#------------------------------------------------------------------------------
#$Date: 2017-07-12 20:57:52 +0300 (Wed, 12 Jul 2017) $
#$Revision: 198678 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/08/8100882.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_8100882
loop_
_publ_author_name
'Kempe, Rhett'
'Spannenberg, Anke'
'Drexler, Hans-Joachim'
'Heller, Detlef'
_publ_section_title
;
Crystal structure of 1,2-bis(dicyclohexylphosphino)-ethane rhodium
(I)-norborna-2,5-diene tetrafluoroborate, C₃₃H₅₆BF₄P₂Rh and 
of 1,2-bis(dicyclohexylphosphino)-ethane rhodium(I)-(Z,Z)-cycloocta-
1,5-diene tetrafluoroborate, C₃₄H₆₀BF₄P₂Rh · 1/2CH₃OH
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              165
_journal_page_last               168
_journal_volume                  216
_journal_year                    2001
_chemical_formula_sum            'C34.5 H62 B F4 O0.5 P2 Rh'
_chemical_formula_weight         736.50
_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                 114.51(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.009(4)
_cell_length_b                   10.335(2)
_cell_length_c                   19.638(4)
_cell_measurement_temperature    200(2)
_cell_volume                     3695.1(13)
_diffrn_ambient_temperature      200(2)
_exptl_crystal_density_diffrn    1.324
_refine_ls_R_factor_obs          0.0463
_refine_ls_wR_factor_obs         0.1129
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-07-12

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_original_formula_sum        'C34.50 H62 B F4 O0.50 P2 Rh'
_cod_database_code               8100882
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
_atom_site_attached_hydrogens
C1 C 0.7135(4) 0.2491(6) 0.8486(3) 0.0278(15) Uani 1 d . . 0
H1 H 0.6741(4) 0.1899(6) 0.8258(3) 0.033 Uiso 1 calc R . 0
C2 C 0.7037(4) 0.3870(6) 0.8183(3) 0.031(2) Uani 1 d . . 0
H2A H 0.6523(4) 0.4142(6) 0.8047(3) 0.037 Uiso 1 calc R . 0
H2B H 0.7360(4) 0.4453(6) 0.8585(3) 0.037 Uiso 1 calc R . 0
C3 C 0.7210(4) 0.4035(6) 0.7505(4) 0.031(2) Uani 1 d . . 0
H3A H 0.6771(4) 0.3795(6) 0.7051(4) 0.037 Uiso 1 calc R . 0
H3B H 0.7315(4) 0.4960(6) 0.7459(4) 0.037 Uiso 1 calc R . 0
C4 C 0.7850(4) 0.3242(5) 0.7532(3) 0.0260(15) Uani 1 d . . 0
H4 H 0.7816(4) 0.2871(5) 0.7076(3) 0.031 Uiso 1 calc R . 0
