#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/08/8100880.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_8100880
loop_
_publ_author_name
'Kempe, Rhett'
'Spannenberg, Anke'
'Heller, Detlef'
_publ_section_title
;
Crystal structure of 1,4-bis(dicyclohexylphosphino)-butane rhodium
(I)-norborna-2,5-diene tetrafluoroborate, C₃₅H₆₀BF₄P₂Rh, and 
of 1,4-bis(dicyclohexylphosphino)-butane rhodium(I)-(Z,Z)-cycloocta-
1,5-diene tetrafluoroborate, C₃₆H₆₄BF₄P₂Rh
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              161
_journal_page_last               164
_journal_volume                  216
_journal_year                    2001
_chemical_formula_sum            'C36 H64 B F4 P2 Rh'
_chemical_formula_weight         748.53
_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                 115.86(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.737(4)
_cell_length_b                   10.058(2)
_cell_length_c                   20.706(4)
_cell_measurement_temperature    200(2)
_cell_volume                     3698.8(13)
_diffrn_ambient_temperature      200(2)
_exptl_crystal_density_diffrn    1.344
_refine_ls_R_factor_obs          0.0440
_refine_ls_wR_factor_obs         0.1124
_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      'P 21/c'
_cod_database_code               8100880
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
C1 C 0.7273(3) 0.1607(5) 0.6263(2) 0.0259(10) Uani 1 d . .
H1 H 0.7327(3) 0.0742(5) 0.6108(2) 0.031 Uiso 1 calc R .
C2 C 0.6515(3) 0.2242(6) 0.5890(3) 0.0399(13) Uani 1 d . .
H2A H 0.6142(3) 0.1551(6) 0.5618(3) 0.048 Uiso 1 calc R .
H2B H 0.6529(3) 0.2900(6) 0.5540(3) 0.048 Uiso 1 calc R .
C3 C 0.6259(3) 0.2930(6) 0.6394(3) 0.0454(14) Uani 1 d . .
H3A H 0.5701(3) 0.2934(6) 0.6171(3) 0.054 Uiso 1 calc R .
H3B H 0.6429(3) 0.3867(6) 0.6451(3) 0.054 Uiso 1 calc R .
C4 C 0.6542(3) 0.2304(5) 0.7128(2) 0.0296(11) Uani 1 d . .
H4 H 0.6262(3) 0.1589(5) 0.7189(2) 0.036 Uiso 1 calc R .
C5 C 0.7187(3) 0.2709(4) 0.7719(3) 0.0285(11) Uani 1 d . .
H5 H 0.7279(3) 0.2322(4) 0.8168(3) 0.034 Uiso 1 calc R .
C6 C 0.7753(3) 0.3700(5) 0.7714(3) 0.0410(13) Uani 1 d . .
H6A H 0.8223(3) 0.3595(5) 0.8162(3) 0.049 Uiso 1 calc R .
H6B H 0.7558(3) 0.4606(5) 0.7716(3) 0.049 Uiso 1 calc R .
C7 C 0.7938(3) 0.3576(5) 0.7080(3) 0.0350(12) Uani 1 d . .
H7A H 0.7582(3) 0.4134(5) 0.6683(3) 0.042 Uiso 1 calc R .
H7B H 0.8451(3) 0.3928(5) 0.7219(3) 0.042 Uiso 1 calc R .
C8 C 0.7899(3) 0.2153(4) 0.6809(2) 0.0254(10) Uani 1 d . .
H8 H 0.8335(3) 0.1612(4) 0.7031(2) 0.031 Uiso 1 calc R .
C9 C 0.6401(2) -0.0189(5) 0.8369(2) 0.0245(10) Uani 1 d . .
H9 H 0.6444(2) -0.0816(5) 0.8760(2) 0.029 Uiso 1 calc R .
C10 C 0.6168(3) 0.1154(5) 0.8563(3) 0.0290(11) Uani 1 d . .
