#------------------------------------------------------------------------------
#$Date: 2016-02-18 13:25:00 +0100 (jue 18 de feb de 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/10/8101019.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_8101019
loop_
_publ_author_name
'Polborn, Kurt'
'Aechter, Bernd'
'Beck, Wolfgang'
_publ_section_title
;
Crystal structure of t-butylisocyanide-tricarbonyl-bis(1,2-
diphenylphosphinoethane)-rhenium(I) trifluoromethanesulfonate, 
(C₃₄H₃₃NO₃P₂Re)(CF₃O₃S)
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              413
_journal_page_last               415
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         'C34 H33 N O3 P2 Re  C F3 O3 S'
_chemical_formula_structural     '(C34 H33 N O3 P2 Re) (C F3 O3 S)'
_chemical_formula_sum            'C35 H33 F3 N O6 P2 Re S'
_chemical_formula_weight         900.82
_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(2)
_cell_angle_beta                 95.07(2)
_cell_angle_gamma                90.00(2)
_cell_formula_units_Z            4
_cell_length_a                   13.573(3)
_cell_length_b                   14.305(3)
_cell_length_c                   19.344(5)
_cell_measurement_temperature    293(2)
_cell_volume                     3741.1(15)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.599
_refine_ls_R_factor_obs          0.0337
_refine_ls_wR_factor_obs         0.1007
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8101019
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
Re1 Re 0.10782(2) 0.603497(15) 0.622045(11) 0.04776(11) Uani 1 d . .
P1 P 0.15087(12) 0.76540(11) 0.59380(8) 0.0525(3) Uani 1 d . .
P2 P 0.25963(13) 0.61787(11) 0.70156(8) 0.0540(4) Uani 1 d . .
O1 O -0.0655(4) 0.6090(3) 0.5081(3) 0.0800(15) Uani 1 d . .
O2 O 0.0642(5) 0.3975(3) 0.6582(3) 0.089(2) Uani 1 d . .
O3 O -0.0284(4) 0.6703(4) 0.7331(3) 0.086(2) Uani 1 d . .
N1 N 0.2439(4) 0.5274(4) 0.5060(3) 0.0668(14) Uani 1 d . .
C1 C -0.0025(5) 0.6063(4) 0.5509(3) 0.0564(15) Uani 1 d . .
C2 C 0.0813(5) 0.4728(5) 0.6461(3) 0.0612(15) Uani 1 d . .
C3 C 0.0219(5) 0.6476(5) 0.6929(3) 0.0609(15) Uani 1 d . .
C4 C 0.1971(4) 0.5568(4) 0.5480(3) 0.0544(13) Uani 1 d . .
C5 C 0.3063(6) 0.4925(6) 0.4540(4) 0.087(2) Uani 1 d . .
C6 C 0.2456(9) 0.4953(11) 0.3847(5) 0.148(5) Uani 1 d . .
H6A H 0.2853(23) 0.4746(62) 0.3490(8) 0.178 Uiso 1 calc R .
H6B H 0.2237(56) 0.5582(16) 0.3751(22) 0.178 Uiso 1 calc R .
H6C H 0.1893(38) 0.4550(49) 0.3861(16) 0.178 Uiso 1 calc R .
C7 C 0.3399(11) 0.3980(7) 0.4785(8) 0.134(5) Uani 1 d . .
H7A H 0.3892(47) 0.4043(7) 0.5170(30) 0.160 Uiso 1 calc R .
H7B H 0.3677(61) 0.3653(24) 0.4415(16) 0.160 Uiso 1 calc R .
H7C H 0.2846(16) 0.3634(23) 0.4928(43) 0.160 Uiso 1 calc R .
C8 C 0.3905(7) 0.5617(8) 0.4518(6) 0.116(3) Uani 1 d . .
H8A H 0.3648(10) 0.6209(16) 0.4352(35) 0.139 Uiso 1 calc R .
H8B H 0.4370(28) 0.5388(25) 0.4211(29) 0.139 Uiso 1 calc R .
H8C H 0.4231(33) 0.5691(38) 0.4975(9) 0.139 Uiso 1 calc R .
C9 C 0.2473(5) 0.8036(4) 0.6600(4) 0.066(2) Uani 1 d . .
H9A H 0.2808(5) 0.8581(4) 0.6436(4) 0.079 Uiso 1 calc R .
H9B H 0.2176(5) 0.8207(4) 0.7021(4) 0.079 Uiso 1 calc R .
C10 C 0.3217(5) 0.7244(5) 0.6755(4) 0.070(2) Uani 1 d . .
H10A H 0.3707(5) 0.7434(5) 0.7123(4) 0.084 Uiso 1 calc R .
H10B H 0.3557(5) 0.7117(5) 0.6344(4) 0.084 Uiso 1 calc R .