C5 C 0.8486(4) 0.3007(5) 0.8168(4) 0.0271(15) Uani 1 d . . 0
H5 H 0.8832(4) 0.2416(5) 0.8129(4) 0.033 Uiso 1 calc R . 0
C6 C 0.8667(4) 0.3633(7) 0.8923(4) 0.035(2) Uani 1 d . . 0
H6A H 0.8410(4) 0.4476(7) 0.8842(4) 0.043 Uiso 1 calc R . 0
H6B H 0.9201(4) 0.3806(7) 0.9166(4) 0.043 Uiso 1 calc R . 0
C7 C 0.8456(4) 0.2830(7) 0.9452(4) 0.042(2) Uani 1 d . . 0
H7A H 0.8864(4) 0.2228(7) 0.9729(4) 0.050 Uiso 1 calc R . 0
H7B H 0.8396(4) 0.3415(7) 0.9822(4) 0.050 Uiso 1 calc R . 0
C8 C 0.7759(4) 0.2056(6) 0.9069(3) 0.030(2) Uani 1 d . . 0
H8 H 0.7751(4) 0.1202(6) 0.9244(3) 0.035 Uiso 1 calc R . 0
C9 C 0.6496(3) -0.0788(6) 0.8314(3) 0.0256(14) Uani 1 d . . 0
H9 H 0.6543(3) -0.0159(6) 0.8719(3) 0.031 Uiso 1 calc R . 0
C10 C 0.5850(4) -0.0324(7) 0.7611(4) 0.035(2) Uani 1 d . . 0
H10A H 0.5966(4) 0.0537(7) 0.7466(4) 0.042 Uiso 1 calc R . 0
H10B H 0.5772(4) -0.0932(7) 0.7195(4) 0.042 Uiso 1 calc R . 0
C11 C 0.5151(4) -0.0232(8) 0.7737(5) 0.050(2) Uani 1 d . . 0
H11A H 0.5216(4) 0.0426(8) 0.8126(5) 0.060 Uiso 1 calc R . 0
H11B H 0.4739(4) 0.0045(8) 0.7268(5) 0.060 Uiso 1 calc R . 0
C12 C 0.4969(4) -0.1528(8) 0.7982(5) 0.055(2) Uani 1 d . . 0
H12A H 0.4853(4) -0.2162(8) 0.7571(5) 0.066 Uiso 1 calc R . 0
H12B H 0.4529(4) -0.1434(8) 0.8089(5) 0.066 Uiso 1 calc R . 0
C13 C 0.5608(4) -0.2027(8) 0.8677(5) 0.052(2) Uani 1 d . . 0
H13A H 0.5489(4) -0.2902(8) 0.8800(5) 0.062 Uiso 1 calc R . 0
H13B H 0.5682(4) -0.1451(8) 0.9105(5) 0.062 Uiso 1 calc R . 0
C14 C 0.6318(4) -0.2089(6) 0.8560(4) 0.038(2) Uani 1 d . . 0
H14A H 0.6729(4) -0.2355(6) 0.9033(4) 0.046 Uiso 1 calc R . 0
H14B H 0.6266(4) -0.2748(6) 0.8175(4) 0.046 Uiso 1 calc R . 0
C15 C 0.7250(4) -0.1812(6) 0.7430(4) 0.031(2) Uani 1 d . . 0
H15A H 0.7296(4) -0.2719(6) 0.7606(4) 0.037 Uiso 1 calc R . 0
H15B H 0.6755(4) -0.1697(6) 0.7021(4) 0.037 Uiso 1 calc R . 0
C16 C 0.7831(4) -0.1527(6) 0.7144(4) 0.034(2) Uani 1 d . . 0
H16A H 0.7694(4) -0.1946(6) 0.6651(4) 0.041 Uiso 1 calc R . 0
H16B H 0.8307(4) -0.1892(6) 0.7495(4) 0.041 Uiso 1 calc R . 0
C17 C 0.8066(3) -0.1424(6) 0.9080(3) 0.0264(14) Uani 1 d . . 0
H17 H 0.7922(3) -0.1145(6) 0.9488(3) 0.032 Uiso 1 calc R . 0
C18 C 0.8111(4) -0.2894(6) 0.9126(4) 0.033(2) Uani 1 d . . 0
H18A H 0.8319(4) -0.3226(6) 0.8783(4) 0.040 Uiso 1 calc R . 0
