#------------------------------------------------------------------------------
#$Date: 2016-02-18 13:25:00 +0100 (jue 18 de feb de 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/08/8100876.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_8100876
loop_
_publ_author_name
'Kempe, Rhett'
'Spannenberg, Anke'
'Heller, Detlef'
_publ_section_title
;
Crystal structure of 1,3-bis(diphenylphosphino)-propane rhodium(I)-
norborna-2,5-diene tetrafluoroborate, C₃₄H₃₄BF₄P₂Rh, and of 
1,3-bis(diphenylphosphino)-propane rhodium(I)-(Z,Z)-cycloocta-1,5-
diene tetrafluoroborate, C₃₅H₃₈BF₄P₂Rh
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              153
_journal_page_last               156
_journal_volume                  216
_journal_year                    2001
_chemical_formula_structural     'C35 H38 B F4 P2 Rh'
_chemical_formula_sum            'C35 H38 B F4 P2 Rh'
_chemical_formula_weight         710.31
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 99.76(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.343(2)
_cell_length_b                   15.150(2)
_cell_length_c                   20.432(3)
_cell_measurement_temperature    200(2)
_cell_volume                     3155.3(9)
_diffrn_ambient_temperature      200(2)
_exptl_crystal_density_diffrn    1.495
_refine_ls_R_factor_obs          0.0349
_refine_ls_wR_factor_obs         0.0577
_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/n'
_cod_database_code               8100876
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
C1 C 0.0060(7) 0.1460(4) 0.3541(3) 0.033(2) Uani 1 d . .
H1 H 0.0795(7) 0.1096(4) 0.3511(3) 0.040 Uiso 1 calc R .
C2 C -0.0654(6) 0.1858(3) 0.2907(3) 0.0341(14) Uani 1 d . .
H2A H -0.1581(6) 0.1959(3) 0.2950(3) 0.041 Uiso 1 calc R .
H2B H -0.0640(6) 0.1436(3) 0.2539(3) 0.041 Uiso 1 calc R .
C3 C -0.0050(6) 0.2727(3) 0.2738(2) 0.038(2) Uani 1 d . .
H3A H 0.0690(6) 0.2597(3) 0.2503(2) 0.046 Uiso 1 calc R .
H3B H -0.0715(6) 0.3060(3) 0.2428(2) 0.046 Uiso 1 calc R .
C4 C 0.0439(6) 0.3303(3) 0.3322(3) 0.030(2) Uani 1 d . .
H4 H 0.1248(6) 0.3600(3) 0.3322(3) 0.036 Uiso 1 calc R .
C5 C -0.0171(6) 0.3442(3) 0.3857(3) 0.029(2) Uani 1 d . .
H5 H 0.0270(6) 0.3819(3) 0.4194(3) 0.035 Uiso 1 calc R .
C6 C -0.1462(6) 0.3066(4) 0.3976(3) 0.038(2) Uani 1 d . .
H6A H -0.2058(6) 0.3012(4) 0.3545(3) 0.046 Uiso 1 calc R .
H6B H -0.1867(6) 0.3485(4) 0.4254(3) 0.046 Uiso 1 calc R .
C7 C -0.1340(6) 0.2157(4) 0.4320(3) 0.040(2) Uani 1 d . .
H7A H -0.1202(6) 0.2251(4) 0.4806(3) 0.048 Uiso 1 calc R .
H7B H -0.2182(6) 0.1840(4) 0.4195(3) 0.048 Uiso 1 calc R .
C8 C -0.0266(6) 0.1580(3) 0.4162(3) 0.0264(14) Uani 1 d . .
H8 H 0.0237(6) 0.1267(3) 0.4521(3) 0.032 Uiso 1 calc R .
C9 C 0.2925(6) 0.4554(3) 0.4085(3) 0.0214(15) Uani 1 d . .
C10 C 0.2462(6) 0.5357(3) 0.4275(3) 0.030(2) Uani 1 d . .
H10 H 0.2150(6) 0.5406(3) 0.4685(3) 0.036 Uiso 1 calc R .
C11 C 0.2454(6) 0.6092(4) 0.3865(4) 0.038(2) Uani 1 d . .
H11 H 0.2117(6) 0.6638(4) 0.3991(4) 0.046 Uiso 1 calc R .
