#------------------------------------------------------------------------------
#$Date: 2018-08-20 03:45:43 +0300 (Mon, 20 Aug 2018) $
#$Revision: 209968 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/09/4060980.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_4060980
loop_
_publ_author_name
'Haynes, Anthony'
'Haslam, Claire E.'
'Bonnington, Kevin J.'
'Parish, Louise'
'Adams, Harry'
'Spey, Sharon E.'
'Marder, Todd B.'
'Coventry, David N.'
_publ_section_title
;
 Facile Alkene Insertion into a Rhodium(III)--Acetyl Bond:
 Potential Catalysts for CO/Alkene Copolymerization
;
_journal_coden_ASTM              ORGND7
_journal_issue                   25
_journal_name_full               Organometallics
_journal_page_first              5907
_journal_page_last               5909
_journal_paper_doi               10.1021/om049258e
_journal_volume                  23
_journal_year                    2004
_chemical_formula_sum            'C20 H26 B F4 O2 Rh'
_chemical_formula_weight         488.13
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   32.942(17)
_cell_length_b                   15.150(8)
_cell_length_c                   8.584(5)
_cell_measurement_temperature    298(2)
_cell_volume                     4284(4)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.514
_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               4060980
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'
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
Rh1A Rh 0.544247(18) 0.21735(4) 0.9156(2) 0.05426(19) Uani 1 1 d . . .
O1A O 0.5818(2) 0.0376(5) 0.9769(13) 0.110(3) Uani 1 1 d . . .
O2A O 0.4911(2) 0.1802(5) 0.7908(8) 0.0802(19) Uani 1 1 d . . .
C1A C 0.5650(2) 0.1025(6) 0.9566(17) 0.081(3) Uani 1 1 d . . .
C2A C 0.5564(3) 0.3577(5) 0.9599(14) 0.0709(13) Uani 1 1 d U . .
C3A C 0.5913(3) 0.3016(6) 0.9936(13) 0.0691(13) Uani 1 1 d U . .
C4A C 0.6046(3) 0.2699(7) 0.8429(13) 0.0712(13) Uani 1 1 d U . .
C5A C 0.5773(3) 0.2955(6) 0.7316(13) 0.0751(14) Uani 1 1 d U . .
C6A C 0.5470(3) 0.3516(7) 0.8034(14) 0.0761(13) Uani 1 1 d U . .
C7A C 0.4594(3) 0.1783(7) 0.8698(12) 0.0724(15) Uani 1 1 d U . .
C8A C 0.4608(3) 0.1907(7) 1.0442(13) 0.0726(12) Uani 1 1 d U . .
H8AA H 0.4444 0.2422 1.0736 0.087 Uiso 1 1 calc R . .
C9A C 0.4457(3) 0.1080(7) 1.1343(13) 0.0760(13) Uani 1 1 d U . .
H9AA H 0.4210 0.0801 1.0943 0.091 Uiso 1 1 calc R . .
C10A C 0.4448(3) 0.1362(7) 1.3045(13) 0.0802(14) Uani 1 1 d U . .
H10A H 0.4216 0.1457 1.3641 0.096 Uiso 1 1 calc R . .
C11A C 0.4804(3) 0.1442(7) 1.3494(13) 0.0799(14) Uani 1 1 d U . .
H11A H 0.4881 0.1603 1.4496 0.096 Uiso 1 1 calc R . .
C12A C 0.5089(3) 0.1242(6) 1.2185(12) 0.0758(13) Uani 1 1 d U . .
H12A H 0.5366 0.1084 1.2495 0.091 Uiso 1 1 calc R . .
C13A C 0.5054(3) 0.2023(7) 1.1060(13) 0.0717(14) Uani 1 1 d U . .
H13A H 0.5065 0.2567 1.1675 0.086 Uiso 1 1 calc R . .
C14A C 0.4847(3) 0.0504(6) 1.1312(12) 0.0766(14) Uani 1 1 d U . .
H14A H 0.4947 0.0387 1.0270 0.092 Uiso 1 1 calc R . .
H14B H 0.4822 -0.0039 1.1903 0.092 Uiso 1 1 calc R . .
C15A C 0.5371(3) 0.4161(7) 1.0914(16) 0.095(2) Uani 1 1 d U . .
H15A H 0.5134 0.4452 1.0517 0.143 Uiso 1 1 calc R . .
H15B H 0.5564 0.4595 1.1250 0.143 Uiso 1 1 calc R . .
H15C H 0.5297 0.3794 1.1780 0.143 Uiso 1 1 calc R . .