H18B H 0.7612(4) -0.3261(6) 0.8970(4) 0.040 Uiso 1 calc R . 0
C19 C 0.8597(4) -0.3313(6) 0.9930(4) 0.039(2) Uani 1 d . . 0
H19A H 0.8372(4) -0.3021(6) 1.0267(4) 0.046 Uiso 1 calc R . 0
H19B H 0.8629(4) -0.4269(6) 0.9954(4) 0.046 Uiso 1 calc R . 0
C20 C 0.9365(4) -0.2742(7) 1.0189(4) 0.050(2) Uani 1 d . . 0
H20A H 0.9656(4) -0.2976(7) 1.0719(4) 0.060 Uiso 1 calc R . 0
H20B H 0.9611(4) -0.3123(7) 0.9890(4) 0.060 Uiso 1 calc R . 0
C21 C 0.9352(4) -0.1279(8) 1.0110(4) 0.055(2) Uani 1 d . . 0
H21A H 0.9856(4) -0.0957(8) 1.0239(4) 0.066 Uiso 1 calc R . 0
H21B H 0.9171(4) -0.0884(8) 1.0461(4) 0.066 Uiso 1 calc R . 0
C22 C 0.8846(4) -0.0885(7) 0.9297(4) 0.040(2) Uani 1 d . . 0
H22A H 0.8826(4) 0.0070(7) 0.9255(4) 0.047 Uiso 1 calc R . 0
H22B H 0.9048(4) -0.1227(7) 0.8951(4) 0.047 Uiso 1 calc R . 0
C23 C 0.7215(3) 0.0741(6) 0.6132(3) 0.0260(14) Uani 1 d . . 0
H23 H 0.7366(3) 0.1613(6) 0.6026(3) 0.031 Uiso 1 calc R . 0
C24 C 0.6466(4) 0.0923(7) 0.6148(4) 0.034(2) Uani 1 d . . 0
H24A H 0.6516(4) 0.1491(7) 0.6572(4) 0.040 Uiso 1 calc R . 0
H24B H 0.6277(4) 0.0075(7) 0.6223(4) 0.040 Uiso 1 calc R . 0
C25 C 0.5922(4) 0.1525(7) 0.5415(4) 0.044(2) Uani 1 d . . 0
H25A H 0.6095(4) 0.2400(7) 0.5358(4) 0.053 Uiso 1 calc R . 0
H25B H 0.5437(4) 0.1617(7) 0.5431(4) 0.053 Uiso 1 calc R . 0
C26 C 0.5844(4) 0.0690(8) 0.4741(4) 0.051(2) Uani 1 d . . 0
H26A H 0.5619(4) -0.0151(8) 0.4768(4) 0.061 Uiso 1 calc R . 0
H26B H 0.5518(4) 0.1129(8) 0.4273(4) 0.061 Uiso 1 calc R . 0
C27 C 0.6586(4) 0.0464(7) 0.4735(4) 0.045(2) Uani 1 d . . 0
H27A H 0.6782(4) 0.1299(7) 0.4650(4) 0.054 Uiso 1 calc R . 0
H27B H 0.6528(4) -0.0118(7) 0.4314(4) 0.054 Uiso 1 calc R . 0
C28 C 0.7130(4) -0.0125(7) 0.5457(4) 0.038(2) Uani 1 d . . 0
H28A H 0.7612(4) -0.0223(7) 0.5435(4) 0.046 Uiso 1 calc R . 0
H28B H 0.6958(4) -0.0996(7) 0.5523(4) 0.046 Uiso 1 calc R . 0
C29 C 0.8800(4) 0.0301(6) 0.6930(4) 0.030(2) Uani 1 d . . 0
H29 H 0.8773(4) -0.0397(6) 0.6567(4) 0.036 Uiso 1 calc R . 0
C30 C 0.8929(4) 0.1559(6) 0.6607(4) 0.033(2) Uani 1 d . . 0
H30A H 0.8956(4) 0.2280(6) 0.6949(4) 0.039 Uiso 1 calc R . 0
H30B H 0.8511(4) 0.1727(6) 0.6120(4) 0.039 Uiso 1 calc R . 0
C31 C 0.9638(4) 0.1509(7) 0.6496(4) 0.038(2) Uani 1 d . . 0
H31A H 0.9587(4) 0.0856(7) 0.6109(4) 0.046 Uiso 1 calc R . 0
