#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:27:27 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178511 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/14/4061422.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_4061422
loop_
_publ_author_name
'Wilson, Scott R.'
'Prussak-Wieckowska, Teresa'
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050084q
_journal_year                    2005
_chemical_formula_moiety         'C13 H28 N Os Si2 1+, C F3 O3 S 1-'
_chemical_formula_sum            'C14 H28 F3 N O3 Os S Si2'
_chemical_formula_weight         593.81
_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                 96.433(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.963(3)
_cell_length_b                   10.605(3)
_cell_length_c                   22.625(7)
_cell_measurement_temperature    193(2)
_cell_volume                     2613.8(14)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.509
_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               4061422
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_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
Os1 Os 1.0207(9) 0.0638(13) 0.2314(5) 0.0371(3) Uani 0.50 1 d PDU A 1
C1 C 1.1638(19) 0.0099(19) 0.1873(10) 0.044(3) Uani 0.50 1 d PDU A 1
H1A H 1.2326 -0.0113 0.2178 0.053 Uiso 0.50 1 calc PR A 1
H1B H 1.1391 -0.0695 0.1663 0.053 Uiso 0.50 1 calc PR A 1
Si1 Si 1.2277(8) 0.1157(10) 0.1317(5) 0.045(2) Uani 0.50 1 d PDU A 1
C2 C 1.1082(19) 0.153(3) 0.0702(10) 0.066(11) Uani 0.50 1 d PDU A 1
H2A H 1.1424 0.2094 0.0419 0.099 Uiso 0.50 1 calc PR A 1
H2B H 1.0390 0.1947 0.0861 0.099 Uiso 0.50 1 calc PR A 1
H2C H 1.0799 0.0751 0.0499 0.099 Uiso 0.50 1 calc PR A 1
C3 C 1.357(2) 0.035(2) 0.1015(12) 0.054(4) Uani 0.50 1 d PDU A 1
H3A H 1.3914 0.0902 0.0727 0.081 Uiso 0.50 1 calc PR A 1
H3B H 1.3282 -0.0434 0.0818 0.081 Uiso 0.50 1 calc PR A 1
H3C H 1.4213 0.0155 0.1341 0.081 Uiso 0.50 1 calc PR A 1
C4 C 1.285(3) 0.264(2) 0.1687(13) 0.069(11) Uani 0.50 1 d PDU A 1
H4A H 1.3171 0.3189 0.1395 0.104 Uiso 0.50 1 calc PR A 1
H4B H 1.3497 0.2439 0.2006 0.104 Uiso 0.50 1 calc PR A 1
H4C H 1.2169 0.3061 0.1854 0.104 Uiso 0.50 1 calc PR A 1
C5 C 0.9237(15) -0.029(2) 0.1605(11) 0.038(3) Uani 0.50 1 d PDU A 1
H5A H 0.9596 -0.0038 0.1241 0.046 Uiso 0.50 1 calc PR A 1
H5B H 0.9404 -0.1207 0.1661 0.046 Uiso 0.50 1 calc PR A 1
