#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/24/2202452.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_2202452
loop_
_publ_author_name
'Jones, Matthew D.'
'Almeida Paz, Filipe A.'
'Davies, John E.'
'Johnson, Brian F. G.'
'Klinowski, Jacek'
_publ_section_title
;
A new polymorph of
[(S)-(-)-2-aminomethyl-1-ethylpyrrolidine-
\k^2^N,N'](1,5-cyclooctadiene)rhodium(I) trifluoromethanesulfonate
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              m1091
_journal_page_last               m1093
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Rh (C8 H12) (C7 H16 N2)] C F3 S O3'
_chemical_formula_moiety         'C15 H28 N2 Rh, C F3 O3 S'
_chemical_formula_sum            'C16 H28 F3 N2 O3 Rh S'
_chemical_formula_weight         488.37
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.7449(5)
_cell_length_b                   14.5747(7)
_cell_length_c                   22.9700(12)
_cell_measurement_temperature    180(2)
_cell_volume                     3932.0(3)
_diffrn_ambient_temperature      180(2)
_exptl_crystal_density_diffrn    1.650
_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               2202452
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Rh1 0.14464(5) 0.76174(4) 0.39523(2) 0.0397(3) Uani d . 1 . . Rh
N1 0.1038(6) 0.6159(5) 0.3878(3) 0.0528(18) Uani d . 1 . . N
N2 0.2723(6) 0.7089(5) 0.4508(3) 0.055(2) Uani d . 1 . . N
H2A 0.3410 0.7356 0.4418 0.066 Uiso calc R 1 . . H
H2D 0.2550 0.7234 0.4888 0.066 Uiso calc R 1 . . H
C1 -0.0848(10) 0.6185(9) 0.4376(5) 0.079(3) Uani d . 1 . . C
H1A -0.1272 0.5930 0.4706 0.119 Uiso calc R 1 . . H
H1B -0.1232 0.6021 0.4012 0.119 Uiso calc R 1 . . H
H1C -0.0814 0.6855 0.4412 0.119 Uiso calc R 1 . . H
C2 0.0308(11) 0.5812(8) 0.4374(4) 0.070(4) Uani d . 1 . . C
H2B 0.0263 0.5135 0.4350 0.084 Uiso calc R 1 . . H
H2C 0.0682 0.5970 0.4746 0.084 Uiso calc R 1 . . H
C3 0.0627(11) 0.5819(8) 0.3312(4) 0.073(3) Uani d . 1 . . C
H3A 0.0039 0.6234 0.3151 0.088 Uiso calc R 1 . . H
H3B 0.0297 0.5197 0.3353 0.088 Uiso calc R 1 . . H
C4 0.1680(12) 0.5795(8) 0.2914(5) 0.086(4) Uani d . 1 . . C
H4A 0.1734 0.5198 0.2711 0.103 Uiso calc R 1 . . H
H4B 0.1640 0.6290 0.2620 0.103 Uiso calc R 1 . . H
C5 0.2681(10) 0.5933(10) 0.3308(5) 0.084(4) Uani d . 1 . . C
H5A 0.2964 0.6572 0.3284 0.100 Uiso calc R 1 . . H
H5B 0.3308 0.5509 0.3205 0.100 Uiso calc R 1 . . H
