#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/02/4100261.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_4100261
loop_
_publ_author_name
'Prakash, R.'
'Czaja, A. U.'
'Heinemann, F. W.'
'Sellmann, D.'
_publ_section_title
;
 Visible Light Induced Reversible Extrusion of Nitric Oxide from a Ruthenium(II)
 Nitrosyl Complex: a Facile Delivery of Nitric Oxide
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety
;
 C55 H43 N2 O Ru S4 Si2, C H2 Cl2, C2 H3 N, Br
;
_chemical_formula_sum            'C58 H48 Br Cl2 N3 O Ru S4 Si2'
_chemical_formula_weight         1239.29
_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                 92.782(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3865(2)
_cell_length_b                   28.6040(5)
_cell_length_c                   17.1645(3)
_cell_measurement_temperature    100(2)
_cell_volume                     5583.88(17)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.474
_cod_original_sg_symbol_Hall     -P2yn
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4100261
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 0.67878(3) 0.159145(13) 0.30490(2) 0.01656(10) Uani 1 1 d . . .
Br2 Br 0.25479(4) 0.065888(19) 0.42039(3) 0.02947(14) Uani 1 1 d . . .
S1 S 0.72171(10) 0.11450(4) 0.19187(7) 0.0227(3) Uani 1 1 d . . .
S2 S 0.50958(9) 0.11309(4) 0.31380(7) 0.0176(3) Uani 1 1 d . . .
S3 S 0.87231(10) 0.18902(4) 0.31628(8) 0.0225(3) Uani 1 1 d . . .
S4 S 0.64764(10) 0.19207(4) 0.42900(7) 0.0195(3) Uani 1 1 d . . .
Si1 Si 0.76038(11) 0.02197(5) 0.07624(8) 0.0211(3) Uani 1 1 d . . .
Si2 Si 0.68330(11) 0.22446(5) 0.61039(8) 0.0201(3) Uani 1 1 d . . .
N1 N 0.7551(3) 0.10350(13) 0.3690(2) 0.0184(9) Uani 1 1 d . . .
N2 N 0.6134(3) 0.20622(15) 0.2545(2) 0.0238(10) Uani 1 1 d . . .
O1 O 0.5706(3) 0.23750(13) 0.2227(2) 0.0397(10) Uani 1 1 d . . .
C10 C 0.6212(4) 0.06740(16) 0.1945(3) 0.0187(10) Uani 1 1 d . . .
C11 C 0.6330(4) 0.02905(16) 0.1430(3) 0.0182(10) Uani 1 1 d . . .
C12 C 0.5492(4) -0.00648(17) 0.1449(3) 0.0225(11) Uani 1 1 d . . .
H12A H 0.5567 -0.0325 0.1111 0.027 Uiso 1 1 calc R . .
C13 C 0.4552(4) -0.00570(17) 0.1938(3) 0.0237(11) Uani 1 1 d . . .
H13A H 0.3991 -0.0303 0.1925 0.028 Uiso 1 1 calc R . .
C14 C 0.4449(4) 0.03158(16) 0.2442(3) 0.0190(11) Uani 1 1 d . . .
H14A H 0.3818 0.0329 0.2784 0.023 Uiso 1 1 calc R . .
C15 C 0.5283(4) 0.06730(15) 0.2443(3) 0.0176(10) Uani 1 1 d . . .
C16 C 0.5572(4) 0.08270(16) 0.4031(3) 0.0182(10) Uani 1 1 d . . .
H16A H 0.5391 0.1022 0.4486 0.022 Uiso 1 1 calc R . .
H16B H 0.5129 0.0530 0.4067 0.022 Uiso 1 1 calc R . .
C20 C 0.7871(4) 0.21295(16) 0.4609(3) 0.0219(11) Uani 1 1 d . . .
C21 C 0.8004(4) 0.23176(17) 0.5363(3) 0.0220(11) Uani 1 1 d . . .
C22 C 0.9087(4) 0.2524(2) 0.5581(3) 0.0332(13) Uani 1 1 d . . .
H22A H 0.9190 0.2657 0.6087 0.040 Uiso 1 1 calc R . .
C23 C 1.0013(5) 0.2542(2) 0.5086(3) 0.0378(14) Uani 1 1 d . . .
H23A H 1.0730 0.2690 0.5251 0.045 Uiso 1 1 calc R . .
C24 C 0.9891(4) 0.2343(2) 0.4353(3) 0.0334(13) Uani 1 1 d . . .
H24A H 1.0523 0.2350 0.4012 0.040 Uiso 1 1 calc R . .
C25 C 0.8835(4) 0.21342(17) 0.4124(3) 0.0244(11) Uani 1 1 d . . .
C26 C 0.9447(4) 0.13233(17) 0.3301(3) 0.0261(12) Uani 1 1 d . . .
H26A H 0.9591 0.1187 0.2783 0.031 Uiso 1 1 calc R . .
