 d . . .
H17A H 0.2619 0.5596 -0.1173 0.276 Uiso 1 calc R . .
H17B H 0.4139 0.5109 -0.1360 0.276 Uiso 1 calc R . .
H17C H 0.3562 0.4700 -0.0283 0.276 Uiso 1 calc R . .
C21 C -0.0094(10) 0.1953(7) 0.1398(8) 0.103(3) Uani 1 d . . .
H21A H 0.0049 0.1175 0.1744 0.124 Uiso 1 calc R . .
H21B H -0.0872 0.2201 0.0937 0.124 Uiso 1 calc R . .
C22 C -0.0398(9) 0.2485(7) 0.2136(8) 0.089(3) Uani 1 d . . .
C23 C -0.1160(11) 0.2122(9) 0.2963(10) 0.106(3) Uani 1 d . . .
H23 H -0.1450 0.1490 0.3104 0.128 Uiso 1 calc R . .
C24 C -0.1472(12) 0.2679(13) 0.3551(10) 0.131(5) Uani 1 d . . .
H24 H -0.2024 0.2461 0.4093 0.157 Uiso 1 calc R . .
C25 C -0.0992(11) 0.3572(11) 0.3373(9) 0.117(4) Uani 1 d . . .
H25 H -0.1192 0.3935 0.3817 0.141 Uiso 1 calc R . .
C26 C -0.0199(9) 0.3971(10) 0.2534(7) 0.106(4) Uani 1 d . . .
H26 H 0.0118 0.4590 0.2402 0.127 Uiso 1 calc R . .
B1 B 0.8248(9) 0.2038(8) 0.6892(7) 0.071(2) Uani 1 d . . .
C31 C 0.7718(7) 0.1391(6) 0.6290(5) 0.0621(19) Uani 1 d . . .
C32 C 0.8545(7) 0.0608(6) 0.5992(5) 0.0639(19) Uani 1 d . . .
H32 H 0.9470 0.0403 0.6166 0.077 Uiso 1 calc R . .
C33 C 0.8088(8) 0.0117(7) 0.5456(6) 0.078(2) Uani 1 d . . .
H33 H 0.8699 -0.0403 0.5268 0.094 Uiso 1 calc R . .
C34 C 0.6749(9) 0.0381(8) 0.5195(7) 0.096(3) Uani 1 d . . .
H34 H 0.6426 0.0058 0.4819 0.115 Uiso 1 calc R . .
C35 C 0.5900(9) 0.1124(10) 0.5497(8) 0.116(4) Uani 1 d . . .
H35 H 0.4975 0.1316 0.5329 0.140 Uiso 1 calc R . .
C36 C 0.6369(8) 0.1603(8) 0.6047(7) 0.089(3) Uani 1 d . . .
H36 H 0.5744 0.2092 0.6264 0.106 Uiso 1 calc R . .
C41 C 0.7998(12) 0.3306(9) 0.6199(8) 0.101(3) Uani 1 d . . .
C42 C 0.6974(16) 0.3827(10) 0.5531(13) 0.168(6) Uani 1 d . . .
H42 H 0.6571 0.3490 0.5212 0.202 Uiso 1 calc R . .
C43 C 0.650(5) 0.509(3) 0.533(5) 0.76(7) Uani 1 d . . .
H43 H 0.5832 0.5458 0.5635 0.910 Uiso 1 calc R . .
C44 C 0.699(3) 0.531(3) 0.4911(14) 0.32(2) Uani 1 d . . .
H44 H 0.6773 0.5602 0.4228 0.379 Uiso 1 calc R . .
C45 C 0.836(2) 0.5192(13) 0.5377(15) 0.205(9) Uani 1 d . . .
H45 H 0.8833 0.5727 0.5241 0.246 Uiso 1 calc R . .
C46 C 0.8803(19) 0.3970(12) 0.6142(13) 0.182(6) Uani 1 d . . .
H46 H 0.9597 0.3723 0.6538 0.219 Uiso 1 calc R . .
C51 C 0.7450(8) 0.1948(7) 0.7902(6) 0.077(2) Uani 1 d . . .
C52 C 0.7384(9) 0.2689(8) 0.8378(8) 0.098(3) Uani 1 d . . .
H52 H 0.7790 0.3267 0.8085 0.118 Uiso 1 calc R . .