H10A H 0.6556(3) 0.1451(5) 0.9036(3) 0.035 Uiso 1 calc R .
H10B H 0.6134(3) 0.1827(5) 0.8201(3) 0.035 Uiso 1 calc R .
C11 C 0.5410(3) 0.1049(5) 0.8591(3) 0.0360(12) Uani 1 d . .
H11A H 0.5462(3) 0.0463(5) 0.8994(3) 0.043 Uiso 1 calc R .
H11B H 0.5257(3) 0.1940(5) 0.8681(3) 0.043 Uiso 1 calc R .
C12 C 0.4806(3) 0.0500(5) 0.7900(3) 0.0426(14) Uani 1 d . .
H12A H 0.4716(3) 0.1131(5) 0.7504(3) 0.051 Uiso 1 calc R .
H12B H 0.4330(3) 0.0405(5) 0.7948(3) 0.051 Uiso 1 calc R .
C13 C 0.5033(3) -0.0853(5) 0.7718(3) 0.0427(14) Uani 1 d . .
H13A H 0.5073(3) -0.1509(5) 0.8089(3) 0.051 Uiso 1 calc R .
H13B H 0.4640(3) -0.1165(5) 0.7251(3) 0.051 Uiso 1 calc R .
C14 C 0.5784(3) -0.0762(5) 0.7677(3) 0.0314(11) Uani 1 d . .
H14A H 0.5726(3) -0.0191(5) 0.7267(3) 0.038 Uiso 1 calc R .
H14B H 0.5935(3) -0.1660(5) 0.7593(3) 0.038 Uiso 1 calc R .
C15 C 0.7972(2) 0.0634(5) 0.9190(2) 0.0249(10) Uani 1 d . .
H15 H 0.7743(2) 0.1531(5) 0.9163(2) 0.030 Uiso 1 calc R .
C16 C 0.8015(3) -0.0006(5) 0.9884(2) 0.0331(12) Uani 1 d . .
H16A H 0.7499(3) -0.0139(5) 0.9839(2) 0.040 Uiso 1 calc R .
H16B H 0.8259(3) -0.0889(5) 0.9952(2) 0.040 Uiso 1 calc R .
C17 C 0.8456(3) 0.0859(6) 1.0533(3) 0.0449(14) Uani 1 d . .
H17A H 0.8498(3) 0.0400(6) 1.0972(3) 0.054 Uiso 1 calc R .
H17B H 0.8183(3) 0.1704(6) 1.0488(3) 0.054 Uiso 1 calc R .
C18 C 0.9239(3) 0.1155(7) 1.0602(3) 0.057(2) Uani 1 d . .
H18A H 0.9534(3) 0.0320(7) 1.0709(3) 0.068 Uiso 1 calc R .
H18B H 0.9497(3) 0.1774(7) 1.1008(3) 0.068 Uiso 1 calc R .
C19 C 0.9214(3) 0.1774(6) 0.9913(3) 0.049(2) Uani 1 d . .
H19A H 0.8978(3) 0.2664(6) 0.9839(3) 0.059 Uiso 1 calc R .
H19B H 0.9733(3) 0.1886(6) 0.9965(3) 0.059 Uiso 1 calc R .
C20 C 0.8767(3) 0.0898(5) 0.9261(3) 0.0331(12) Uani 1 d . .
H20A H 0.8733(3) 0.1343(5) 0.8822(3) 0.040 Uiso 1 calc R .
H20B H 0.9033(3) 0.0042(5) 0.9312(3) 0.040 Uiso 1 calc R .
C21 C 0.7530(3) -0.2013(5) 0.8545(3) 0.0288(11) Uani 1 d . .
H21A H 0.7356(3) -0.2241(5) 0.8913(3) 0.035 Uiso 1 calc R .
H21B H 0.7205(3) -0.2507(5) 0.8105(3) 0.035 Uiso 1 calc R .
C22 C 0.8324(3) -0.2563(5) 0.8804(2) 0.0314(11) Uani 1 d . .