C16A C 0.6129(3) 0.2953(7) 1.1446(13) 0.082(2) Uani 1 1 d U . .
H16A H 0.6326 0.3418 1.1518 0.123 Uiso 1 1 calc R . .
H16B H 0.6264 0.2392 1.1514 0.123 Uiso 1 1 calc R . .
H16C H 0.5938 0.3007 1.2283 0.123 Uiso 1 1 calc R . .
C17A C 0.6411(3) 0.2135(6) 0.8195(14) 0.082(2) Uani 1 1 d U . .
H17A H 0.6637 0.2498 0.7889 0.123 Uiso 1 1 calc R . .
H17B H 0.6357 0.1708 0.7395 0.123 Uiso 1 1 calc R . .
H17C H 0.6475 0.1836 0.9149 0.123 Uiso 1 1 calc R . .
C18A C 0.5784(4) 0.2762(8) 0.5596(15) 0.098(2) Uani 1 1 d U . .
H18A H 0.5950 0.3194 0.5080 0.147 Uiso 1 1 calc R . .
H18B H 0.5513 0.2785 0.5183 0.147 Uiso 1 1 calc R . .
H18C H 0.5896 0.2184 0.5427 0.147 Uiso 1 1 calc R . .
C19A C 0.5121(3) 0.3905(8) 0.7169(15) 0.099(2) Uani 1 1 d U . .
H19A H 0.4944 0.4200 0.7888 0.149 Uiso 1 1 calc R . .
H19B H 0.4974 0.3444 0.6647 0.149 Uiso 1 1 calc R . .
H19C H 0.5220 0.4321 0.6416 0.149 Uiso 1 1 calc R . .
C20A C 0.4209(3) 0.1590(8) 0.7795(14) 0.095(2) Uani 1 1 d U . .
H20A H 0.4273 0.1524 0.6709 0.142 Uiso 1 1 calc R . .
H20B H 0.4021 0.2068 0.7926 0.142 Uiso 1 1 calc R . .
H20C H 0.4089 0.1054 0.8176 0.142 Uiso 1 1 calc R . .
Rh1B Rh 0.709615(17) 0.77549(4) 0.9668(2) 0.05240(18) Uani 1 1 d . . .
O1B O 0.7367(4) 0.7725(8) 1.2948(11) 0.157(5) Uani 1 1 d . . .
O2B O 0.64686(16) 0.7440(4) 0.9892(9) 0.0711(17) Uani 1 1 d . . .
C1B C 0.7247(4) 0.7677(8) 1.1742(13) 0.091(4) Uani 1 1 d . . .
C2B C 0.7352(2) 0.9117(5) 0.9258(12) 0.0612(12) Uani 1 1 d U . .
C3B C 0.7633(2) 0.8433(5) 0.8832(10) 0.0578(12) Uani 1 1 d U . .
C4B C 0.7461(3) 0.7960(5) 0.7521(10) 0.0549(12) Uani 1 1 d U . .
C5B C 0.7060(2) 0.8299(5) 0.7308(10) 0.0569(12) Uani 1 1 d U . .
C6B C 0.7008(3) 0.9036(5) 0.8396(11) 0.0610(12) Uani 1 1 d U . .
C7B C 0.6370(3) 0.6678(6) 0.9610(14) 0.0782(16) Uani 1 1 d U . .
C8B C 0.6676(3) 0.6012(6) 0.9198(15) 0.0815(14) Uani 1 1 d U . .
H8BA H 0.6637 0.5793 0.8134 0.098 Uiso 1 1 calc R . .
C9B C 0.6669(3) 0.5205(6) 1.0466(15) 0.0884(14) Uani 1 1 d U . .
H9BA H 0.6403 0.4964 1.0743 0.106 Uiso 1 1 calc R . .
C10B C 0.6975(3) 0.4567(7) 0.9817(16) 0.0939(16) Uani 1 1 d U . .
H10B H 0.6914 0.4036 0.9327 0.113 Uiso 1 1 calc R . .
C11B C 0.7345(4) 0.4883(7) 1.0054(14) 0.0923(16) Uani 1 1 d U . .
H11B H 0.7588 0.4601 0.9822 0.111 Uiso 1 1 calc R . .
C12B C 0.7297(3) 0.5796(7) 1.0778(14) 0.0871(14) Uani 1 1 d U . .
H12B H 0.7533 0.6036 1.1330 0.105 Uiso 1 1 calc R . .
C13B C 0.7117(3) 0.6370(5) 0.9450(16) 0.0796(15) Uani 1 1 d U . .
H13B H 0.7272 0.6236 0.8504 0.096 Uiso 1 1 calc R . .