C6 0.2219(8) 0.5723(7) 0.3921(5) 0.064(3) Uani d . 1 . . C
H6A 0.2125 0.5044 0.3960 0.076 Uiso calc R 1 . . H
C7 0.2820(11) 0.6071(9) 0.4447(5) 0.089(4) Uani d . 1 . . C
H7A 0.2495 0.5775 0.4798 0.107 Uiso calc R 1 . . H
H7B 0.3634 0.5900 0.4424 0.107 Uiso calc R 1 . . H
C8 -0.0095(8) 0.8101(8) 0.3559(4) 0.066(3) Uani d D 1 . . C
H8A -0.0689 0.7622 0.3489 0.079 Uiso calc R 1 . . H
C9 -0.0489(10) 0.8919(11) 0.3879(6) 0.110(5) Uani d D 1 . . C
H9A -0.0734 0.9380 0.3588 0.132 Uiso calc R 1 . . H
H9B -0.1174 0.8742 0.4103 0.132 Uiso calc R 1 . . H
C10 0.0291(13) 0.9366(10) 0.4275(7) 0.110(5) Uani d D 1 . . C
H10A -0.0079 0.9404 0.4661 0.132 Uiso calc R 1 . . H
H10B 0.0414 1.0001 0.4137 0.132 Uiso calc R 1 . . H
C11 0.1423(10) 0.8925(6) 0.4351(4) 0.068(3) Uani d D 1 . . C
H11A 0.1706 0.8928 0.4761 0.082 Uiso calc R 1 . . H
C12 0.2257(9) 0.8929(7) 0.3946(5) 0.074(3) Uani d D 1 . . C
H12A 0.3040 0.8922 0.4116 0.089 Uiso calc R 1 . . H
C13 0.2200(12) 0.9368(9) 0.3353(5) 0.094(4) Uani d D 1 . . C
H13A 0.2019 1.0027 0.3404 0.112 Uiso calc R 1 . . H
H13B 0.2965 0.9330 0.3173 0.112 Uiso calc R 1 . . H
C14 0.1383(13) 0.8979(8) 0.2951(4) 0.090(4) Uani d D 1 . . C
H14A 0.1784 0.8828 0.2584 0.108 Uiso calc R 1 . . H
H14B 0.0808 0.9454 0.2859 0.108 Uiso calc R 1 . . H
C15 0.0766(8) 0.8125(7) 0.3160(3) 0.063(3) Uani d D 1 . . C
H15A 0.0693 0.7643 0.2853 0.076 Uiso calc R 1 . . H
S1 0.09178(19) 0.2659(2) 0.40822(9) 0.0609(7) Uani d D 1 . . S
O1 0.0007(9) 0.3222(11) 0.4121(5) 0.192(7) Uani d D 1 . . O
O2 0.1910(6) 0.3068(8) 0.4301(3) 0.132(5) Uani d D 1 . . O
O3 0.0708(15) 0.1808(8) 0.4283(4) 0.216(8) Uani d D 1 . . O
C16 0.1166(10) 0.2547(9) 0.3321(4) 0.090(3) Uani d D 1 . . C
F1 0.1243(14) 0.3299(8) 0.3079(4) 0.212(6) Uani d D 1 . . F
F2 0.2096(9) 0.2136(10) 0.3201(5) 0.217(7) Uani d D 1 . . F
F3 0.0398(10) 0.2059(9) 0.3090(3) 0.204(7) Uani d D 1 . . F
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Rh1 0.0389(4) 0.0468(4) 0.0334(3) 0.0075(3) -0.0014(3) 0.0022(3)
N1 0.062(5) 0.061(5) 0.036(4) 0.003(4) -0.003(3) -0.005(4)
N2 0.053(5) 0.069(6) 0.042(4) 0.005(4) 0.001(3) 0.007(3)
C1 0.074(8) 0.083(9) 0.081(7) 0.001(6) 0.026(6) 0.008(6)
C2 0.109(10) 0.052(7) 0.050(6) -0.022(7) 0.005(6) 0.006(5)
C3 0.101(9) 0.055(7) 0.062(6) -0.008(6) 0.001(6) -0.006(5)
C4 0.116(11) 0.078(8) 0.064(7) 0.019(7) 0.006(8) -0.011(5)
