#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:26:13 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178509 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/12/4061247.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_4061247
loop_
_publ_author_name
'Shin, Richard Y. C.'
'Tan, Geok Kheng'
'Koh, Lip Lin'
'Goh, Lai Yoong'
'Webster, Richard D.'
_publ_section_title
;
[(Ln)Ru{?3-(tpdt)}] Complexes as Dithiolate Donors to Group 10
Metal Centers. Synthetic, Single Crystal X-ray and Elecrtrochemical
Studies. {Ln = C6Me6 (HMB) and C5Me5 (Cp*); tpdt = S(CH2CH2)2S)2}.
;
_journal_issue                   26
_journal_name_full               Organometallics
_journal_page_first              6108
_journal_page_last               6115
_journal_paper_doi               10.1021/om049407t
_journal_volume                  23
_journal_year                    2004
_chemical_formula_sum            'C50 H53 F12 P4 Pt Ru S3'
_chemical_formula_weight         1398.14
_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                 92.489(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.1037(19)
_cell_length_b                   11.4743(11)
_cell_length_c                   25.903(3)
_cell_measurement_temperature    295(2)
_cell_volume                     5969.6(10)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    1.556
_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               4061247
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
Ru1 Ru 0.61808(5) 0.91353(8) 0.86931(4) 0.0521(3) Uani 1 1 d . . .
Pt1 Pt 0.50476(2) 0.97999(4) 0.786113(18) 0.04479(17) Uani 1 1 d . . .
P1 P 0.48655(15) 0.9234(3) 0.70141(12) 0.0468(7) Uani 1 1 d . . .
P2 P 0.39806(15) 1.0441(2) 0.80041(12) 0.0460(7) Uani 1 1 d . . .
S1 S 0.61582(16) 0.9127(3) 0.78021(14) 0.0685(10) Uani 1 1 d . . .
S2 S 0.52765(16) 1.0389(3) 0.87545(13) 0.0584(8) Uani 1 1 d . . .
S3 S 0.68347(19) 1.0800(3) 0.86392(18) 0.0846(12) Uani 1 1 d . . .
C1 C 0.6626(9) 1.040(3) 0.7614(7) 0.157(12) Uani 1 1 d . . .
H1A H 0.6950 1.0153 0.7371 0.188 Uiso 1 1 calc R . .
H1B H 0.6319 1.0926 0.7430 0.188 Uiso 1 1 calc R . .
C2 C 0.6950(12) 1.1025(16) 0.7985(9) 0.135(9) Uani 1 1 d . . .
H2G H 0.6849 1.1838 0.7916 0.162 Uiso 1 1 calc R . .
H2H H 0.7422 1.0925 0.7934 0.162 Uiso 1 1 calc R . .
C3 C 0.5643(8) 1.1859(12) 0.8720(8) 0.103(6) Uani 1 1 d . . .
H3A H 0.5524 1.2178 0.8381 0.123 Uiso 1 1 calc R . .
H3B H 0.5433 1.2344 0.8972 0.123 Uiso 1 1 calc R . .
C4 C 0.6353(10) 1.1973(15) 0.8802(11) 0.162(11) Uani 1 1 d . . .
H4G H 0.6445 1.2143 0.9165 0.194 Uiso 1 1 calc R . .
H4H H 0.6496 1.2643 0.8608 0.194 Uiso 1 1 calc R . .
C5 C 0.5903(7) 0.7963(12) 0.9341(6) 0.068(4) Uani 1 1 d . . .
C6 C 0.6522(7) 0.8495(12) 0.9457(5) 0.065(4) Uani 1 1 d . . .
C7 C 0.6992(7) 0.8117(12) 0.9101(6) 0.068(4) Uani 1 1 d . . .
C8 C 0.6664(8) 0.7351(12) 0.8748(6) 0.073(4) Uani 1 1 d . . .
C9 C 0.5990(7) 0.7275(12) 0.8890(6) 0.074(4) Uani 1 1 d . . .
C10 C 0.5295(8) 0.8031(17) 0.9656(7) 0.110(6) Uani 1 1 d . . .
H10A H 0.5298 0.7396 0.9898 0.166 Uiso 1 1 calc R . .