C53 C 0.6730(13) 0.2577(13) 0.9272(9) 0.137(5) Uani 1 d . . .
H53 H 0.6706 0.3066 0.9585 0.165 Uiso 1 calc R . .
C54 C 0.6102(17) 0.1708(19) 0.9700(11) 0.183(9) Uani 1 d . . .
H54 H 0.5617 0.1644 1.0282 0.219 Uiso 1 calc R . .
C55 C 0.6195(19) 0.0976(16) 0.9280(13) 0.184(8) Uani 1 d . . .
H55 H 0.5847 0.0369 0.9594 0.220 Uiso 1 calc R . .
C56 C 0.6810(12) 0.1131(9) 0.8379(8) 0.113(3) Uani 1 d . . .
H56 H 0.6793 0.0647 0.8069 0.135 Uiso 1 calc R . .
C61 C 0.9859(9) 0.1505(9) 0.7150(10) 0.099(3) Uani 1 d . . .
C62 C 1.0330(10) 0.0770(8) 0.8107(12) 0.129(5) Uani 1 d . . .
H62 H 0.9712 0.0645 0.8619 0.155 Uiso 1 calc R . .
C63 C 1.1686(16) 0.0222(11) 0.8318(19) 0.219(12) Uani 1 d . . .
H63 H 1.1995 -0.0261 0.8959 0.263 Uiso 1 calc R . .
C64 C 1.2589(18) 0.043(2) 0.750(3) 0.27(2) Uani 1 d . . .
H64 H 1.3499 0.0052 0.7598 0.323 Uiso 1 calc R . .
C65 C 1.2141(17) 0.116(2) 0.663(2) 0.254(19) Uani 1 d . . .
H65 H 1.2768 0.1318 0.6126 0.305 Uiso 1 calc R . .
C66 C 1.0808(10) 0.1709(12) 0.6405(12) 0.148(5) Uani 1 d . . .
H66 H 1.0537 0.2212 0.5763 0.178 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 N3 2.021(6) . y
Rh1 N1 2.068(7) . y
Rh1 C2 2.069(8) . y
Rh1 N2 2.086(7) . y
Rh1 Cl1 2.3799(18) . y
Rh1 Cl1 2.5945(18) 2_565 y
Cl1 Rh1 2.5944(18) 2_565 y
C1 C6 1.31(3) . y
C1 C2 1.473(16) . y
C1 C7 1.634(19) . y
C2 C3 1.511(15) . y
C3 C4 1.47(2) . y
C3 O8 1.481(14) . y
C4 C7 1.40(2) . y
C4 C5 1.55(3) . y
C5 C6 1.55(5) . y
N1 C16 1.307(12) . y
N1 C12 1.348(11) . y
N2 C22 1.351(11) . y
N2 C26 1.387(12) . y
N3 C11 1.464(12) . y
N3 C21 1.480(12) . y
C11 C12 1.501(14) . y
C12 C13 1.384(16) . y
C13 C14 1.343(19) . y
C14 C15 1.34(2) . y
C15 C16 1.406(16) . y
C16 C17 1.340(18) . y
C21 C22 1.488(13) . y
C22 C23 1.391(14) . y
C23 C24 1.325(16) . y
C24 C25 1.373(16) . y
C25 C26 1.432(15) . y
B1 C51 1.612(12) . y
B1 C41 1.629(14) . y
B1 C61 1.635(13) . y
B1 C31 1.657(12) . y
C31 C36 1.379(10) . y
C31 C32 1.386(10) . y
C32 C33 1.373(10) . y
C33 C34 1.367(11) . y
C34 C35 1.359(13) . y
C35 C36 1.381(12) . y
C41 C42 1.338(18) . y
C41 C46 1.358(17) . y
C42 C43 1.61(4) . y
C43 C44 0.78(6) . y
C44 C45 1.54(3) . y
C45 C46 1.61(2) . y
C51 C56 1.385(13) . y
C51 C52 1.422(12) . y
C52 C53 1.397(14) . y
C53 C54 1.42(2) . y
C54 C55 1.35(2) . y
C55 C56 1.382(17) . y
C61 C66 1.404(15) . y
C61 C62 1.410(16) . y
C62 C63 1.396(16) . y
C63 C64 1.44(4) . y
C64 C65 1.32(5) . y
C65 C66 1.38(2) . y