C12 C 0.2931(7) 0.6031(4) 0.3282(4) 0.046(2) Uani 1 d . .
H12 H 0.2926(7) 0.6534(4) 0.3004(4) 0.055 Uiso 1 calc R .
C13 C 0.3416(6) 0.5242(4) 0.3098(3) 0.041(2) Uani 1 d . .
H13 H 0.3764(6) 0.5205(4) 0.2698(3) 0.049 Uiso 1 calc R .
C14 C 0.3402(6) 0.4497(3) 0.3494(3) 0.0289(15) Uani 1 d . .
H14 H 0.3719(6) 0.3950(3) 0.3358(3) 0.035 Uiso 1 calc R .
C15 C 0.2543(6) 0.3956(3) 0.5372(3) 0.0165(14) Uani 1 d . .
C16 C 0.3472(7) 0.4455(3) 0.5813(3) 0.0303(15) Uani 1 d . .
H16 H 0.4317(7) 0.4564(3) 0.5706(3) 0.036 Uiso 1 calc R .
C17 C 0.3152(7) 0.4784(4) 0.6397(3) 0.037(2) Uani 1 d . .
H17 H 0.3769(7) 0.5139(4) 0.6679(3) 0.045 Uiso 1 calc R .
C18 C 0.1956(7) 0.4606(4) 0.6575(3) 0.038(2) Uani 1 d . .
H18 H 0.1763(7) 0.4815(4) 0.6986(3) 0.046 Uiso 1 calc R .
C19 C 0.1032(6) 0.4120(3) 0.6150(3) 0.0337(14) Uani 1 d . .
H19 H 0.0197(6) 0.4001(3) 0.6265(3) 0.040 Uiso 1 calc R .
C20 C 0.1340(6) 0.3812(3) 0.5558(3) 0.0285(14) Uani 1 d . .
H20 H 0.0697(6) 0.3487(3) 0.5268(3) 0.034 Uiso 1 calc R .
C21 C 0.4646(6) 0.3270(3) 0.4755(3) 0.025(2) Uani 1 d . .
H21A H 0.4949(6) 0.3162(3) 0.4327(3) 0.030 Uiso 1 calc R .
H21B H 0.5136(6) 0.3785(3) 0.4967(3) 0.030 Uiso 1 calc R .
C22 C 0.4981(4) 0.2463(4) 0.5202(2) 0.0287(11) Uani 1 d . .
H22A H 0.4511(4) 0.2506(4) 0.5585(2) 0.034 Uiso 1 calc R .
H22B H 0.5934(4) 0.2462(4) 0.5377(2) 0.034 Uiso 1 calc R .
C23 C 0.4610(6) 0.1590(3) 0.4836(3) 0.0242(15) Uani 1 d . .
H23A H 0.5056(6) 0.1099(3) 0.5105(3) 0.029 Uiso 1 calc R .
H23B H 0.4938(6) 0.1599(3) 0.4409(3) 0.029 Uiso 1 calc R .
C24 C 0.2498(6) 0.1061(3) 0.5502(3) 0.0206(14) Uani 1 d . .
C25 C 0.3112(6) 0.0328(3) 0.5841(3) 0.030(2) Uani 1 d . .
H25 H 0.3692(6) -0.0032(3) 0.5643(3) 0.036 Uiso 1 calc R .
C26 C 0.2857(7) 0.0140(4) 0.6469(3) 0.041(2) Uani 1 d . .
H26 H 0.3246(7) -0.0363(4) 0.6700(3) 0.050 Uiso 1 calc R .
C27 C 0.2044(7) 0.0674(4) 0.6763(3) 0.046(2) Uani 1 d . .
H27 H 0.1882(7) 0.0542(4) 0.7197(3) 0.056 Uiso 1 calc R .
C28 C 0.1467(6) 0.1402(4) 0.6429(3) 0.046(2) Uani 1 d . .
H28 H 0.0921(6) 0.1779(4) 0.6634(3) 0.055 Uiso 1 calc R .
C29 C 0.1683(6) 0.1581(3) 0.5793(3) 0.0318(15) Uani 1 d . .
H29 H 0.1260(6) 0.2071(3) 0.5557(3) 0.038 Uiso 1 calc R .