H31B H 0.9722(4) 0.2360(7) 0.6314(4) 0.046 Uiso 1 calc R . 0
C32 C 1.0296(4) 0.1170(7) 0.7212(4) 0.041(2) Uani 1 d . . 0
H32A H 1.0735(4) 0.1071(7) 0.7104(4) 0.049 Uiso 1 calc R . 0
H32B H 1.0392(4) 0.1883(7) 0.7577(4) 0.049 Uiso 1 calc R . 0
C33 C 1.0168(4) -0.0071(7) 0.7549(4) 0.041(2) Uani 1 d . . 0
H33A H 1.0138(4) -0.0804(7) 0.7212(4) 0.050 Uiso 1 calc R . 0
H33B H 1.0590(4) -0.0230(7) 0.8034(4) 0.050 Uiso 1 calc R . 0
C34 C 0.9470(4) -0.0007(6) 0.7667(4) 0.033(2) Uani 1 d . . 0
H34A H 0.9519(4) 0.0670(6) 0.8042(4) 0.039 Uiso 1 calc R . 0
H34B H 0.9391(4) -0.0845(6) 0.7866(4) 0.039 Uiso 1 calc R . 0
O100 O 0.5995(9) -0.2905(15) 0.5738(8) 0.099(5) Uiso 0.50 d P . 1
C100 C 0.5640(10) -0.3766(18) 0.5899(10) 0.065(5) Uiso 0.50 d P . 3
B1 B 0.7578(4) -0.4804(6) 0.5798(3) 0.066(3) Uani 1 d D . 0
F1 F 0.7288(4) -0.3826(9) 0.5330(4) 0.163(4) Uani 1 d D . 0
F2 F 0.7083(6) -0.5666(11) 0.5789(5) 0.235(6) Uani 1 d D . 0
F3 F 0.7890(5) -0.4436(6) 0.6509(4) 0.129(3) Uani 1 d D . 0
F4 F 0.8084(5) -0.5405(8) 0.5642(5) 0.146(3) Uiso 1 d D . 0
P1 P 0.79308(9) 0.02328(15) 0.70515(9) 0.0228(4) Uani 1 d . . 0
P2 P 0.73688(9) -0.07047(15) 0.82058(9) 0.0224(4) Uani 1 d . . 0
Rh1 Rh 0.77539(3) 0.12946(4) 0.79977(3) 0.01847(15) Uani 1 d . . 0
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(9) . ?
C1 C2 1.526(8) . ?
C1 Rh1 2.228(6) . ?
C2 C3 1.518(8) . ?
C3 C4 1.502(9) . ?
C4 C5 1.385(9) . ?
C4 Rh1 2.252(6) . ?
C5 C6 1.518(8) . ?
C5 Rh1 2.233(6) . ?
C6 C7 1.519(9) . ?
C7 C8 1.511(9) . ?
C8 Rh1 2.241(5) . ?
C9 C14 1.520(8) . ?
C9 C10 1.525(9) . ?
C9 P2 1.847(6) . ?
C10 C11 1.522(9) . ?
C11 C12 1.517(10) . ?
C12 C13 1.522(11) . ?
C13 C14 1.533(10) . ?
C15 C16 1.515(9) . ?
C15 P2 1.840(6) . ?
C16 P1 1.846(6) . ?
C17 C18 1.522(8) . ?
C17 C22 1.541(9) . ?
C17 P2 1.860(6) . ?
C18 C19 1.533(9) . ?
C19 C20 1.524(10) . ?
C20 C21 1.519(10) . ?
C21 C22 1.549(10) . ?
C23 C24 1.523(8) . ?
C23 C28 1.548(8) . ?
C23 P1 1.856(6) . ?
C24 C25 1.531(9) . ?
C25 C26 1.532(10) . ?
C26 C27 1.507(10) . ?
C27 C28 1.513(10) . ?
C29 C30 1.515(8) . ?
C29 C34 1.544(9) . ?
C29 P1 1.853(6) . ?
C30 C31 1.523(9) . ?
C31 C32 1.515(9) . ?
C32 C33 1.513(9) . ?
C33 C34 1.510(9) . ?
O100 C100 1.26(2) . ?
B1 F1 1.327(4) . ?
B1 F2 1.327(4) . ?
B1 F3 1.327(4) . ?
B1 F4 1.327(4) . ?
P1 Rh1 2.308(2) . ?
P2 Rh1 2.300(2) . ?