H22A H 0.8304(3) -0.3540(5) 0.8852(2) 0.038 Uiso 1 calc R .
H22B H 0.8638(3) -0.2200(5) 0.9288(2) 0.038 Uiso 1 calc R .
C23 C 0.8711(2) -0.2265(5) 0.8325(2) 0.0285(11) Uani 1 d . .
H23A H 0.9185(2) -0.2779(5) 0.8498(2) 0.034 Uiso 1 calc R .
H23B H 0.8842(2) -0.1308(5) 0.8365(2) 0.034 Uiso 1 calc R .
C24 C 0.8221(3) -0.2605(4) 0.7534(2) 0.0264(10) Uani 1 d . .
H24A H 0.7795(3) -0.3166(4) 0.7503(2) 0.032 Uiso 1 calc R .
H24B H 0.8525(3) -0.3139(4) 0.7355(2) 0.032 Uiso 1 calc R .
C25 C 0.7031(2) -0.1824(4) 0.6136(2) 0.0210(10) Uani 1 d . .
H25 H 0.7018(2) -0.1333(4) 0.5711(2) 0.025 Uiso 1 calc R .
C26 C 0.6285(2) -0.1529(5) 0.6173(2) 0.0272(11) Uani 1 d . .
H26A H 0.6268(2) -0.2025(5) 0.6579(2) 0.033 Uiso 1 calc R .
H26B H 0.6255(2) -0.0568(5) 0.6260(2) 0.033 Uiso 1 calc R .
C27 C 0.5613(3) -0.1931(5) 0.5474(3) 0.0361(12) Uani 1 d . .
H27A H 0.5140(3) -0.1763(5) 0.5516(3) 0.043 Uiso 1 calc R .
H27B H 0.5606(3) -0.1383(5) 0.5074(3) 0.043 Uiso 1 calc R .
C28 C 0.5657(3) -0.3392(5) 0.5311(3) 0.0371(13) Uani 1 d . .
H28A H 0.5234(3) -0.3617(5) 0.4843(3) 0.045 Uiso 1 calc R .
H28B H 0.5609(3) -0.3943(5) 0.5685(3) 0.045 Uiso 1 calc R .
C29 C 0.6396(3) -0.3704(5) 0.5285(3) 0.0329(12) Uani 1 d . .
H29A H 0.6423(3) -0.3215(5) 0.4882(3) 0.039 Uiso 1 calc R .
H29B H 0.6421(3) -0.4667(5) 0.5199(3) 0.039 Uiso 1 calc R .
C30 C 0.7065(3) -0.3312(5) 0.5988(3) 0.0293(11) Uani 1 d . .
H30A H 0.7541(3) -0.3511(5) 0.5957(3) 0.035 Uiso 1 calc R .
H30B H 0.7056(3) -0.3838(5) 0.6388(3) 0.035 Uiso 1 calc R .
C31 C 0.8595(2) -0.0815(5) 0.6654(2) 0.0248(10) Uani 1 d . .
H31 H 0.8437(2) 0.0008(5) 0.6354(2) 0.030 Uiso 1 calc R .
C32 C 0.9342(2) -0.0465(5) 0.7303(3) 0.0287(11) Uani 1 d . .
H32A H 0.9252(2) 0.0231(5) 0.7595(3) 0.034 Uiso 1 calc R .
H32B H 0.9542(2) -0.1262(5) 0.7609(3) 0.034 Uiso 1 calc R .
C33 C 0.9918(3) 0.0032(6) 0.7054(3) 0.0443(14) Uani 1 d . .
H33A H 1.0401(3) 0.0212(6) 0.7478(3) 0.053 Uiso 1 calc R .
H33B H 0.9739(3) 0.0877(6) 0.6789(3) 0.053 Uiso 1 calc R .
C34 C 1.0049(3) -0.0985(7) 0.6570(3) 0.055(2) Uani 1 d . .