H26B H 1.0220 0.1371 0.3579 0.031 Uiso 1 1 calc R . .
C31 C 0.6868(4) 0.07229(16) 0.4057(3) 0.0190(10) Uani 1 1 d . . .
C32 C 0.7342(4) 0.03460(17) 0.4454(3) 0.0254(12) Uani 1 1 d . . .
H32A H 0.6847 0.0121 0.4678 0.030 Uiso 1 1 calc R . .
C33 C 0.8557(4) 0.02986(18) 0.4525(3) 0.0308(13) Uani 1 1 d . . .
H33A H 0.8903 0.0046 0.4812 0.037 Uiso 1 1 calc R . .
C34 C 0.9256(4) 0.06230(18) 0.4174(3) 0.0291(12) Uani 1 1 d . . .
H34A H 1.0088 0.0597 0.4223 0.035 Uiso 1 1 calc R . .
C35 C 0.8742(4) 0.09839(17) 0.3752(3) 0.0232(11) Uani 1 1 d . . .
C40 C 0.9026(4) 0.03358(18) 0.1320(3) 0.0253(12) Uani 1 1 d . . .
C41 C 0.9278(5) 0.0121(2) 0.2043(3) 0.0350(14) Uani 1 1 d . . .
H41A H 0.8723 -0.0088 0.2248 0.042 Uiso 1 1 calc R . .
C42 C 1.0325(6) 0.0209(2) 0.2463(4) 0.0522(19) Uani 1 1 d . . .
H42A H 1.0485 0.0061 0.2952 0.063 Uiso 1 1 calc R . .
C43 C 1.1143(5) 0.0516(3) 0.2167(4) 0.054(2) Uani 1 1 d . . .
H43A H 1.1864 0.0576 0.2451 0.065 Uiso 1 1 calc R . .
C44 C 1.0900(5) 0.0733(3) 0.1456(4) 0.0489(18) Uani 1 1 d . . .
H44A H 1.1450 0.0947 0.1257 0.059 Uiso 1 1 calc R . .
C45 C 0.9866(4) 0.0641(2) 0.1035(3) 0.0350(14) Uani 1 1 d . . .
H45A H 0.9719 0.0787 0.0543 0.042 Uiso 1 1 calc R . .
C50 C 0.7406(4) 0.06051(16) -0.0117(3) 0.0216(11) Uani 1 1 d . . .
C51 C 0.8154(4) 0.05542(19) -0.0750(3) 0.0303(13) Uani 1 1 d . . .
H51A H 0.8761 0.0326 -0.0721 0.036 Uiso 1 1 calc R . .
C52 C 0.8015(5) 0.0830(2) -0.1408(3) 0.0351(14) Uani 1 1 d . . .
H52A H 0.8525 0.0790 -0.1825 0.042 Uiso 1 1 calc R . .
C53 C 0.7142(5) 0.1163(2) -0.1463(3) 0.0391(15) Uani 1 1 d . . .
H53A H 0.7051 0.1354 -0.1915 0.047 Uiso 1 1 calc R . .
C54 C 0.6393(5) 0.12194(19) -0.0852(3) 0.0356(14) Uani 1 1 d . . .
H54A H 0.5783 0.1446 -0.0888 0.043 Uiso 1 1 calc R . .
C55 C 0.6539(4) 0.09435(17) -0.0192(3) 0.0272(12) Uani 1 1 d . . .
H55A H 0.6028 0.0988 0.0223 0.033 Uiso 1 1 calc R . .
C60 C 0.7564(4) -0.04063(17) 0.0422(3) 0.0268(12) Uani 1 1 d . . .
C61 C 0.6724(4) -0.05526(19) -0.0141(3) 0.0317(13) Uani 1 1 d . . .
H61A H 0.6231 -0.0327 -0.0399 0.038 Uiso 1 1 calc R . .
C62 C 0.6593(5) -0.1022(2) -0.0331(4) 0.0425(16) Uani 1 1 d . . .
H62A H 0.6017 -0.1114 -0.0721 0.051 Uiso 1 1 calc R . .
C63 C 0.7281(6) -0.1352(2) 0.0035(4) 0.0517(18) Uani 1 1 d . . .
H63A H 0.7168 -0.1673 -0.0085 0.062 Uiso 1 1 calc R . .
C64 C 0.8150(6) -0.1215(2) 0.0584(4) 0.0528(18) Uani 1 1 d . . .
H64A H 0.8652 -0.1443 0.0828 0.063 Uiso 1 1 calc R . .
C65 C 0.8283(5) -0.07483(19) 0.0776(3) 0.0366(14) Uani 1 1 d . . .
H65A H 0.8876 -0.0658 0.1156 0.044 Uiso 1 1 calc R . .
C70 C 0.5425(4) 0.25521(16) 0.5830(3) 0.0205(11) Uani 1 1 d . . .
