#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/02/4100256.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_4100256
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C52 H28 N8 Cl17 Ru2, 0.5(H2O), C6 H14 '
_chemical_formula_sum            'C58 H43 Cl17 N8 O0.5 Ru2'
_chemical_formula_weight         1664.79
_space_group_IT_number           130
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2ac'
_symmetry_space_group_name_H-M   'P 4/n c c :2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.7834(5)
_cell_length_b                   15.7834(5)
_cell_length_c                   27.0879(17)
_cell_measurement_temperature    300(2)
_cell_volume                     6748.0(5)
_diffrn_ambient_temperature      300(2)
_exptl_crystal_density_diffrn    1.639
_cod_original_sg_symbol_H-M      'P 4/n c c'
_cod_original_formula_sum        'C58 H43 Cl17 N8 O0.50 Ru2'
_cod_database_code               4100256
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y, -x, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'
'-y-1/2, -x-1/2, z-1/2'
'y, x, 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 0.2500 0.2500 0.65830(3) 0.0356(3) Uani 1 4 d S . .
Ru2 Ru 0.2500 0.2500 0.74574(3) 0.0376(3) Uani 1 4 d S . .
Cl1 Cl 0.2500 0.2500 0.83363(11) 0.0554(8) Uani 1 4 d S . .
O1 O 0.2500 0.2500 0.5572(12) 0.113(9) Uani 0.50 4 d SPDU . .
H1 H 0.281(18) 0.285(16) 0.5357(14) 0.146 Uiso 0.25 1 d PD . .
Cl4 Cl 0.2298(2) -0.0400(2) 0.90148(10) 0.1252(12) Uani 1 1 d . . .
Cl5 Cl -0.07901(16) 0.04006(18) 0.83729(10) 0.1033(9) Uani 1 1 d . . .
N1 N 0.1942(3) 0.1319(3) 0.65767(17) 0.0424(11) Uani 1 1 d D . .
N2 N 0.1878(3) 0.1327(3) 0.74311(17) 0.0440(11) Uani 1 1 d . . .
C1 C 0.1731(4) 0.0963(4) 0.7006(2) 0.0428(13) Uani 1 1 d . A .
H1A H 0.1470 0.0434 0.7003 0.051 Uiso 1 1 calc R . .
C2 C 0.1869(3) 0.0820(2) 0.61486(14) 0.0421(13) Uani 0.596(11) 1 d PGD A 1
C3 C 0.1388(6) 0.1098(4) 0.5750(2) 0.053(4) Uani 0.596(11) 1 d PGD A 1
H3 H 0.1117 0.1620 0.5764 0.063 Uiso 0.596(11) 1 calc PR A 1
C4 C 0.1314(9) 0.0595(7) 0.5331(2) 0.068(5) Uani 0.596(11) 1 d PGD A 1
C5 C 0.1720(8) -0.0186(6) 0.5311(3) 0.079(3) Uani 0.596(11) 1 d PGD A 1
H5 H 0.1671 -0.0522 0.5030 0.094 Uiso 0.596(11) 1 calc PR A 1
C6 C 0.2201(6) -0.0463(4) 0.5709(3) 0.062(2) Uani 0.596(11) 1 d PGD A 1
C7 C 0.2275(5) 0.0040(3) 0.6128(2) 0.042(3) Uani 0.596(11) 1 d PGD A 1
H7 H 0.2596 -0.0146 0.6395 0.050 Uiso 0.596(11) 1 calc PR A 1
Cl2 Cl 0.0763(8) 0.0960(6) 0.4838(2) 0.141(3) Uani 0.596(11) 1 d PDU A 1
Cl3 Cl 0.2694(10) -0.1431(5) 0.5670(5) 0.100(3) Uani 0.596(11) 1 d PD A 1
C2B C 0.1869(3) 0.0820(2) 0.61486(14) 0.0421(13) Uani 0.404(11) 1 d PD A 2
C3B C 0.1656(17) 0.1224(7) 0.5710(3) 0.053(4) Uani 0.404(11) 1 d PD A 2
H3B H 0.1508 0.1794 0.5712 0.063 Uiso 0.404(11) 1 calc PR A 2
C4B C 0.1662(17) 0.0777(8) 0.5268(3) 0.068(5) Uani 0.404(11) 1 d PD A 2
C5B C 0.1826(18) -0.0088(8) 0.5266(4) 0.079(3) Uani 0.404(11) 1 d PD A 2
H5B H 0.1759 -0.0404 0.4979 0.094 Uiso 0.404(11) 1 calc PR A 2
C6B C 0.2092(11) -0.0471(6) 0.5700(4) 0.062(2) Uani 0.404(11) 1 d PD A 2
C7B C 0.2058(14) -0.0041(5) 0.6147(4) 0.042(3) Uani 0.404(11) 1 d PD A 2
H7B H 0.2160 -0.0325 0.6442 0.050 Uiso 0.404(11) 1 calc PR A 2
Cl2B Cl 0.1292(12) 0.1248(9) 0.4750(3) 0.141(3) Uani 0.404(11) 1 d PD A 2
Cl3B Cl 0.2468(17) -0.1491(8) 0.5686(8) 0.100(3) Uani 0.404(11) 1 d PD A 2
C8 C 0.1510(4) 0.0896(4) 0.7851(2) 0.0473(15) Uani 1 1 d . A .