H10B H 0.4904 0.7985 0.9432 0.166 Uiso 1 1 calc R . .
H10C H 0.5296 0.8756 0.9841 0.166 Uiso 1 1 calc R . .
C11 C 0.6673(9) 0.9222(15) 0.9918(6) 0.106(6) Uani 1 1 d . . .
H11A H 0.7089 0.9615 0.9881 0.159 Uiso 1 1 calc R . .
H11B H 0.6702 0.8735 1.0220 0.159 Uiso 1 1 calc R . .
H11C H 0.6325 0.9786 0.9954 0.159 Uiso 1 1 calc R . .
C12 C 0.7720(7) 0.8363(17) 0.9108(7) 0.113(6) Uani 1 1 d . . .
H12A H 0.7816 0.9043 0.9313 0.169 Uiso 1 1 calc R . .
H12B H 0.7853 0.8496 0.8761 0.169 Uiso 1 1 calc R . .
H12C H 0.7960 0.7709 0.9252 0.169 Uiso 1 1 calc R . .
C13 C 0.6979(10) 0.6717(15) 0.8327(7) 0.119(7) Uani 1 1 d . . .
H13A H 0.6737 0.6011 0.8253 0.178 Uiso 1 1 calc R . .
H13B H 0.7431 0.6531 0.8432 0.178 Uiso 1 1 calc R . .
H13C H 0.6975 0.7196 0.8023 0.178 Uiso 1 1 calc R . .
C14 C 0.5508(9) 0.6468(13) 0.8629(8) 0.117(7) Uani 1 1 d . . .
H14A H 0.5636 0.5678 0.8704 0.175 Uiso 1 1 calc R . .
H14B H 0.5505 0.6595 0.8263 0.175 Uiso 1 1 calc R . .
H14C H 0.5071 0.6609 0.8751 0.175 Uiso 1 1 calc R . .
C1A C 0.5605(6) 0.8923(11) 0.6653(5) 0.058(3) Uani 1 1 d . . .
C2A C 0.5908(7) 0.9742(12) 0.6352(6) 0.073(4) Uani 1 1 d . . .
H2A H 0.5720 1.0479 0.6313 0.087 Uiso 1 1 calc R . .
C3A C 0.6479(8) 0.9482(16) 0.6110(7) 0.094(5) Uani 1 1 d . . .
H3A1 H 0.6693 1.0066 0.5931 0.113 Uiso 1 1 calc R . .
C4A C 0.6742(8) 0.8393(18) 0.6124(7) 0.100(6) Uani 1 1 d . . .
H4A H 0.7112 0.8207 0.5937 0.120 Uiso 1 1 calc R . .
C5A C 0.6451(7) 0.7597(15) 0.6417(7) 0.087(5) Uani 1 1 d . . .
H5A H 0.6640 0.6858 0.6443 0.104 Uiso 1 1 calc R . .
C6A C 0.5893(6) 0.7816(12) 0.6679(5) 0.065(4) Uani 1 1 d . . .
H6A H 0.5704 0.7232 0.6874 0.078 Uiso 1 1 calc R . .
C1B C 0.4431(6) 0.7849(11) 0.6963(5) 0.057(3) Uani 1 1 d . . .
C2B C 0.4331(7) 0.7287(13) 0.6498(6) 0.079(4) Uani 1 1 d . . .
H2B H 0.4474 0.7631 0.6197 0.095 Uiso 1 1 calc R . .
C3B C 0.4021(9) 0.6226(16) 0.6475(8) 0.102(6) Uani 1 1 d . . .
H3B1 H 0.3957 0.5869 0.6154 0.122 Uiso 1 1 calc R . .
C4B C 0.3809(9) 0.5684(16) 0.6885(10) 0.099(6) Uani 1 1 d . . .
H4B H 0.3607 0.4957 0.6855 0.119 Uiso 1 1 calc R . .
C5B C 0.3892(7) 0.6212(12) 0.7353(8) 0.085(5) Uani 1 1 d . . .
H5B H 0.3737 0.5857 0.7647 0.102 Uiso 1 1 calc R . .
