#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/04/4300409.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_4300409
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/ic051151b
_journal_year                    2006
_chemical_formula_sum            'C24 H32 Cl2 F12 N6 P2 Ru2 S6'
_chemical_formula_weight         1159.90
_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                110.382(2)
_cell_angle_beta                 100.025(2)
_cell_angle_gamma                93.354(2)
_cell_formula_units_Z            1
_cell_length_a                   10.2695(10)
_cell_length_b                   10.4904(10)
_cell_length_c                   14.0838(14)
_cell_measurement_temperature    150(2)
_cell_volume                     1388.8(2)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.387
_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_database_code               4300409
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_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 0.22445(4) 0.07500(5) 0.37468(4) 0.0197(2) Uani 1 1 d . . .
Cl1 Cl 0.19513(17) 0.25397(16) 0.53023(13) 0.0308(4) Uani 1 1 d . . .
S1 S 0.23793(17) -0.08958(17) 0.21899(13) 0.0287(4) Uani 1 1 d . . .
S2 S 0.07280(15) -0.08062(16) 0.39455(13) 0.0255(4) Uani 1 1 d . . .
S3 S 0.04590(16) 0.14419(17) 0.28506(13) 0.0272(4) Uani 1 1 d . . .
N1 N 0.3850(5) 0.0253(5) 0.4519(4) 0.0233(11) Uani 1 1 d . . .
N2 N 0.3799(5) -0.0745(6) 0.4912(4) 0.0283(12) Uani 1 1 d . . .
N3 N 0.3776(5) 0.2151(5) 0.3730(4) 0.0220(11) Uani 1 1 d . . .
C1 C 0.1219(8) -0.2406(7) 0.2020(6) 0.0385(17) Uani 1 1 d . . .
H1A H 0.0342 -0.2380 0.1608 0.046 Uiso 1 1 calc R . .
H1B H 0.1568 -0.3253 0.1636 0.046 Uiso 1 1 calc R . .
C2 C 0.1044(8) -0.2428(6) 0.3090(6) 0.0379(17) Uani 1 1 d . . .
H2B H 0.1863 -0.2691 0.3422 0.046 Uiso 1 1 calc R . .
H2C H 0.0294 -0.3135 0.2982 0.046 Uiso 1 1 calc R . .
C3 C -0.0908(6) -0.0598(7) 0.3284(6) 0.0315(15) Uani 1 1 d . . .
H3A H -0.1103 -0.1248 0.2557 0.038 Uiso 1 1 calc R . .
H3B H -0.1605 -0.0821 0.3627 0.038 Uiso 1 1 calc R . .
C4 C -0.0951(7) 0.0844(8) 0.3301(6) 0.0322(15) Uani 1 1 d . . .
H4A H -0.0941 0.1470 0.4016 0.039 Uiso 1 1 calc R . .
H4B H -0.1796 0.0881 0.2855 0.039 Uiso 1 1 calc R . .
C5 C 0.0181(8) 0.0236(8) 0.1507(5) 0.0358(16) Uani 1 1 d . . .
H5A H -0.0466 -0.0559 0.1410 0.043 Uiso 1 1 calc R . .
H5B H -0.0204 0.0692 0.1034 0.043 Uiso 1 1 calc R . .
C6 C 0.1477(8) -0.0257(8) 0.1240(5) 0.0373(17) Uani 1 1 d . . .
H6A H 0.2052 0.0509 0.1204 0.045 Uiso 1 1 calc R . .
H6B H 0.1281 -0.0998 0.0548 0.045 Uiso 1 1 calc R . .
C7 C 0.3646(7) 0.3178(7) 0.3340(5) 0.0318(15) Uani 1 1 d . . .
H7A H 0.2791 0.3245 0.2987 0.038 Uiso 1 1 calc R . .
C8 C 0.4707(7) 0.4113(7) 0.3441(6) 0.0344(16) Uani 1 1 d . . .
H8A H 0.4582 0.4814 0.3165 0.041 Uiso 1 1 calc R . .
C9 C 0.5970(7) 0.4021(8) 0.3954(6) 0.0352(16) Uani 1 1 d . . .