H34A H 1.0392(3) -0.0601(7) 0.6386(3) 0.066 Uiso 1 calc R .
H34B H 1.0293(3) -0.1786(7) 0.6854(3) 0.066 Uiso 1 calc R .
C35 C 0.9315(3) -0.1380(7) 0.5942(3) 0.050(2) Uani 1 d . .
H35A H 0.9415(3) -0.2094(7) 0.5666(3) 0.060 Uiso 1 calc R .
H35B H 0.9110(3) -0.0606(7) 0.5620(3) 0.060 Uiso 1 calc R .
C36 C 0.8731(3) -0.1865(5) 0.6188(3) 0.0344(12) Uani 1 d . .
H36A H 0.8909(3) -0.2698(5) 0.6465(3) 0.041 Uiso 1 calc R .
H36B H 0.8252(3) -0.2058(5) 0.5763(3) 0.041 Uiso 1 calc R .
B1 B 0.7013(4) -0.5178(5) 0.9333(2) 0.081(3) Uani 1 d D .
F1 F 0.7288(4) -0.4072(5) 0.9703(3) 0.139(3) Uani 1 d D .
F2 F 0.6883(3) -0.5103(5) 0.8649(2) 0.103(2) Uani 1 d D .
F3 F 0.6460(4) -0.5736(7) 0.9438(4) 0.166(3) Uiso 1 d D .
F4 F 0.7520(5) -0.6123(10) 0.9644(6) 0.234(4) Uiso 1 d D .
P1 P 0.78405(6) -0.11497(11) 0.69438(6) 0.0189(3) Uani 1 d . .
P2 P 0.73429(6) -0.02280(11) 0.83452(6) 0.0192(3) Uani 1 d . .
Rh1 Rh 0.74158(2) 0.07564(3) 0.73207(2) 0.01683(12) Uani 1 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
C1 C8 1.373(6) . ?
C1 C2 1.495(6) . ?
C1 Rh1 2.251(4) . ?
C2 C3 1.511(7) . ?
C3 C4 1.509(7) . ?
C4 C5 1.387(7) . ?
C4 Rh1 2.226(4) . ?
C5 C6 1.499(7) . ?
C5 Rh1 2.250(4) . ?
C6 C7 1.514(7) . ?
C7 C8 1.527(7) . ?
C8 Rh1 2.212(4) . ?
C9 C14 1.531(6) . ?
C9 C10 1.536(6) . ?
C9 P2 1.881(4) . ?
C10 C11 1.526(6) . ?
C11 C12 1.511(8) . ?
C12 C13 1.531(8) . ?
C13 C14 1.523(7) . ?
C15 C20 1.533(6) . ?
C15 C16 1.544(6) . ?
C15 P2 1.859(4) . ?
C16 C17 1.516(7) . ?
C17 C18 1.517(8) . ?
C18 C19 1.537(8) . ?
C19 C20 1.529(7) . ?
C21 C22 1.522(6) . ?
C21 P2 1.843(5) . ?
C22 C23 1.521(6) . ?
C23 C24 1.534(6) . ?
C24 P1 1.845(4) . ?
C25 C30 1.535(6) . ?
C25 C26 1.535(6) . ?
C25 P1 1.865(4) . ?
C26 C27 1.531(6) . ?
C27 C28 1.519(7) . ?
C28 C29 1.514(7) . ?
C29 C30 1.530(6) . ?
C31 C32 1.541(6) . ?
C31 C36 1.532(6) . ?
C31 P1 1.863(4) . ?
C32 C33 1.522(7) . ?
C33 C34 1.532(8) . ?
C34 C35 1.517(8) . ?
C35 C36 1.528(7) . ?
B1 F1 1.326(3) . ?
B1 F2 1.326(3) . ?
B1 F4 1.327(3) . ?
B1 F3 1.327(3) . ?
P1 Rh1 2.3575(12) . ?
P2 Rh1 2.4016(12) . ?