C30 C 0.2789(6) 0.0330(3) 0.4211(3) 0.0172(13) Uani 1 d . .
C31 C 0.3486(6) 0.0254(3) 0.3690(3) 0.0278(15) Uani 1 d . .
H31 H 0.4008(6) 0.0734(3) 0.3587(3) 0.033 Uiso 1 calc R .
C32 C 0.3430(7) -0.0512(4) 0.3320(3) 0.039(2) Uani 1 d . .
H32 H 0.3926(7) -0.0558(4) 0.2970(3) 0.047 Uiso 1 calc R .
C33 C 0.2664(7) -0.1209(4) 0.3452(3) 0.042(2) Uani 1 d . .
H33 H 0.2629(7) -0.1734(4) 0.3196(3) 0.050 Uiso 1 calc R .
C34 C 0.1949(7) -0.1140(4) 0.3960(3) 0.037(2) Uani 1 d . .
H34 H 0.1408(7) -0.1617(4) 0.4049(3) 0.045 Uiso 1 calc R .
C35 C 0.2010(6) -0.0380(3) 0.4342(3) 0.0249(14) Uani 1 d . .
H35 H 0.1520(6) -0.0343(3) 0.4695(3) 0.030 Uiso 1 calc R .
B1 B 0.4921(7) 0.2365(5) 0.2848(3) 0.035(2) Uani 1 d . .
F1 F 0.5502(4) 0.3198(2) 0.2889(2) 0.0667(13) Uani 1 d . .
F2 F 0.3709(3) 0.2378(3) 0.3047(2) 0.0612(10) Uani 1 d . .
F3 F 0.4715(5) 0.2160(3) 0.2201(2) 0.125(2) Uani 1 d . .
F4 F 0.5673(5) 0.1815(4) 0.3233(4) 0.145(3) Uani 1 d . .
P1 P 0.2900(2) 0.35429(9) 0.45856(8) 0.0187(4) Uani 1 d . .
P2 P 0.2841(2) 0.13704(9) 0.46719(8) 0.0182(4) Uani 1 d . .
Rh1 Rh 0.14581(4) 0.24497(3) 0.41384(2) 0.01681(10) 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 1.380(8) . ?
C1 C2 1.504(8) . ?
C1 Rh1 2.288(6) . ?
C2 C3 1.521(7) . ?
C3 C4 1.496(7) . ?
C4 C5 1.368(8) . ?
C4 Rh1 2.228(5) . ?
C5 C6 1.508(9) . ?
C5 Rh1 2.258(6) . ?
C6 C7 1.541(7) . ?
C7 C8 1.491(8) . ?
C8 Rh1 2.225(5) . ?
C9 C14 1.384(8) . ?
C9 C10 1.388(7) . ?
C9 P1 1.844(5) . ?
C10 C11 1.393(8) . ?
C11 C12 1.367(9) . ?
C12 C13 1.373(9) . ?
C13 C14 1.389(8) . ?
C15 C20 1.378(8) . ?
C15 C16 1.418(8) . ?
C15 P1 1.820(6) . ?
C16 C17 1.385(8) . ?
C17 C18 1.374(9) . ?
C18 C19 1.389(8) . ?
C19 C20 1.383(7) . ?
C21 C22 1.532(7) . ?
C21 P1 1.827(6) . ?
C22 C23 1.536(7) . ?
C23 P2 1.834(6) . ?
C24 C29 1.362(8) . ?
C24 C25 1.402(7) . ?
C24 P2 1.852(6) . ?
C25 C26 1.382(8) . ?
C26 C27 1.376(9) . ?
C27 C28 1.379(8) . ?
C28 C29 1.381(7) . ?
C30 C31 1.389(8) . ?
C30 C35 1.398(7) . ?
C30 P2 1.831(5) . ?
C31 C32 1.381(8) . ?
C32 C33 1.373(9) . ?
C33 C34 1.376(9) . ?
C34 C35 1.387(7) . ?
B1 F4 1.309(8) . ?
B1 F3 1.338(7) . ?
B1 F2 1.382(7) . ?
B1 F1 1.394(8) . ?
P1 Rh1 2.311(2) . ?
P2 Rh1 2.319(2) . ?