C5 0.079(9) 0.093(10) 0.079(8) 0.040(7) 0.045(7) -0.013(7)
C6 0.061(6) 0.059(6) 0.072(7) 0.032(5) 0.003(7) 0.007(6)
C7 0.097(9) 0.085(10) 0.085(8) 0.044(8) -0.015(7) 0.010(7)
C8 0.051(6) 0.075(7) 0.071(6) 0.007(5) -0.024(5) 0.010(5)
C9 0.072(8) 0.135(12) 0.123(11) 0.061(8) -0.003(8) -0.030(10)
C10 0.129(13) 0.085(10) 0.115(11) 0.060(10) 0.015(10) -0.031(8)
C11 0.100(8) 0.047(5) 0.057(6) 0.011(7) -0.001(6) -0.004(4)
C12 0.098(9) 0.066(7) 0.059(6) -0.024(6) -0.017(7) 0.016(6)
C13 0.126(12) 0.085(9) 0.071(7) -0.040(8) -0.012(8) 0.025(6)
C14 0.124(11) 0.088(8) 0.057(6) -0.031(9) -0.022(8) 0.026(5)
C15 0.077(7) 0.082(8) 0.030(5) -0.001(6) 0.001(5) -0.001(5)
S1 0.0527(12) 0.0792(19) 0.0509(13) -0.0093(13) 0.0065(10) -0.0078(13)
O1 0.118(8) 0.301(19) 0.156(10) 0.077(10) 0.023(8) -0.063(11)
O2 0.076(6) 0.249(14) 0.072(5) -0.064(7) -0.002(4) -0.003(6)
O3 0.43(2) 0.138(11) 0.084(6) -0.126(14) 0.021(10) 0.023(7)
C16 0.114(9) 0.102(9) 0.056(6) -0.002(9) -0.017(6) -0.021(7)
F1 0.388(19) 0.156(9) 0.091(6) -0.009(13) 0.035(10) 0.060(6)
F2 0.168(9) 0.322(19) 0.161(9) 0.054(10) 0.065(7) -0.111(11)
F3 0.245(12) 0.304(17) 0.062(5) -0.140(12) -0.032(6) -0.019(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Rh1 C11 . 2.115(9) yes
Rh1 N2 . 2.114(6) yes
Rh1 C15 . 2.121(9) yes
Rh1 C12 . 2.135(10) yes
Rh1 C8 . 2.143(9) yes
Rh1 N1 . 2.186(7) yes
N1 C3 . 1.473(12) no
N1 C2 . 1.512(12) no
N1 C6 . 1.529(11) no
N2 C7 . 1.494(14) no
N2 H2A . 0.920 no
N2 H2D . 0.920 no
C1 C2 . 1.462(16) no
C1 H1A . 0.980 no
C1 H1B . 0.980 no
C1 H1C . 0.980 no
C2 H2B . 0.990 no
C2 H2C . 0.990 no
C3 C4 . 1.537(16) no
C3 H3A . 0.990 no
C3 H3B . 0.990 no
C4 C5 . 1.497(15) no
C4 H4A . 0.990 no
C4 H4B . 0.990 no
C5 C6 . 1.540(15) no
C5 H5A . 0.990 no
C5 H5B . 0.990 no
C6 C7 . 1.490(15) no
C6 H6A . 1.000 no
C7 H7A . 0.990 no
C7 H7B . 0.990 no
C8 C15 . 1.365(8) no
C8 C9 . 1.474(15) no
C8 H8A . 1.000 no
C9 C10 . 1.446(14) no
C9 H9A . 0.990 no
C9 H9B . 0.990 no
C10 C11 . 1.486(16) no
C10 H10A . 0.990 no
C10 H10B . 0.990 no
C11 C12 . 1.351(9) no
C11 H11A . 1.000 no
C12 C13 . 1.507(15) no
C12 H12A . 1.000 no
C13 C14 . 1.448(12) no
C13 H13A . 0.990 no
C13 H13B . 0.990 no
C14 C15 . 1.519(14) no
C14 H14A . 0.990 no
C14 H14B . 0.990 no
C15 H15A . 1.000 no
S1 O1 . 1.351(10) no
S1 O3 . 1.346(10) no
S1 O2 . 1.402(7) no
S1 C16 . 1.780(10) no
C16 F1 . 1.232(13) no
C16 F3 . 1.266(11) no
C16 F2 . 1.276(13) no