Si2 Si 0.7525(9) -0.0104(11) 0.1449(5) 0.052(2) Uani 0.50 1 d PDU A 1
C6 C 0.703(3) -0.053(3) 0.0666(8) 0.074(10) Uani 0.50 1 d PDU A 1
H6A H 0.6139 -0.0433 0.0584 0.111 Uiso 0.50 1 calc PR A 1
H6B H 0.7251 -0.1414 0.0598 0.111 Uiso 0.50 1 calc PR A 1
H6C H 0.7439 0.0016 0.0401 0.111 Uiso 0.50 1 calc PR A 1
C7 C 0.710(3) 0.1551(17) 0.1577(15) 0.062(4) Uani 0.50 1 d PDU A 1
H7A H 0.6208 0.1648 0.1493 0.093 Uiso 0.50 1 calc PR A 1
H7B H 0.7509 0.2105 0.1315 0.093 Uiso 0.50 1 calc PR A 1
H7C H 0.7356 0.1777 0.1993 0.093 Uiso 0.50 1 calc PR A 1
C8 C 0.675(2) -0.115(3) 0.1946(12) 0.061(5) Uani 0.50 1 d PDU A 1
H8A H 0.5860 -0.1050 0.1862 0.091 Uiso 0.50 1 calc PR A 1
H8B H 0.7010 -0.0924 0.2361 0.091 Uiso 0.50 1 calc PR A 1
H8C H 0.6975 -0.2027 0.1877 0.091 Uiso 0.50 1 calc PR A 1
C9 C 1.005(3) 0.079(2) 0.3228(14) 0.052(3) Uani 0.50 1 d PGU A 1
H9 H 0.9946 0.1619 0.3380 0.062 Uiso 0.50 1 calc PR A 1
C10 C 0.9090(19) -0.006(3) 0.3027(14) 0.051(3) Uani 0.50 1 d PGU A 1
H10 H 0.8235 0.0099 0.3021 0.061 Uiso 0.50 1 calc PR A 1
C11 C 0.963(2) -0.118(2) 0.2838(13) 0.051(3) Uani 0.50 1 d PGU A 1
H11 H 0.9208 -0.1907 0.2682 0.062 Uiso 0.50 1 calc PR A 1
C12 C 1.093(2) -0.102(2) 0.2922(14) 0.053(3) Uani 0.50 1 d PGU A 1
H12 H 1.1520 -0.1627 0.2832 0.063 Uiso 0.50 1 calc PR A 1
C13 C 1.118(2) 0.020(3) 0.3163(14) 0.052(3) Uani 0.50 1 d PGU A 1
H13 H 1.1977 0.0552 0.3263 0.062 Uiso 0.50 1 calc PR A 1
N1 N 1.010(3) 0.214(3) 0.1990(13) 0.040(4) Uani 0.50 1 d PU A 1
F1 F 1.094(2) 0.563(3) 0.0701(8) 0.153(9) Uani 0.626(18) 1 d PDU B 1
F2 F 0.920(3) 0.654(3) 0.0645(8) 0.158(9) Uani 0.626(18) 1 d PDU B 1
F3 F 0.931(3) 0.454(3) 0.0690(9) 0.161(9) Uani 0.626(18) 1 d PDU B 1
C14 C 0.9851(15) 0.5598(17) 0.0925(6) 0.153(8) Uani 0.626(18) 1 d PDU B 1
S1 S 0.9960(11) 0.5670(11) 0.1705(5) 0.077(4) Uani 0.626(18) 1 d PDU B 1
O1 O 0.8749(16) 0.572(2) 0.1832(9) 0.094(5) Uani 0.626(18) 1 d PDU B 1
O2 O 1.0640(19) 0.6766(17) 0.1848(9) 0.085(5) Uani 0.626(18) 1 d PDU B 1
O3 O 1.0585(19) 0.4563(17) 0.1890(9) 0.083(5) Uani 0.626(18) 1 d PDU B 1
Os2 Os 1.0243(9) 0.0631(13) 0.2307(5) 0.0371(3) Uani 0.50 1 d PDU C 2
C15 C 1.175(2) 0.113(2) 0.1909(10) 0.044(3) Uani 0.50 1 d PDU C 2
H15A H 1.1587 0.1986 0.1741 0.053 Uiso 0.50 1 calc PR C 2
H15B H 1.2437 0.1213 0.2229 0.053 Uiso 0.50 1 calc PR C 2
Si3 Si 1.2311(9) 0.0141(10) 0.1306(5) 0.049(2) Uani 0.50 1 d PDU C 2