C11 C 0.2013(5) 0.7805(4) 0.5097(3) 0.065(2) Uani 1 d . .
C12 C 0.2933(7) 0.8165(6) 0.5027(5) 0.092(2) Uani 1 d . .
H12 H 0.3341(7) 0.8334(6) 0.5419(5) 0.110 Uiso 1 calc R .
C13 C 0.3260(9) 0.8279(9) 0.4363(7) 0.127(4) Uani 1 d . .
H13 H 0.3881(9) 0.8530(9) 0.4311(7) 0.153 Uiso 1 calc R .
C14 C 0.2652(10) 0.8015(8) 0.3792(6) 0.118(4) Uani 1 d . .
H14 H 0.2874(10) 0.8085(8) 0.3354(6) 0.141 Uiso 1 calc R .
C15 C 0.1742(9) 0.7656(6) 0.3847(4) 0.101(3) Uani 1 d . .
H15 H 0.1337(9) 0.7486(6) 0.3454(4) 0.122 Uiso 1 calc R .
C16 C 0.1427(6) 0.7546(5) 0.4510(3) 0.075(2) Uani 1 d . .
H16 H 0.0805(6) 0.7292(5) 0.4557(3) 0.089 Uiso 1 calc R .
C17 C 0.0565(5) 0.8560(4) 0.5935(3) 0.0551(13) Uani 1 d . .
C18 C 0.0829(6) 0.9490(5) 0.5901(4) 0.070(2) Uani 1 d . .
H18 H 0.1490(6) 0.9650(5) 0.5884(4) 0.084 Uiso 1 calc R .
C19 C 0.0124(6) 1.0182(5) 0.5890(4) 0.077(2) Uani 1 d . .
H19 H 0.0313(6) 1.0807(5) 0.5898(4) 0.093 Uiso 1 calc R .
C20 C -0.0866(7) 0.9945(6) 0.5869(4) 0.082(2) Uani 1 d . .
H20 H -0.1345(7) 1.0412(6) 0.5838(4) 0.099 Uiso 1 calc R .
C21 C -0.1145(6) 0.9023(5) 0.5893(4) 0.077(2) Uani 1 d . .
H21 H -0.1810(6) 0.8865(5) 0.5887(4) 0.092 Uiso 1 calc R .
C22 C -0.0434(5) 0.8334(5) 0.5926(4) 0.067(2) Uani 1 d . .
H22 H -0.0623(5) 0.7710(5) 0.5942(4) 0.080 Uiso 1 calc R .
C23 C 0.2403(5) 0.6322(5) 0.7932(3) 0.0588(15) Uani 1 d . .
C24 C 0.1712(6) 0.5757(5) 0.8217(3) 0.070(2) Uani 1 d . .
H24 H 0.1353(6) 0.5323(5) 0.7940(3) 0.084 Uiso 1 calc R .
C25 C 0.1555(8) 0.5838(7) 0.8918(4) 0.096(3) Uani 1 d . .
H25 H 0.1093(8) 0.5460(7) 0.9109(4) 0.115 Uiso 1 calc R .
C26 C 0.2092(9) 0.6482(9) 0.9321(4) 0.109(3) Uani 1 d . .
H26 H 0.1978(9) 0.6548(9) 0.9785(4) 0.131 Uiso 1 calc R .
C27 C 0.2774(8) 0.7015(7) 0.9056(5) 0.104(3) Uani 1 d . .
H27 H 0.3138(8) 0.7440(7) 0.9339(5) 0.124 Uiso 1 calc R .
C28 C 0.2939(6) 0.6938(6) 0.8366(4) 0.085(2) Uani 1 d . .
H28 H 0.3421(6) 0.7308(6) 0.8190(4) 0.102 Uiso 1 calc R .
C29 C 0.3568(5) 0.5291(5) 0.7030(3) 0.0585(14) Uani 1 d . .
C30 C 0.3380(6) 0.4382(5) 0.6810(4) 0.076(2) Uani 1 d . .
H30 H 0.2751(6) 0.4220(5) 0.6618(4) 0.091 Uiso 1 calc R .
C31 C 0.4108(6) 0.3720(6) 0.6872(5) 0.088(2) Uani 1 d . .
H31 H 0.3963(6) 0.3110(6) 0.6734(5) 0.105 Uiso 1 calc R .
C32 C 0.5051(6) 0.3943(6) 0.7135(4) 0.081(2) Uani 1 d . .
H32 H 0.5543(6) 0.3489(6) 0.7177(4) 0.097 Uiso 1 calc R .
C33 C 0.5251(6) 0.4829(7) 0.7331(4) 0.083(2) Uani 1 d . .
H33 H 0.5891(6) 0.4987(7) 0.7503(4) 0.100 Uiso 1 calc R .