C6B C 0.4212(6) 0.7294(11) 0.7389(6) 0.068(4) Uani 1 1 d . . .
H6B H 0.4277 0.7642 0.7712 0.082 Uiso 1 1 calc R . .
C1C C 0.4452(6) 1.0316(10) 0.6625(4) 0.050(3) Uani 1 1 d . . .
C2C C 0.3953(7) 1.0062(13) 0.6248(5) 0.075(4) Uani 1 1 d . . .
H2C H 0.3796 0.9304 0.6205 0.089 Uiso 1 1 calc R . .
C3C C 0.3695(8) 1.0968(18) 0.5936(7) 0.091(5) Uani 1 1 d . . .
H3C H 0.3358 1.0808 0.5689 0.109 Uiso 1 1 calc R . .
C4C C 0.3928(10) 1.2076(19) 0.5989(8) 0.109(7) Uani 1 1 d . . .
H4C H 0.3753 1.2655 0.5772 0.131 Uiso 1 1 calc R . .
C5C C 0.4422(9) 1.2366(15) 0.6362(7) 0.096(6) Uani 1 1 d . . .
H5C H 0.4576 1.3126 0.6402 0.115 Uiso 1 1 calc R . .
C6C C 0.4674(7) 1.1455(11) 0.6673(5) 0.065(4) Uani 1 1 d . . .
H6C H 0.5006 1.1623 0.6923 0.078 Uiso 1 1 calc R . .
C1D C 0.3329(5) 1.0508(10) 0.7483(5) 0.049(3) Uani 1 1 d . . .
C2D C 0.3145(6) 1.1528(11) 0.7257(5) 0.063(3) Uani 1 1 d . . .
H2D H 0.3359 1.2216 0.7356 0.076 Uiso 1 1 calc R . .
C3D C 0.2634(7) 1.1548(14) 0.6874(6) 0.077(4) Uani 1 1 d . . .
H3D H 0.2495 1.2258 0.6734 0.092 Uiso 1 1 calc R . .
C4D C 0.2337(7) 1.0550(15) 0.6704(6) 0.076(4) Uani 1 1 d . . .
H4D H 0.2015 1.0572 0.6435 0.091 Uiso 1 1 calc R . .
C5D C 0.2518(6) 0.9491(13) 0.6936(5) 0.068(4) Uani 1 1 d . . .
H5D H 0.2309 0.8802 0.6831 0.082 Uiso 1 1 calc R . .
C6D C 0.3014(6) 0.9482(11) 0.7323(5) 0.060(3) Uani 1 1 d . . .
H6D H 0.3138 0.8780 0.7478 0.072 Uiso 1 1 calc R . .
C1E C 0.3567(5) 0.9573(9) 0.8482(5) 0.047(3) Uani 1 1 d . . .
C2E C 0.3864(6) 0.8668(11) 0.8740(5) 0.059(3) Uani 1 1 d . . .
H2E H 0.4299 0.8472 0.8667 0.071 Uiso 1 1 calc R . .
C3E C 0.3548(7) 0.8032(12) 0.9107(5) 0.069(4) Uani 1 1 d . . .
H3E H 0.3761 0.7407 0.9272 0.083 Uiso 1 1 calc R . .
C4E C 0.2918(7) 0.8331(12) 0.9225(5) 0.070(4) Uani 1 1 d . . .
H4E H 0.2707 0.7923 0.9481 0.084 Uiso 1 1 calc R . .
C5E C 0.2583(6) 0.9244(12) 0.8967(5) 0.064(4) Uani 1 1 d . . .
H5E H 0.2149 0.9439 0.9042 0.077 Uiso 1 1 calc R . .
C6E C 0.2919(7) 0.9844(10) 0.8597(5) 0.060(3) Uani 1 1 d . . .
H6E H 0.2704 1.0450 0.8420 0.072 Uiso 1 1 calc R . .
C1F C 0.4033(5) 1.1896(10) 0.8255(5) 0.050(3) Uani 1 1 d . . .
C2F C 0.3827(7) 1.2170(11) 0.8750(5) 0.064(4) Uani 1 1 d . . .
H2F H 0.3641 1.1589 0.8949 0.077 Uiso 1 1 calc R . .
