#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/26/4062633.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_4062633
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om034379k
_journal_year                    2004
_chemical_formula_moiety         'C39 H33.50 F6 N7.50 P Ru'
_chemical_formula_sum            'C39 H33.5 F6 N7.5 P Ru'
_chemical_formula_weight         853.27
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 95.52(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.662(6)
_cell_length_b                   8.807(2)
_cell_length_c                   27.268(6)
_cell_measurement_temperature    253(2)
_cell_volume                     7568(3)
_diffrn_ambient_temperature      253(2)
_exptl_crystal_density_diffrn    1.498
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C39 H33.50 F6 N7.50 P Ru'
_cod_database_code               4062633
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'
'-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
Ru1 Ru 0.64353(2) 0.06759(6) 0.02336(2) 0.0383(2) Uani 1 1 d . . .
N1 N 0.6297(2) -0.1433(6) -0.0053(2) 0.0381(17) Uani 1 1 d . . .
N2 N 0.67678(19) 0.0703(7) -0.03314(19) 0.0352(15) Uani 1 1 d . . .
N3 N 0.6695(2) 0.2827(6) 0.0291(2) 0.0424(18) Uani 1 1 d . . .
N4 N 0.6006(2) 0.0724(6) 0.0787(2) 0.0443(17) Uani 1 1 d . . .
N5 N 0.5875(2) 0.1511(6) -0.0146(3) 0.0403(17) Uani 1 1 d . . .
C1 C 0.6907(3) -0.0158(7) 0.0713(3) 0.039(2) Uani 1 1 d . . .
C2 C 0.7142(3) -0.0657(8) 0.1041(3) 0.040(2) Uani 1 1 d . . .
C3 C 0.7395(3) -0.1242(8) 0.1475(3) 0.042(2) Uani 1 1 d . . .
C4 C 0.7232(3) -0.2419(8) 0.1752(3) 0.054(2) Uani 1 1 d . . .
H4 H 0.6968 -0.2834 0.1654 0.065 Uiso 1 1 calc R . .
C5 C 0.7469(4) -0.2960(9) 0.2173(3) 0.064(3) Uani 1 1 d . . .
H5 H 0.7355 -0.3727 0.2354 0.077 Uiso 1 1 calc R . .
C6 C 0.7864(3) -0.2410(9) 0.2331(3) 0.055(3) Uani 1 1 d . . .
C7 C 0.8026(3) -0.1268(8) 0.2055(3) 0.054(2) Uani 1 1 d . . .
H7 H 0.8292 -0.0865 0.2156 0.064 Uiso 1 1 calc R . .
C8 C 0.7801(3) -0.0713(8) 0.1632(3) 0.046(2) Uani 1 1 d . . .
H8 H 0.7923 0.0029 0.1448 0.055 Uiso 1 1 calc R . .
C9 C 0.8109(3) -0.3010(9) 0.2794(3) 0.082(3) Uani 1 1 d . . .
H9A H 0.8405 -0.3069 0.2745 0.123 Uiso 1 1 calc R . .
H9B H 0.8006 -0.4003 0.2866 0.123 Uiso 1 1 calc R . .
H9C H 0.8071 -0.2339 0.3064 0.123 Uiso 1 1 calc R . .
C10 C 0.6040(3) -0.2508(8) 0.0110(3) 0.049(2) Uani 1 1 d . . .
H10 H 0.5924 -0.2339 0.0406 0.059 Uiso 1 1 calc R . .
C11 C 0.5938(3) -0.3855(8) -0.0143(3) 0.057(3) Uani 1 1 d . . .
H11 H 0.5755 -0.4559 -0.0022 0.068 Uiso 1 1 calc R . .
C12 C 0.6115(3) -0.4116(9) -0.0576(3) 0.059(3) Uani 1 1 d . . .
H12 H 0.6055 -0.5008 -0.0752 0.071 Uiso 1 1 calc R . .
C13 C 0.6382(3) -0.3049(8) -0.0747(3) 0.049(2) Uani 1 1 d . . .
H13 H 0.6502 -0.3208 -0.1041 0.058 Uiso 1 1 calc R . .
C14 C 0.6471(3) -0.1738(7) -0.0477(3) 0.042(2) Uani 1 1 d . . .
C15 C 0.6749(2) -0.0522(8) -0.0644(3) 0.038(2) Uani 1 1 d . . .
C16 C 0.6970(3) -0.0492(8) -0.1055(3) 0.046(2) Uani 1 1 d . . .
H16 H 0.6958 -0.1314 -0.1270 0.055 Uiso 1 1 calc R . .
C17 C 0.7209(3) 0.0777(9) -0.1146(3) 0.049(2) Uani 1 1 d . . .
H17 H 0.7365 0.0793 -0.1418 0.059 Uiso 1 1 calc R . .
