#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/26/4062652.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_4062652
loop_
_publ_author_name
'Maestri, Aaron G.'
'Taylor, Scheroi D.'
'Schuck, Stephany M.'
'Brown, Seth N.'
_publ_section_title
;
Cleavage of Conjugated Alkenes by Cationic Osmium Nitrides: 
Scope of the Reaction and Dynamics of the Azaallenium Products
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              1932
_journal_page_last               1946
_journal_paper_doi               10.1021/om034404m
_journal_volume                  23
_journal_year                    2004
_chemical_formula_moiety
'cis-[(terpy)OsCl2(1,2-eta-2-PhCH=N=CHCH=CHCH=CHPh)]PF6 . (CD3)2CO'
_chemical_formula_sum            'C36 H27 Cl2 D6 F6 N4 O Os P'
_chemical_formula_weight         949.73
_chemical_name_common
;
cis-[dichloro(terpyridine)(1,2-eta-2-2-aza-1,7-diphenylhepta-1,2,4,6-tetraenium
hexafluorophosphate deuteroacetone solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                94.154(6)
_cell_angle_beta                 113.610(7)
_cell_angle_gamma                111.576(7)
_cell_formula_units_Z            2
_cell_length_a                   11.7391(12)
_cell_length_b                   13.2219(10)
_cell_length_c                   14.1111(12)
_cell_measurement_temperature    293(2)
_cell_volume                     1803.2(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.749
_refine_ls_R_factor_obs          0.0342
_refine_ls_wR_factor_obs         0.0715
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_formula_sum        'C36 H27 D6 Cl2 F6 N4 O Os P'
_cod_database_code               4062652
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Os Os 0.39493(2) 0.19352(2) 0.06711(2) 0.02922(8) Uani 1 d . .
Cl1 Cl 0.29129(15) 0.00293(11) -0.04083(12) 0.0435(3) Uani 1 d . .
Cl2 Cl 0.22703(15) 0.22745(12) -0.07217(11) 0.0427(3) Uani 1 d . .
N1 N 0.4860(4) 0.1339(4) 0.1879(3) 0.0332(10) Uani 1 d . .
N11 N 0.5157(4) 0.2763(4) -0.0032(3) 0.0351(10) Uani 1 d . .
N21 N 0.4749(4) 0.3502(4) 0.1492(3) 0.0325(10) Uani 1 d . .
N31 N 0.2689(4) 0.1814(4) 0.1403(3) 0.0335(10) Uani 1 d . .
C1 C 0.5805(6) 0.1685(5) 0.1491(5) 0.0348(12) Uani 1 d . .
C2 C 0.4665(6) 0.0769(5) 0.2552(5) 0.0437(14) Uani 1 d . .
C3 C 0.5497(7) 0.0259(5) 0.3146(5) 0.051(2) Uani 1 d . .
H3 H 0.5294(7) -0.0035(5) 0.3669(5) 0.051 Uiso 1 calc R .
C4 C 0.6531(6) 0.0148(5) 0.3047(5) 0.0449(14) Uani 1 d . .
H4 H 0.6804(6) 0.0496(5) 0.2576(5) 0.045 Uiso 1 calc R .
C5 C 0.7253(6) -0.0457(5) 0.3601(5) 0.0477(15) Uani 1 d . .
H5 H 0.7043(6) -0.0767(5) 0.4114(5) 0.048 Uiso 1 calc R .
C6 C 0.8224(6) -0.0599(5) 0.3413(5) 0.050(2) Uani 1 d . .
H6 H 0.8417(6) -0.0261(5) 0.2906(5) 0.050 Uiso 1 calc R .
C12 C 0.5899(6) 0.3887(5) 0.0434(5) 0.0374(13) Uani 1 d . .
C13 C 0.6750(6) 0.4559(5) 0.0044(5) 0.049(2) Uani 1 d . .
H13 H 0.7255(6) 0.5329(5) 0.0359(5) 0.049 Uiso 1 calc R .
C14 C 0.6838(7) 0.4082(7) -0.0802(6) 0.060(2) Uani 1 d . .
H14 H 0.7410(7) 0.4525(7) -0.1061(6) 0.060 Uiso 1 calc R .
C15 C 0.6080(7) 0.2947(6) -0.1268(6) 0.055(2) Uani 1 d . .
H15 H 0.6118(7) 0.2616(6) -0.1852(6) 0.055 Uiso 1 calc R .
C16 C 0.5270(6) 0.2310(6) -0.0862(5) 0.0471(15) Uani 1 d . .
H16 H 0.4779(6) 0.1538(6) -0.1167(5) 0.047 Uiso 1 calc R .
C22 C 0.5694(5) 0.4314(4) 0.1309(4) 0.0374(13) Uani 1 d . .
C23 C 0.6289(6) 0.5399(5) 0.1904(5) 0.050(2) Uani 1 d . .
H23 H 0.6941(6) 0.5969(5) 0.1794(5) 0.050 Uiso 1 calc R .
C24 C 0.5911(8) 0.5639(5) 0.2668(6) 0.062(2) Uani 1 d . .