H9A H 0.6713 0.4670 0.4052 0.042 Uiso 1 1 calc R . .
C10 C 0.6109(6) 0.2948(7) 0.4320(5) 0.0292(14) Uani 1 1 d . . .
H10A H 0.6961 0.2839 0.4650 0.035 Uiso 1 1 calc R . .
C11 C 0.5003(6) 0.2044(6) 0.4200(5) 0.0222(12) Uani 1 1 d . . .
C12 C 0.5031(6) 0.0961(6) 0.4633(5) 0.0227(12) Uani 1 1 d . . .
P1 P 0.8041(6) 0.6362(5) 0.9365(4) 0.0468(13) Uiso 0.534(11) 1 d PU A 1
P1' P 0.7537(7) 0.6679(6) 0.9554(5) 0.0491(15) Uiso 0.466(11) 1 d PU A 2
F1 F 0.951(2) 0.6030(19) 0.9615(15) 0.119(5) Uiso 0.478(7) 1 d PU A 1
F1' F 0.8588(17) 0.5823(16) 1.0031(13) 0.104(3) Uiso 0.522(7) 1 d PU A 2
F2 F 0.7620(18) 0.4984(18) 0.9627(14) 0.106(4) Uiso 0.478(7) 1 d PU A 1
F2' F 0.6351(15) 0.5739(15) 0.9619(12) 0.099(3) Uiso 0.522(7) 1 d PU A 2
F3 F 0.8091(18) 0.5526(17) 0.8194(13) 0.088(4) Uiso 0.478(7) 1 d PU A 1
F3' F 0.7477(17) 0.5492(17) 0.8342(14) 0.097(4) Uiso 0.522(7) 1 d PU A 2
F4 F 0.6448(17) 0.6495(19) 0.9048(14) 0.100(4) Uiso 0.478(7) 1 d PU A 1
F4' F 0.6616(15) 0.7439(17) 0.9012(12) 0.095(4) Uiso 0.522(7) 1 d PU A 2
F5 F 0.8378(18) 0.7654(18) 0.9185(15) 0.096(4) Uiso 0.478(7) 1 d PU A 1
F5' F 0.8966(16) 0.7578(15) 0.9468(13) 0.092(4) Uiso 0.522(7) 1 d PU A 2
F6 F 0.8101(15) 0.7221(15) 1.0583(11) 0.073(3) Uiso 0.478(7) 1 d PU A 1
F6' F 0.7627(15) 0.7766(15) 1.0663(11) 0.085(3) Uiso 0.522(7) 1 d PU 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 N1 2.011(5) . ?
Ru1 N3 2.098(5) . ?
Ru1 S1 2.3033(17) . ?
Ru1 S2 2.3111(16) . ?
Ru1 S3 2.3389(16) . ?
Ru1 Cl1 2.4177(17) . ?
S1 C6 1.835(7) . ?
S1 C1 1.845(8) . ?
S2 C2 1.796(7) . ?
S2 C3 1.838(6) . ?
S3 C5 1.834(7) . ?
S3 C4 1.839(7) . ?
N1 C12 1.339(8) . ?
N1 N2 1.345(7) . ?
N2 C12 1.331(8) 2_656 ?
N3 C11 1.347(8) . ?
N3 C7 1.373(8) . ?
C1 C2 1.556(11) . ?
C3 C4 1.508(10) . ?
C5 C6 1.517(10) . ?
C7 C8 1.376(10) . ?
C8 C9 1.396(9) . ?
C9 C10 1.395(9) . ?
C10 C11 1.384(9) . ?
C11 C12 1.465(8) . ?
C12 N2 1.331(8) 2_656 ?
P1 F5 1.496(19) . ?
P1 F1 1.58(2) . ?
P1 F3 1.587(18) . ?
P1 F6 1.624(16) . ?
P1 F4 1.646(19) . ?
P1 F2 1.663(18) . ?
P1' F4' 1.540(17) . ?
P1' F2' 1.558(17) . ?
P1' F6' 1.564(16) . ?
P1' F1' 1.644(17) . ?
P1' F3' 1.715(19) . ?
P1' F5' 1.743(17) . ?