C18 C 0.7217(3) 0.2005(8) -0.0839(3) 0.046(2) Uani 1 1 d . . .
H18 H 0.7375 0.2859 -0.0904 0.056 Uiso 1 1 calc R . .
C19 C 0.6991(3) 0.1972(8) -0.0429(3) 0.037(2) Uani 1 1 d . . .
C20 C 0.6949(3) 0.3175(8) -0.0076(3) 0.039(2) Uani 1 1 d . . .
C21 C 0.7141(3) 0.4592(8) -0.0102(3) 0.045(2) Uani 1 1 d . . .
H21 H 0.7311 0.4812 -0.0352 0.054 Uiso 1 1 calc R . .
C22 C 0.7072(3) 0.5671(8) 0.0254(3) 0.049(2) Uani 1 1 d . . .
H22 H 0.7197 0.6624 0.0244 0.059 Uiso 1 1 calc R . .
C23 C 0.6818(3) 0.5326(8) 0.0621(3) 0.050(2) Uani 1 1 d . . .
H23 H 0.6769 0.6045 0.0859 0.060 Uiso 1 1 calc R . .
C24 C 0.6636(3) 0.3908(8) 0.0633(3) 0.048(2) Uani 1 1 d . . .
H24 H 0.6467 0.3682 0.0884 0.057 Uiso 1 1 calc R . .
C25 C 0.6109(3) 0.0287(8) 0.1258(3) 0.059(3) Uani 1 1 d . . .
H25 H 0.6386 0.0000 0.1361 0.071 Uiso 1 1 calc R . .
C26 C 0.5801(4) 0.0268(9) 0.1587(3) 0.063(3) Uani 1 1 d . . .
H26 H 0.5866 -0.0073 0.1908 0.076 Uiso 1 1 calc R . .
C27 C 0.5399(4) 0.0757(11) 0.1434(4) 0.078(3) Uani 1 1 d . . .
H27 H 0.5191 0.0762 0.1652 0.093 Uiso 1 1 calc R . .
C28 C 0.5308(3) 0.1225(9) 0.0973(4) 0.070(3) Uani 1 1 d . . .
H28 H 0.5035 0.1566 0.0873 0.084 Uiso 1 1 calc R . .
C29 C 0.5610(3) 0.1215(8) 0.0641(4) 0.053(3) Uani 1 1 d . . .
C30 C 0.5542(3) 0.1680(8) 0.0125(4) 0.051(2) Uani 1 1 d . . .
C31 C 0.5158(4) 0.2234(11) -0.0079(4) 0.092(4) Uani 1 1 d . . .
H31 H 0.4933 0.2363 0.0113 0.110 Uiso 1 1 calc R . .
C32 C 0.5114(4) 0.2597(12) -0.0574(5) 0.102(4) Uani 1 1 d . . .
H32 H 0.4856 0.2968 -0.0718 0.122 Uiso 1 1 calc R . .
C33 C 0.5446(4) 0.2415(11) -0.0857(4) 0.074(3) Uani 1 1 d . . .
H33 H 0.5420 0.2671 -0.1189 0.089 Uiso 1 1 calc R . .
C34 C 0.5816(3) 0.1844(8) -0.0631(3) 0.052(2) Uani 1 1 d . . .
H34 H 0.6039 0.1675 -0.0822 0.063 Uiso 1 1 calc R . .
P1 P 0.58096(10) 0.5370(3) 0.15993(9) 0.0638(8) Uani 1 1 d D . .
F1 F 0.6050(3) 0.3841(8) 0.1605(3) 0.133(3) Uani 0.863(4) 1 d P A 1
F2 F 0.5889(3) 0.5622(12) 0.2165(2) 0.148(4) Uani 0.863(4) 1 d P A 1
F3 F 0.5397(3) 0.4517(11) 0.1684(4) 0.152(4) Uani 0.863(4) 1 d P A 1
F4 F 0.5715(3) 0.5104(11) 0.1019(2) 0.118(3) Uani 0.863(4) 1 d P A 1
F5 F 0.6210(4) 0.6268(12) 0.1480(4) 0.167(4) Uani 0.863(4) 1 d P A 1
F6 F 0.5549(4) 0.6879(8) 0.1554(3) 0.138(3) Uani 0.863(4) 1 d P A 1
N6 N 0.6238(3) 0.3593(10) 0.8438(3) 0.093(3) Uani 1 1 d . . .
C35 C 0.6334(4) 0.2811(12) 0.8142(4) 0.083(4) Uani 1 1 d . . .
C36 C 0.6463(4) 0.1788(13) 0.7769(4) 0.127(5) Uani 1 1 d . . .
H36A H 0.6391 0.2222 0.7449 0.190 Uiso 1 1 calc R . .
H36B H 0.6320 0.0833 0.7791 0.190 Uiso 1 1 calc R . .
H36C H 0.6764 0.1633 0.7819 0.190 Uiso 1 1 calc R . .