H24 H 0.6350(8) 0.6367(5) 0.3102(6) 0.062 Uiso 1 calc R .
C25 C 0.4904(7) 0.4823(6) 0.2797(5) 0.055(2) Uani 1 d . .
H25 H 0.4635(7) 0.4996(6) 0.3300(5) 0.055 Uiso 1 calc R .
C26 C 0.4290(6) 0.3740(5) 0.2171(4) 0.0408(14) Uani 1 d . .
C32 C 0.3107(6) 0.2772(5) 0.2110(4) 0.0408(13) Uani 1 d . .
C33 C 0.2364(8) 0.2815(6) 0.2660(6) 0.060(2) Uani 1 d . .
H33 H 0.2648(8) 0.3478(6) 0.3146(6) 0.060 Uiso 1 calc R .
C34 C 0.1219(8) 0.1883(7) 0.2484(6) 0.068(2) Uani 1 d . .
H34 H 0.0729(8) 0.1903(7) 0.2860(6) 0.068 Uiso 1 calc R .
C35 C 0.0792(7) 0.0917(7) 0.1753(6) 0.061(2) Uani 1 d . .
H35 H -0.0003(7) 0.0284(7) 0.1614(6) 0.061 Uiso 1 calc R .
C36 C 0.1549(6) 0.0890(6) 0.1226(5) 0.048(2) Uani 1 d . .
H36 H 0.1273(6) 0.0228(6) 0.0742(5) 0.048 Uiso 1 calc R .
C41 C 0.7147(5) 0.2651(4) 0.2128(4) 0.0342(12) Uani 1 d . .
C42 C 0.7427(6) 0.3374(5) 0.3041(5) 0.0434(14) Uani 1 d . .
H42 H 0.6771(6) 0.3226(5) 0.3288(5) 0.043 Uiso 1 calc R .
C43 C 0.8681(7) 0.4316(5) 0.3581(5) 0.055(2) Uani 1 d . .
H43 H 0.8855(7) 0.4809(5) 0.4180(5) 0.055 Uiso 1 calc R .
C44 C 0.9667(7) 0.4528(6) 0.3244(6) 0.062(2) Uani 1 d . .
H44 H 1.0510(7) 0.5160(6) 0.3616(6) 0.062 Uiso 1 calc R .
C45 C 0.9413(7) 0.3805(6) 0.2352(6) 0.060(2) Uani 1 d . .
H45 H 1.0090(7) 0.3942(6) 0.2129(6) 0.060 Uiso 1 calc R .
C46 C 0.8159(6) 0.2879(5) 0.1792(5) 0.0471(15) Uani 1 d . .
H46 H 0.7985(6) 0.2402(5) 0.1183(5) 0.047 Uiso 1 calc R .
C51 C 0.9012(7) -0.1211(5) 0.3899(5) 0.050(2) Uani 1 d . .
C52 C 0.8775(7) -0.1835(5) 0.4606(6) 0.058(2) Uani 1 d . .
H52 H 0.8096(7) -0.1858(5) 0.4797(6) 0.058 Uiso 1 calc R .
C53 C 0.9531(8) -0.2421(6) 0.5026(6) 0.068(2) Uani 1 d . .
H53 H 0.9351(8) -0.2846(6) 0.5489(6) 0.068 Uiso 1 calc R .
C54 C 1.0550(9) -0.2380(7) 0.4763(6) 0.071(2) Uani 1 d . .
H54 H 1.1070(9) -0.2768(7) 0.5056(6) 0.071 Uiso 1 calc R .
C55 C 1.0799(9) -0.1770(7) 0.4072(7) 0.079(2) Uani 1 d . .
H55 H 1.1494(9) -0.1737(7) 0.3898(7) 0.079 Uiso 1 calc R .
C56 C 1.0028(8) -0.1206(7) 0.3634(6) 0.064(2) Uani 1 d . .
H56 H 1.0190(8) -0.0811(7) 0.3147(6) 0.064 Uiso 1 calc R .
O O 0.9874(15) 0.6581(16) -0.0207(10) 0.245(8) Uani 1 d . .
C7 C 1.0523(17) 0.7008(18) 0.0789(16) 0.159(7) Uani 1 d . .
C8 C 1.0453(10) 0.6401(10) 0.1554(9) 0.122(4) Uani 1 d . .
D8A H 0.9889(10) 0.5614(10) 0.1202(9) 0.122 Uiso 0.50 calc PR .
D8B H 1.0057(10) 0.6659(10) 0.1939(9) 0.122 Uiso 0.50 calc PR .
D8C H 1.1365(10) 0.6513(10) 0.2044(9) 0.122 Uiso 0.50 calc PR .
D8D H 1.0985(10) 0.6910(10) 0.2255(9) 0.122 Uiso 0.50 calc PR .
D8E H 1.0817(10) 0.5865(10) 0.1517(9) 0.122 Uiso 0.50 calc PR .
D8F H 0.9509(10) 0.6012(10) 0.1413(9) 0.122 Uiso 0.50 calc PR .