C3F C 0.3893(7) 1.3290(12) 0.8953(6) 0.075(4) Uani 1 1 d . . .
H3F H 0.3720 1.3484 0.9268 0.090 Uiso 1 1 calc R . .
C4F C 0.4228(7) 1.4105(12) 0.8668(7) 0.081(5) Uani 1 1 d . . .
H4F H 0.4306 1.4843 0.8805 0.097 Uiso 1 1 calc R . .
C5F C 0.4443(6) 1.3849(11) 0.8195(6) 0.067(4) Uani 1 1 d . . .
H5F H 0.4652 1.4424 0.8007 0.081 Uiso 1 1 calc R . .
C6F C 0.4358(6) 1.2751(10) 0.7984(5) 0.059(3) Uani 1 1 d . . .
H6F H 0.4519 1.2585 0.7660 0.071 Uiso 1 1 calc R . .
P3 P 0.6717(3) 0.4624(3) 0.98469(16) 0.0977(16) Uani 1 1 d D . .
F1 F 0.6309(8) 0.3453(12) 0.9772(6) 0.141(8) Uiso 0.50 1 d PD A 1
F2 F 0.7396(7) 0.3904(14) 0.9914(6) 0.124(7) Uiso 0.50 1 d PD A 1
F3 F 0.7118(9) 0.5821(12) 0.9943(7) 0.159(9) Uiso 0.50 1 d PD A 1
F4 F 0.6061(7) 0.5392(14) 0.9802(6) 0.117(7) Uiso 0.50 1 d PD A 1
F5 F 0.6625(8) 0.4515(13) 1.0454(4) 0.095(6) Uiso 0.50 1 d PD A 1
F6 F 0.6839(7) 0.4724(13) 0.9249(4) 0.090(5) Uiso 0.50 1 d PD A 1
F1 F 0.6040(7) 0.4013(15) 0.9981(7) 0.131(3) Uiso 0.50 1 d PD A 2
F2 F 0.7054(9) 0.3377(11) 0.9791(7) 0.131(3) Uiso 0.50 1 d PD A 2
F3 F 0.7394(7) 0.5251(15) 0.9703(7) 0.131(3) Uiso 0.50 1 d PD A 2
F4 F 0.6389(9) 0.5869(11) 0.9894(7) 0.131(3) Uiso 0.50 1 d PD A 2
F5 F 0.6953(9) 0.4652(15) 1.0441(5) 0.131(3) Uiso 0.50 1 d PD A 2
F6 F 0.6497(9) 0.4576(15) 0.9243(5) 0.131(3) Uiso 0.50 1 d PD A 2
P4 P 0.6083(2) 0.4132(4) 0.7190(2) 0.0969(15) Uani 1 1 d D . .
F7 F 0.5553(8) 0.5106(13) 0.7329(7) 0.144(9) Uiso 0.50 1 d PD B 3
F8 F 0.6612(8) 0.5173(14) 0.7132(8) 0.166(10) Uiso 0.50 1 d PD B 3
F9 F 0.6668(8) 0.3239(14) 0.7106(7) 0.158(9) Uiso 0.50 1 d PD B 3
F10 F 0.5594(7) 0.3128(11) 0.7315(7) 0.109(6) Uiso 0.50 1 d PD B 3
F11 F 0.6306(10) 0.4126(16) 0.7814(5) 0.152(9) Uiso 0.50 1 d PD B 3
F12 F 0.5878(10) 0.4189(16) 0.6613(5) 0.152(9) Uiso 0.50 1 d PD B 3
F7 F 0.6055(11) 0.5339(12) 0.7463(7) 0.165(4) Uiso 0.50 1 d PD B 4
F8 F 0.6318(10) 0.4738(16) 0.6676(6) 0.165(4) Uiso 0.50 1 d PD B 4
F9 F 0.6095(10) 0.2902(12) 0.6880(7) 0.165(4) Uiso 0.50 1 d PD B 4
F10 F 0.5845(10) 0.3471(16) 0.7681(6) 0.165(4) Uiso 0.50 1 d PD B 4
F11 F 0.6831(6) 0.3917(18) 0.7371(8) 0.165(4) Uiso 0.50 1 d PD B 4
F12 F 0.5317(6) 0.4272(18) 0.6990(8) 0.165(4) Uiso 0.50 1 d PD B 4
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 C6 2.193(12) . ?