C37 C 0.5765(6) 0.809(2) 0.8174(6) 0.168(6) Uiso 1 1 d . . .
C38 C 0.5549(5) 0.6769(14) 0.8002(5) 0.147(5) Uiso 1 1 d . . .
H38A H 0.5694 0.6318 0.7745 0.221 Uiso 1 1 calc R . .
H38B H 0.5264 0.7027 0.7874 0.221 Uiso 1 1 calc R . .
H38C H 0.5540 0.6061 0.8268 0.221 Uiso 1 1 calc R . .
N7 N 0.5884(6) 0.9151(18) 0.8374(6) 0.229(7) Uiso 1 1 d . . .
C40 C 0.5000 0.711(2) 0.2500 0.186(9) Uiso 1 2 d S . .
H40A H 0.5276 0.6748 0.2621 0.279 Uiso 0.50 1 calc PR . .
H40B H 0.4929 0.6748 0.2170 0.279 Uiso 0.50 1 calc PR . .
H40C H 0.4794 0.6748 0.2709 0.279 Uiso 0.50 1 calc PR . .
C39 C 0.5000 0.861(2) 0.2500 0.121(6) Uiso 1 2 d S . .
N8 N 0.5000 0.984(2) 0.2500 0.177(7) Uiso 1 2 d S . .
F1' F 0.5789(16) 0.414(4) 0.1985(13) 0.070(6) Uiso 0.137(4) 1 d PD A 2
F3' F 0.6293(8) 0.516(5) 0.1683(14) 0.070(6) Uiso 0.137(4) 1 d PD A 2
F5' F 0.5346(9) 0.585(6) 0.1565(13) 0.070(6) Uiso 0.137(4) 1 d PD A 2
F6' F 0.5892(16) 0.644(4) 0.1184(13) 0.070(6) Uiso 0.137(4) 1 d PD A 2
F2' F 0.5865(17) 0.651(4) 0.2026(13) 0.070(6) Uiso 0.137(4) 1 d PD A 2
F4' F 0.5809(15) 0.424(4) 0.1176(14) 0.070(6) Uiso 0.137(4) 1 d PD A 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
Ru1 N2 1.948(5) . ?
Ru1 C1 2.025(9) . ?
Ru1 N1 2.047(5) . ?
Ru1 N3 2.065(6) . ?
Ru1 N5 2.100(7) . ?
Ru1 N4 2.127(6) . ?
N1 C10 1.351(9) . ?
N1 C14 1.355(8) . ?
N2 C19 1.362(8) . ?
N2 C15 1.372(8) . ?
N3 C24 1.359(8) . ?
N3 C20 1.376(9) . ?
N4 C29 1.349(10) . ?
N4 C25 1.351(9) . ?
N5 C34 1.351(9) . ?
N5 C30 1.352(10) . ?
C1 C2 1.192(10) . ?
C2 C3 1.457(11) . ?
C3 C8 1.394(10) . ?
C3 C4 1.409(10) . ?
C4 C5 1.394(11) . ?
C5 C6 1.370(11) . ?
C6 C7 1.384(10) . ?
C6 C9 1.511(11) . ?
C7 C8 1.387(10) . ?
C10 C11 1.394(10) . ?
C11 C12 1.374(10) . ?
C12 C13 1.375(10) . ?
C13 C14 1.383(9) . ?
C14 C15 1.486(10) . ?
C15 C16 1.378(9) . ?
C16 C17 1.385(9) . ?
C17 C18 1.367(9) . ?
C18 C19 1.385(9) . ?
C19 C20 1.446(9) . ?
C20 C21 1.393(9) . ?
C21 C22 1.390(9) . ?
C22 C23 1.377(10) . ?
C23 C24 1.376(10) . ?
C25 C26 1.389(11) . ?
C26 C27 1.368(13) . ?
C27 C28 1.328(12) . ?
C28 C29 1.381(11) . ?
C29 C30 1.459(12) . ?
C30 C31 1.375(13) . ?
C31 C32 1.383(13) . ?
C32 C33 1.370(13) . ?
C33 C34 1.367(12) . ?
P1 F6' 1.51(2) . ?
P1 F1' 1.52(2) . ?
P1 F5' 1.52(2) . ?
P1 F4' 1.53(2) . ?
P1 F2' 1.53(2) . ?
P1 F3' 1.54(2) . ?
P1 F3 1.545(7) . ?
P1 F1 1.547(7) . ?
P1 F5 1.555(8) . ?
P1 F2 1.555(7) . ?
P1 F6 1.563(7) . ?
P1 F4 1.600(7) . ?
N6 C35 1.124(12) . ?
C35 C36 1.448(13) . ?
C37 N7 1.125(19) . ?
C37 C38 1.411(17) . ?
C40 C39 1.32(2) . ?
C39 N8 1.08(2) . ?