C9 C 1.1319(16) 0.8186(12) 0.1175(20) 0.251(14) Uani 1 d . .
D9A H 1.1293(16) 0.8511(12) 0.0585(20) 0.251 Uiso 0.50 calc PR .
D9B H 1.2256(16) 0.8350(12) 0.1654(20) 0.251 Uiso 0.50 calc PR .
D9C H 1.0948(16) 0.8497(12) 0.1550(20) 0.251 Uiso 0.50 calc PR .
D9D H 1.1705(16) 0.8395(12) 0.1941(20) 0.251 Uiso 0.50 calc PR .
D9E H 1.0742(16) 0.8555(12) 0.0872(20) 0.251 Uiso 0.50 calc PR .
D9F H 1.2050(16) 0.8409(12) 0.0976(20) 0.251 Uiso 0.50 calc PR .
P P 0.5730(2) 0.2983(2) 0.5446(2) 0.0674(6) Uani 1 d . .
F1 F 0.5609(34) 0.3918(20) 0.4950(19) 0.256(16) Uani 0.62(2) d P 1
F2 F 0.5954(23) 0.2063(14) 0.6014(20) 0.184(10) Uani 0.62(2) d P 1
F3 F 0.4597(17) 0.2898(15) 0.5748(24) 0.172(11) Uani 0.62(2) d P 1
F4 F 0.7038(21) 0.3141(23) 0.5343(20) 0.177(11) Uani 0.62(2) d P 1
F5 F 0.6772(12) 0.3962(13) 0.6566(11) 0.105(5) Uani 0.62(2) d P 1
F6 F 0.4847(21) 0.2200(24) 0.4356(17) 0.193(14) Uani 0.62(2) d P 1
F1A F 0.5453(25) 0.3041(27) 0.4307(15) 0.124(11) Uani 0.38(2) d P 2
F2A F 0.4536(39) 0.3351(46) 0.5188(21) 0.205(26) Uani 0.38(2) d P 2
F3A F 0.5698(41) 0.2797(36) 0.6436(19) 0.176(15) Uani 0.38(2) d P 2
F4A F 0.6891(36) 0.2753(42) 0.5531(31) 0.200(24) Uani 0.38(2) d P 2
F5A F 0.6576(37) 0.4162(21) 0.5850(38) 0.180(17) Uani 0.38(2) d P 2
F6A F 0.4464(45) 0.1715(26) 0.4746(30) 0.188(19) Uani 0.38(2) d P 2
H1 H 0.5819(59) 0.1161(49) 0.1006(47) 0.047(17) Uiso 1 d . .
H2 H 0.3809(62) 0.0658(48) 0.2618(46) 0.048(17) Uiso 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
Os N21 1.967(4) . ?
Os N1 2.006(4) . ?
Os N11 2.082(4) . ?
Os N31 2.087(4) . ?
Os C1 2.182(5) . ?
Os Cl2 2.3715(14) . ?
Os Cl1 2.4197(14) . ?
N1 C2 1.293(7) . ?
N1 C1 1.374(7) . ?
N11 C16 1.354(7) . ?
N11 C12 1.359(7) . ?
N21 C26 1.342(7) . ?
N21 C22 1.358(7) . ?
N31 C32 1.344(7) . ?
N31 C36 1.353(7) . ?
C1 C41 1.464(8) . ?
C2 C3 1.423(8) . ?
C3 C4 1.334(9) . ?
C4 C5 1.424(8) . ?
C5 C6 1.339(9) . ?
C6 C51 1.451(8) . ?
C12 C13 1.395(8) . ?
C12 C22 1.462(8) . ?
C13 C14 1.369(9) . ?
C14 C15 1.372(10) . ?
C15 C16 1.362(9) . ?
C22 C23 1.368(8) . ?
C23 C24 1.378(10) . ?
C24 C25 1.363(10) . ?
C25 C26 1.378(8) . ?
C26 C32 1.468(8) . ?
C32 C33 1.393(8) . ?
C33 C34 1.363(10) . ?
C34 C35 1.368(10) . ?
C35 C36 1.375(9) . ?
C41 C46 1.390(8) . ?
C41 C42 1.391(8) . ?
C42 C43 1.384(9) . ?
C43 C44 1.367(10) . ?
C44 C45 1.380(10) . ?
C45 C46 1.376(9) . ?
C51 C56 1.384(9) . ?
C51 C52 1.387(9) . ?
C52 C53 1.375(9) . ?
C53 C54 1.372(11) . ?
C54 C55 1.362(11) . ?
C55 C56 1.368(10) . ?
O C7 1.26(2) . ?
C7 C8 1.401(14) . ?
C7 C9 1.41(3) . ?
P F5A 1.42(2) . ?
P F3A 1.449(14) . ?
P F4A 1.46(2) . ?
P F1 1.488(15) . ?
P F6 1.489(14) . ?
P F3 1.520(11) . ?
P F1A 1.52(2) . ?
P F4 1.540(14) . ?
P F2 1.548(12) . ?
P F2A 1.57(2) . ?
P F5 1.631(11) . ?
P F6A 1.66(3) . ?