C14B C 0.6914(3) 0.5604(7) 1.1769(13) 0.0892(15) Uani 1 1 d U . .
H14C H 0.6967 0.5188 1.2604 0.107 Uiso 1 1 calc R . .
H14D H 0.6792 0.6136 1.2184 0.107 Uiso 1 1 calc R . .
C15B C 0.7444(3) 0.9810(7) 1.0480(13) 0.082(2) Uani 1 1 d U . .
H15D H 0.7550 1.0329 0.9985 0.123 Uiso 1 1 calc R . .
H15E H 0.7641 0.9584 1.1202 0.123 Uiso 1 1 calc R . .
H15F H 0.7199 0.9957 1.1029 0.123 Uiso 1 1 calc R . .
C16B C 0.8062(2) 0.8304(6) 0.9434(11) 0.0685(19) Uani 1 1 d U . .
H16D H 0.8244 0.8681 0.8869 0.103 Uiso 1 1 calc R . .
H16E H 0.8141 0.7700 0.9291 0.103 Uiso 1 1 calc R . .
H16F H 0.8071 0.8449 1.0522 0.103 Uiso 1 1 calc R . .
C17B C 0.7671(3) 0.7267(5) 0.6595(11) 0.0624(18) Uani 1 1 d U . .
H17D H 0.7807 0.7535 0.5726 0.094 Uiso 1 1 calc R . .
H17E H 0.7475 0.6848 0.6221 0.094 Uiso 1 1 calc R . .
H17F H 0.7866 0.6970 0.7240 0.094 Uiso 1 1 calc R . .
C18B C 0.6753(3) 0.8028(6) 0.6122(12) 0.070(2) Uani 1 1 d U . .
H18D H 0.6797 0.8353 0.5176 0.106 Uiso 1 1 calc R . .
H18E H 0.6485 0.8150 0.6509 0.106 Uiso 1 1 calc R . .
H18F H 0.6779 0.7408 0.5917 0.106 Uiso 1 1 calc R . .
C19B C 0.6633(3) 0.9621(7) 0.8365(13) 0.082(2) Uani 1 1 d U . .
H19D H 0.6683 1.0125 0.7717 0.123 Uiso 1 1 calc R . .
H19E H 0.6571 0.9813 0.9404 0.123 Uiso 1 1 calc R . .
H19F H 0.6407 0.9293 0.7956 0.123 Uiso 1 1 calc R . .
C20B C 0.5935(3) 0.6417(6) 0.9600(15) 0.090(2) Uani 1 1 d U . .
H20D H 0.5771 0.6911 0.9904 0.135 Uiso 1 1 calc R . .
H20E H 0.5894 0.5939 1.0318 0.135 Uiso 1 1 calc R . .
H20F H 0.5860 0.6231 0.8570 0.135 Uiso 1 1 calc R . .
B1 B 0.35234(17) 0.9428(4) 0.8623(7) 0.094(5) Uani 1 1 d D . .
F1 F 0.3903(2) 0.9448(6) 0.9111(13) 0.243(7) Uani 1 1 d D . .
F2 F 0.3304(2) 0.8933(5) 0.9568(10) 0.197(4) Uani 1 1 d D . .
F3 F 0.3376(2) 1.0237(4) 0.8599(12) 0.213(7) Uani 1 1 d D . .
F4 F 0.3511(3) 0.9092(7) 0.7205(9) 0.233(6) Uani 1 1 d D . .
B2 B 0.1003(2) 0.9359(5) 0.4808(8) 0.124(7) Uani 1 1 d D . .
F5 F 0.1024(5) 1.0039(7) 0.4022(13) 0.258(7) Uani 1 1 d D . .
F6 F 0.0742(4) 0.9448(10) 0.5825(13) 0.254(7) Uani 1 1 d D . .
F7 F 0.0912(6) 0.8734(8) 0.3957(16) 0.48(2) Uani 1 1 d D . .
F8 F 0.1335(3) 0.9215(13) 0.5424(15) 0.343(11) Uani 1 1 d D . .
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
Rh1A C1A 1.903(9) . ?
Rh1A C13A 2.088(10) . ?
Rh1A C3A 2.117(9) . ?
Rh1A O2A 2.128(6) . ?
Rh1A C2A 2.197(8) . ?
Rh1A C4A 2.231(10) . ?
Rh1A C6A 2.253(10) . ?
Rh1A C5A 2.254(10) . ?
O1A C1A 1.139(10) . ?
O2A C7A 1.244(10) . ?
C2A C6A 1.382(16) . ?