C9 C 0.2023(5) 0.0529(5) 0.8202(3) 0.0599(18) Uani 1 1 d . . .
H9A H 0.2610 0.0572 0.8179 0.072 Uiso 1 1 calc R A .
C10 C 0.1649(6) 0.0091(5) 0.8590(3) 0.069(2) Uani 1 1 d . A .
C11 C 0.0790(6) 0.0030(5) 0.8641(3) 0.070(2) Uani 1 1 d . . .
H11A H 0.0550 -0.0270 0.8901 0.083 Uiso 1 1 calc R A .
C12 C 0.0304(5) 0.0419(5) 0.8301(3) 0.0648(19) Uani 1 1 d . A .
C13 C 0.0645(4) 0.0843(4) 0.7892(2) 0.0522(16) Uani 1 1 d . . .
H13A H 0.0293 0.1083 0.7655 0.063 Uiso 1 1 calc R A .
C1S C 0.132(3) 0.831(4) 0.759(3) 0.186(13) Uiso 0.25 1 d PD B -1
H1SA H 0.0926 0.8686 0.7429 0.279 Uiso 0.25 1 calc PR B -1
H1SB H 0.1532 0.8573 0.7882 0.279 Uiso 0.25 1 calc PR B -1
H1SC H 0.1048 0.7789 0.7667 0.279 Uiso 0.25 1 calc PR B -1
C2S C 0.206(3) 0.814(3) 0.7238(15) 0.186(13) Uiso 0.25 1 d PD B -1
H2S H 0.1838 0.8310 0.6914 0.223 Uiso 0.25 1 calc PR B -1
C3S C 0.228(4) 0.721(3) 0.717(2) 0.186(13) Uiso 0.25 1 d PD B -1
H3S1 H 0.1777 0.6943 0.7030 0.223 Uiso 0.25 1 calc PR B -1
H3S2 H 0.2713 0.7185 0.6919 0.223 Uiso 0.25 1 calc PR B -1
C4S C 0.257(5) 0.664(5) 0.759(3) 0.186(13) Uiso 0.25 1 d PD B -1
H4S1 H 0.2606 0.6059 0.7482 0.223 Uiso 0.25 1 calc PR B -1
H4S2 H 0.2178 0.6675 0.7866 0.223 Uiso 0.25 1 calc PR B -1
C5S C 0.344(5) 0.697(3) 0.774(3) 0.186(13) Uiso 0.25 1 d PD B -1
H5S1 H 0.3862 0.6567 0.7650 0.279 Uiso 0.25 1 calc PR B -1
H5S2 H 0.3450 0.7064 0.8090 0.279 Uiso 0.25 1 calc PR B -1
H5S3 H 0.3546 0.7499 0.7573 0.279 Uiso 0.25 1 calc PR B -1
C6S C 0.282(3) 0.872(3) 0.731(3) 0.186(13) Uiso 0.25 1 d PD B -1
H6S1 H 0.3231 0.8437 0.7514 0.279 Uiso 0.25 1 calc PR B -1
H6S2 H 0.2640 0.9232 0.7471 0.279 Uiso 0.25 1 calc PR B -1
H6S3 H 0.3065 0.8851 0.6997 0.279 Uiso 0.25 1 calc PR B -1
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 2.062(5) 4 ?
Ru1 N1 2.062(5) 2 ?
Ru1 N1 2.062(5) 3 ?
Ru1 N1 2.062(5) . y
Ru1 Ru2 2.3684(12) . y
Ru1 O1 2.74(3) . y
Ru2 N2 2.097(5) 4 ?
Ru2 N2 2.097(5) 2 ?
Ru2 N2 2.097(5) . y
Ru2 N2 2.097(5) 3 ?
Ru2 Cl1 2.381(3) . y
Cl4 C10 1.726(8) . ?
Cl5 C12 1.737(8) . ?
N1 C1 1.335(7) . ?
N1 C2 1.406(6) . ?
N2 C1 1.307(7) . ?
N2 C8 1.447(7) . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C4 Cl2 1.695(5) . ?
C5 C6 1.3900 . ?
C6 C7 1.3900 . ?
C6 Cl3 1.717(5) . ?
C3B C4B 1.390(5) . ?
C4B C5B 1.389(5) . ?
C4B Cl2B 1.693(6) . ?
C5B C6B 1.389(5) . ?
C6B C7B 1.389(5) . ?
C6B Cl3B 1.716(6) . ?
C8 C13 1.372(9) . ?
C8 C9 1.377(9) . ?
C9 C10 1.389(10) . ?
C10 C11 1.366(11) . ?
C11 C12 1.348(11) . ?
C12 C13 1.401(10) . ?
C1S C2S 1.520(5) . ?
C2S C6S 1.519(5) . ?
C2S C3S 1.520(5) . ?
C3S C4S 1.519(5) . ?
C4S C5S 1.520(5) . ?