Ru1 C7 2.234(13) . ?
Ru1 C9 2.232(13) . ?
Ru1 C5 2.241(13) . ?
Ru1 C8 2.268(13) . ?
Ru1 S1 2.307(4) . ?
Ru1 S3 2.326(4) . ?
Ru1 S2 2.329(3) . ?
Pt1 P1 2.302(3) . ?
Pt1 P2 2.313(3) . ?
Pt1 S1 2.374(3) . ?
Pt1 S2 2.435(3) . ?
P1 C1C 1.783(11) . ?
P1 C1B 1.815(13) . ?
P1 C1A 1.826(12) . ?
P2 C1F 1.793(12) . ?
P2 C1E 1.818(12) . ?
P2 C1D 1.842(13) . ?
S1 C1 1.82(2) . ?
S2 C3 1.845(15) . ?
S3 C4 1.722(18) . ?
S3 C2 1.74(2) . ?
C1 C2 1.34(3) . ?
C3 C4 1.44(2) . ?
C5 C6 1.407(19) . ?
C5 C9 1.43(2) . ?
C5 C10 1.500(19) . ?
C6 C7 1.418(18) . ?
C6 C11 1.477(19) . ?
C7 C8 1.412(19) . ?
C7 C12 1.489(19) . ?
C8 C9 1.422(19) . ?
C8 C13 1.48(2) . ?
C9 C14 1.48(2) . ?
C1A C2A 1.380(17) . ?
C1A C6A 1.396(17) . ?
C2A C3A 1.36(2) . ?
C3A C4A 1.36(2) . ?
C4A C5A 1.34(2) . ?
C5A C6A 1.358(17) . ?
C1B C6B 1.364(18) . ?
C1B C2B 1.373(18) . ?
C2B C3B 1.37(2) . ?
C3B C4B 1.32(2) . ?
C4B C5B 1.36(2) . ?
C5B C6B 1.399(19) . ?
C1C C6C 1.386(16) . ?
C1C C2C 1.399(18) . ?
C2C C3C 1.40(2) . ?
C3C C4C 1.36(2) . ?
C4C C5C 1.40(3) . ?
C5C C6C 1.401(19) . ?
C1D C2D 1.353(16) . ?
C1D C6D 1.392(17) . ?
C2D C3D 1.396(18) . ?
C3D C4D 1.36(2) . ?
C4D C5D 1.398(19) . ?
C5D C6D 1.382(17) . ?
C1E C2E 1.360(16) . ?
C1E C6E 1.384(16) . ?
C2E C3E 1.376(17) . ?
C3E C4E 1.358(18) . ?
C4E C5E 1.399(18) . ?
C5E C6E 1.379(17) . ?
C1F C6F 1.386(16) . ?
C1F C2F 1.401(17) . ?
C2F C3F 1.393(17) . ?
C3F C4F 1.38(2) . ?
C4F C5F 1.35(2) . ?
C5F C6F 1.382(17) . ?
P3 F4 1.580(11) . ?
P3 F6 1.584(10) . ?
P3 F1 1.582(11) . ?
P3 F1 1.583(11) . ?
P3 F4 1.587(11) . ?
P3 F5 1.589(11) . ?
P3 F5 1.595(11) . ?
P3 F2 1.592(11) . ?
P3 F3 1.598(11) . ?
P3 F2 1.598(11) . ?
P3 F6 1.609(11) . ?
P3 F3 1.606(11) . ?
P4 F12 1.535(11) . ?
P4 F7 1.557(12) . ?
P4 F10 1.559(11) . ?
P4 F11 1.574(12) . ?
P4 F10 1.574(12) . ?
P4 F9 1.581(11) . ?
P4 F8 1.593(12) . ?
P4 F7 1.597(11) . ?
P4 F8 1.611(12) . ?
P4 F12 1.612(12) . ?
P4 F9 1.625(12) . ?
P4 F11 1.659(11) . ?