C2A C3A 1.459(12) . ?
C2A C15A 1.569(15) . ?
C3A C4A 1.448(15) . ?
C3A C16A 1.482(14) . ?
C4A C5A 1.368(15) . ?
C4A C17A 1.488(13) . ?
C5A C6A 1.450(14) . ?
C5A C18A 1.506(18) . ?
C6A C19A 1.490(14) . ?
C7A C8A 1.509(15) . ?
C7A C20A 1.516(14) . ?
C8A C9A 1.554(13) . ?
C8A C13A 1.573(14) . ?
C8A H8AA 0.9800 . ?
C9A C10A 1.523(15) . ?
C9A C14A 1.552(13) . ?
C9A H9AA 0.9800 . ?
C10A C11A 1.240(12) . ?
C10A H10A 0.9300 . ?
C11A C12A 1.497(13) . ?
C11A H11A 0.9300 . ?
C12A C13A 1.530(13) . ?
C12A C14A 1.565(13) . ?
C12A H12A 0.9800 . ?
C13A H13A 0.9800 . ?
C14A H14A 0.9700 . ?
C14A H14B 0.9700 . ?
C15A H15A 0.9600 . ?
C15A H15B 0.9600 . ?
C15A H15C 0.9600 . ?
C16A H16A 0.9600 . ?
C16A H16B 0.9600 . ?
C16A H16C 0.9600 . ?
C17A H17A 0.9600 . ?
C17A H17B 0.9600 . ?
C17A H17C 0.9600 . ?
C18A H18A 0.9600 . ?
C18A H18B 0.9600 . ?
C18A H18C 0.9600 . ?
C19A H19A 0.9600 . ?
C19A H19B 0.9600 . ?
C19A H19C 0.9600 . ?
C20A H20A 0.9600 . ?
C20A H20B 0.9600 . ?
C20A H20C 0.9600 . ?
Rh1B C1B 1.852(12) . ?
Rh1B C13B 2.108(9) . ?
Rh1B O2B 2.130(5) . ?
Rh1B C3B 2.168(8) . ?
Rh1B C5B 2.190(9) . ?
Rh1B C4B 2.222(8) . ?
Rh1B C6B 2.245(9) . ?
Rh1B C2B 2.257(7) . ?
O1B C1B 1.111(14) . ?
O2B C7B 1.224(11) . ?
C2B C6B 1.361(12) . ?
C2B C3B 1.437(11) . ?
C2B C15B 1.515(12) . ?
C3B C4B 1.449(12) . ?
C3B C16B 1.516(11) . ?
C4B C5B 1.429(11) . ?
C4B C17B 1.488(11) . ?
C5B C6B 1.465(12) . ?
C5B C18B 1.493(13) . ?
C6B C19B 1.521(12) . ?
C7B C8B 1.469(12) . ?
C7B C20B 1.484(12) . ?
C8B C13B 1.569(12) . ?
C8B C9B 1.636(14) . ?
C8B H8BA 0.9800 . ?
C9B C10B 1.502(14) . ?
C9B C14B 1.506(15) . ?
C9B H9BA 0.9800 . ?
C10B C11B 1.325(14) . ?
C10B H10B 0.9300 . ?
C11B C12B 1.525(15) . ?
C11B H11B 0.9300 . ?
C12B C14B 1.547(14) . ?
C12B C13B 1.550(15) . ?
C12B H12B 0.9800 . ?
C13B H13B 0.9800 . ?
C14B H14C 0.9700 . ?
C14B H14D 0.9700 . ?
C15B H15D 0.9600 . ?
C15B H15E 0.9600 . ?
C15B H15F 0.9600 . ?
C16B H16D 0.9600 . ?
C16B H16E 0.9600 . ?
C16B H16F 0.9600 . ?
C17B H17D 0.9600 . ?
C17B H17E 0.9600 . ?
C17B H17F 0.9600 . ?
C18B H18D 0.9600 . ?
C18B H18E 0.9600 . ?
C18B H18F 0.9600 . ?
C19B H19D 0.9600 . ?
C19B H19E 0.9600 . ?
C19B H19F 0.9600 . ?
C20B H20D 0.9600 . ?
C20B H20E 0.9600 . ?
C20B H20F 0.9600 . ?
B1 F1 1.318(5) . ?
B1 F3 1.319(5) . ?
B1 F4 1.320(5) . ?
B1 F2 1.320(5) . ?
B2 F8 1.233(6) . ?
B2 F7 1.233(6) . ?
B2 F6 1.234(6) . ?
B2 F5 1.234(6) . ?