C16 C 1.102(2) -0.025(3) 0.0741(10) 0.060(10) Uani 0.50 1 d PDU C 2
H16A H 1.0663 0.0527 0.0563 0.090 Uiso 0.50 1 calc PR C 2
H16B H 1.0391 -0.0715 0.0928 0.090 Uiso 0.50 1 calc PR C 2
H16C H 1.1316 -0.0775 0.0430 0.090 Uiso 0.50 1 calc PR C 2
C17 C 1.348(2) 0.103(2) 0.0951(11) 0.054(4) Uani 0.50 1 d PDU C 2
H17A H 1.3115 0.1800 0.0768 0.081 Uiso 0.50 1 calc PR C 2
H17B H 1.3797 0.0509 0.0644 0.081 Uiso 0.50 1 calc PR C 2
H17C H 1.4162 0.1260 0.1252 0.081 Uiso 0.50 1 calc PR C 2
C18 C 1.300(2) -0.133(2) 0.1631(14) 0.074(12) Uani 0.50 1 d PDU C 2
H18A H 1.2371 -0.1823 0.1803 0.110 Uiso 0.50 1 calc PR C 2
H18B H 1.3663 -0.1120 0.1944 0.110 Uiso 0.50 1 calc PR C 2
H18C H 1.3333 -0.1823 0.1320 0.110 Uiso 0.50 1 calc PR C 2
C19 C 0.9280(16) 0.150(2) 0.1567(12) 0.037(3) Uani 0.50 1 d PDU C 2
H19A H 0.9396 0.2419 0.1618 0.045 Uiso 0.50 1 calc PR C 2
H19B H 0.9687 0.1251 0.1215 0.045 Uiso 0.50 1 calc PR C 2
Si4 Si 0.7589(9) 0.1214(11) 0.1376(5) 0.054(2) Uani 0.50 1 d PDU C 2
C20 C 0.719(3) 0.131(3) 0.0561(8) 0.082(11) Uani 0.50 1 d PDU C 2
H20A H 0.6314 0.1153 0.0461 0.123 Uiso 0.50 1 calc PR C 2
H20B H 0.7663 0.0672 0.0367 0.123 Uiso 0.50 1 calc PR C 2
H20C H 0.7398 0.2149 0.0421 0.123 Uiso 0.50 1 calc PR C 2
C21 C 0.718(3) -0.0366(19) 0.1639(15) 0.056(4) Uani 0.50 1 d PDU C 2
H21A H 0.6301 -0.0506 0.1542 0.085 Uiso 0.50 1 calc PR C 2
H21B H 0.7398 -0.0420 0.2070 0.085 Uiso 0.50 1 calc PR C 2
H21C H 0.7639 -0.1009 0.1443 0.085 Uiso 0.50 1 calc PR C 2
C22 C 0.671(2) 0.243(2) 0.1739(14) 0.066(6) Uani 0.50 1 d PDU C 2
H22A H 0.5831 0.2266 0.1645 0.099 Uiso 0.50 1 calc PR C 2
H22B H 0.6910 0.3262 0.1592 0.099 Uiso 0.50 1 calc PR C 2
H22C H 0.6931 0.2389 0.2170 0.099 Uiso 0.50 1 calc PR C 2
C23 C 1.004(3) 0.055(2) 0.3259(14) 0.052(3) Uani 0.50 1 d PGU C 2
H23 H 0.9950 -0.0241 0.3448 0.062 Uiso 0.50 1 calc PR C 2
C24 C 0.9077(19) 0.132(3) 0.2991(13) 0.050(3) Uani 0.50 1 d PGU C 2
H24 H 0.8225 0.1139 0.2969 0.059 Uiso 0.50 1 calc PR C 2
C25 C 0.961(2) 0.241(2) 0.2761(12) 0.048(3) Uani 0.50 1 d PGU C 2
H25 H 0.9176 0.3087 0.2558 0.058 Uiso 0.50 1 calc PR C 2
C26 C 1.090(2) 0.231(2) 0.2887(13) 0.050(3) Uani 0.50 1 d PGU C 2
H26 H 1.1489 0.2911 0.2784 0.060 Uiso 0.50 1 calc PR C 2
C27 C 1.117(2) 0.116(3) 0.3195(14) 0.051(3) Uani 0.50 1 d PGU C 2
H27 H 1.1967 0.0855 0.3334 0.062 Uiso 0.50 1 calc PR C 2
N2 N 1.011(3) -0.099(3) 0.2082(15) 0.041(4) Uani 0.50 1 d PU C 2