C34 C 0.4526(5) 0.5509(6) 0.7282(4) 0.077(2) Uani 1 d . .
H34 H 0.4683(5) 0.6118(6) 0.7419(4) 0.092 Uiso 1 calc R .
S1 S 0.5713(3) 0.8353(4) 0.6518(3) 0.105(2) Uani 0.618(12) d PDU 1
F1 F 0.7271(7) 0.8782(11) 0.7260(6) 0.167(7) Uani 0.618(12) d PDU 1
F2 F 0.6574(11) 0.9894(7) 0.6594(9) 0.199(8) Uani 0.618(12) d PDU 1
F3 F 0.5914(10) 0.9461(11) 0.7536(7) 0.195(7) Uani 0.618(12) d PDU 1
O4 O 0.5652(10) 0.7572(8) 0.7015(9) 0.169(9) Uani 0.618(12) d PDU 1
O5 O 0.4779(6) 0.8811(8) 0.6345(8) 0.137(6) Uani 0.618(12) d PDU 1
O6 O 0.6324(11) 0.8152(11) 0.5960(6) 0.169(8) Uani 0.618(12) d PDU 1
C35 C 0.6397(8) 0.9155(8) 0.7004(6) 0.102(6) Uani 0.618(12) d PDU 1
S1A S 0.6035(11) 0.8004(11) 0.6538(8) 0.207(9) Uani 0.382(12) d PDU 2
F1A F 0.6771(25) 0.9458(18) 0.7076(18) 0.236(18) Uani 0.382(12) d PDU 2
F2A F 0.6100(34) 0.9583(18) 0.5999(17) 0.406(35) Uani 0.382(12) d PDU 2
F3A F 0.5151(23) 0.9446(20) 0.6857(27) 0.377(29) Uani 0.382(12) d PDU 2
O4A O 0.5806(25) 0.7660(19) 0.7218(11) 0.206(19) Uani 0.382(12) d PDU 2
O5A O 0.5256(17) 0.7819(20) 0.5982(12) 0.203(15) Uani 0.382(12) d PDU 2
O6A O 0.7029(14) 0.7792(16) 0.6367(17) 0.199(14) Uani 0.382(12) d PDU 2
C35A C 0.6016(17) 0.9180(14) 0.6623(13) 0.605(136) Uani 0.382(12) d PDU 2
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
Re1 C1 1.942(6) . ?
Re1 C2 1.967(6) . ?
Re1 C3 1.980(7) . ?
Re1 C4 2.068(6) . ?
Re1 P1 2.462(2) . ?
Re1 P2 2.469(2) . ?
P1 C17 1.822(6) . ?
P1 C9 1.832(6) . ?
P1 C11 1.833(6) . ?
P2 C23 1.826(6) . ?
P2 C10 1.833(6) . ?
P2 C29 1.830(7) . ?
O1 C1 1.137(8) . ?
O2 C2 1.131(7) . ?
O3 C3 1.127(8) . ?
N1 C4 1.153(8) . ?
N1 C5 1.461(9) . ?
C5 C7 1.491(13) . ?
C5 C8 1.515(13) . ?
C5 C6 1.509(13) . ?
C9 C10 1.530(10) . ?
C11 C12 1.367(11) . ?
C11 C16 1.379(10) . ?
C12 C13 1.405(14) . ?
C13 C14 1.37(2) . ?
C14 C15 1.35(2) . ?
C15 C16 1.396(11) . ?
C17 C22 1.392(9) . ?
C17 C18 1.381(9) . ?
C18 C19 1.375(10) . ?
C19 C20 1.383(11) . ?
C20 C21 1.375(11) . ?
C21 C22 1.377(10) . ?
C23 C28 1.381(10) . ?
C23 C24 1.388(10) . ?
C24 C25 1.395(10) . ?
C25 C26 1.37(2) . ?
C26 C27 1.336(15) . ?
C27 C28 1.378(13) . ?
C29 C34 1.384(9) . ?
C29 C30 1.384(10) . ?
C30 C31 1.366(11) . ?
C31 C32 1.372(12) . ?
C32 C33 1.343(12) . ?
C33 C34 1.381(11) . ?
S1 O5 1.439(9) . ?
S1 O6 1.447(10) . ?
S1 O4 1.481(10) . ?
S1 C35 1.706(14) . ?
F1 C35 1.353(11) . ?
F2 C35 1.356(11) . ?
F3 C35 1.341(11) . ?
S1A O6A 1.449(11) . ?
S1A O5A 1.463(11) . ?
S1A O4A 1.465(11) . ?
S1A C35A 1.69(2) . ?
F1A C35A 1.348(12) . ?
F2A C35A 1.352(12) . ?
F3A C35A 1.350(12) . ?