F4 F 1.050(4) -0.285(3) 0.0859(13) 0.133(11) Uani 0.374(18) 1 d PDU B 2
F5 F 0.923(3) -0.425(4) 0.0503(9) 0.130(11) Uani 0.374(18) 1 d PDU B 2
F6 F 1.108(3) -0.475(4) 0.0791(13) 0.131(11) Uani 0.374(18) 1 d PDU B 2
C28 C 1.015(2) -0.405(2) 0.0944(8) 0.129(10) Uani 0.374(18) 1 d PDU B 2
S2 S 0.9749(14) -0.4359(14) 0.1661(7) 0.057(5) Uani 0.374(18) 1 d PDU B 2
O4 O 1.086(2) -0.426(3) 0.2027(11) 0.069(7) Uani 0.374(18) 1 d PDU B 2
O5 O 0.926(3) -0.558(2) 0.1621(13) 0.071(7) Uani 0.374(18) 1 d PDU B 2
O6 O 0.890(2) -0.342(2) 0.1753(12) 0.063(7) Uani 0.374(18) 1 d PDU B 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
Os1 N1 1.75(3) . ?
Os1 C1 2.034(17) . ?
Os1 C5 2.07(3) . ?
Os1 C9 2.10(3) . ?
Os1 C13 2.14(3) . ?
Os1 C10 2.25(3) . ?
Os1 C12 2.32(3) . ?
Os1 C11 2.38(3) . ?
C1 Si1 1.878(16) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
Si1 C2 1.844(13) . ?
Si1 C4 1.851(13) . ?
Si1 C3 1.855(13) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 Si2 1.881(16) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
Si2 C7 1.847(13) . ?
Si2 C8 1.850(13) . ?
Si2 C6 1.851(13) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.4200 . ?
C9 C13 1.4200 . ?
C9 H9 0.9500 . ?
C10 C11 1.4200 . ?
C10 H10 0.9500 . ?
C11 C12 1.4200 . ?
C11 H11 0.9500 . ?
C12 C13 1.4200 . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
F1 C14 1.347(16) . ?
F2 C14 1.346(16) . ?
F3 C14 1.348(16) . ?
C14 S1 1.757(9) . ?
S1 O1 1.390(13) . ?
S1 O3 1.400(13) . ?
S1 O2 1.400(13) . ?
Os2 N2 1.79(3) . ?
Os2 C15 2.035(17) . ?
Os2 C19 2.09(3) . ?
Os2 C23 2.19(3) . ?
Os2 C27 2.22(3) . ?
Os2 C24 2.24(3) . ?
Os2 C26 2.28(3) . ?
Os2 C25 2.29(3) . ?
C15 Si3 1.881(16) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
Si3 C16 1.847(13) . ?
Si3 C18 1.849(13) . ?
Si3 C17 1.852(12) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 Si4 1.880(16) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
Si4 C21 1.848(13) . ?
Si4 C22 1.850(13) . ?
Si4 C20 1.851(13) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.4200 . ?
C23 C27 1.4200 . ?
C23 H23 0.9500 . ?
C24 C25 1.4200 . ?
C24 H24 0.9500 . ?
C25 C26 1.4200 . ?
C25 H25 0.9500 . ?
C26 C27 1.4200 . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
F4 C28 1.349(16) . ?
F5 C28 1.348(16) . ?
F6 C28 1.347(16) . ?
C28 S2 1.757(12) . ?
S2 O6 1.395(13) . ?
S2 O5 1.397(13) . ?
S2 O4 1.397(13) . ?