C71 C 0.5296(5) 0.28624(17) 0.5208(3) 0.0296(12) Uani 1 1 d . . .
H71A H 0.5921 0.2900 0.4866 0.035 Uiso 1 1 calc R . .
C72 C 0.4259(5) 0.31216(19) 0.5077(3) 0.0390(15) Uani 1 1 d . . .
H72A H 0.4201 0.3343 0.4664 0.047 Uiso 1 1 calc R . .
C73 C 0.3335(5) 0.3057(2) 0.5540(4) 0.0467(18) Uani 1 1 d . . .
H73A H 0.2619 0.3221 0.5436 0.056 Uiso 1 1 calc R . .
C74 C 0.3444(5) 0.2757(2) 0.6153(4) 0.0523(18) Uani 1 1 d . . .
H74A H 0.2803 0.2716 0.6481 0.063 Uiso 1 1 calc R . .
C75 C 0.4475(5) 0.2509(2) 0.6308(3) 0.0348(14) Uani 1 1 d . . .
H75A H 0.4537 0.2307 0.6747 0.042 Uiso 1 1 calc R . .
C80 C 0.6615(5) 0.15967(18) 0.6205(3) 0.0322(13) Uani 1 1 d . . .
C81 C 0.7570(7) 0.1303(2) 0.6338(3) 0.056(2) Uani 1 1 d . . .
H81A H 0.8333 0.1434 0.6415 0.067 Uiso 1 1 calc R . .
C82 C 0.7431(11) 0.0813(3) 0.6360(4) 0.088(3) Uani 1 1 d . . .
H82A H 0.8092 0.0615 0.6455 0.106 Uiso 1 1 calc R . .
C83 C 0.6316(13) 0.0627(3) 0.6240(5) 0.104(5) Uani 1 1 d . . .
H83A H 0.6214 0.0297 0.6250 0.124 Uiso 1 1 calc R . .
C84 C 0.5373(10) 0.0905(3) 0.6110(5) 0.087(3) Uani 1 1 d . . .
H84A H 0.4613 0.0771 0.6033 0.105 Uiso 1 1 calc R . .
C85 C 0.5509(6) 0.1388(2) 0.6087(4) 0.0482(17) Uani 1 1 d . . .
H85A H 0.4837 0.1581 0.5989 0.058 Uiso 1 1 calc R . .
C90 C 0.7367(4) 0.25211(19) 0.7054(3) 0.0273(12) Uani 1 1 d . . .
C91 C 0.8031(6) 0.2288(2) 0.7631(4) 0.0531(19) Uani 1 1 d . . .
H91A H 0.8259 0.1973 0.7549 0.064 Uiso 1 1 calc R . .
C92 C 0.8368(7) 0.2512(3) 0.8333(4) 0.077(3) Uani 1 1 d . . .
H92A H 0.8802 0.2344 0.8729 0.092 Uiso 1 1 calc R . .
C93 C 0.8078(7) 0.2968(3) 0.8453(4) 0.064(2) Uani 1 1 d . . .
H93A H 0.8318 0.3118 0.8929 0.077 Uiso 1 1 calc R . .
C94 C 0.7445(5) 0.3210(3) 0.7892(4) 0.0534(19) Uani 1 1 d . . .
H94A H 0.7252 0.3528 0.7973 0.064 Uiso 1 1 calc R . .
C95 C 0.7084(5) 0.2990(2) 0.7203(4) 0.0402(15) Uani 1 1 d . . .
H95A H 0.6632 0.3160 0.6820 0.048 Uiso 1 1 calc R . .
C1 C 0.891(2) 0.8731(6) 0.429(2) 0.277(19) Uani 0.637(6) 1 d PDU A 1
H1A H 0.8610 0.8918 0.4722 0.333 Uiso 0.637(6) 1 calc PR A 1
H1B H 0.9647 0.8581 0.4489 0.333 Uiso 0.637(6) 1 calc PR A 1
Cl11 Cl 0.7903(3) 0.82905(11) 0.4084(2) 0.0722(14) Uani 0.637(6) 1 d PDU A 1
Cl12 Cl 0.9258(4) 0.9100(2) 0.3600(3) 0.0921(15) Uani 0.637(6) 1 d PDU A 1
C1' C 0.793(3) 0.8841(13) 0.390(3) 0.306(19) Uani 0.363(6) 1 d PDU A 2
H1'1 H 0.7383 0.8644 0.3577 0.459 Uiso 0.363(6) 1 calc PR A 2
H1'2 H 0.7485 0.9017 0.4284 0.459 Uiso 0.363(6) 1 calc PR A 2
Cl13 Cl 0.9046(13) 0.8518(8) 0.4341(8) 0.209(8) Uani 0.363(6) 1 d PDU A 2
Cl14 Cl 0.872(3) 0.9195(8) 0.3354(15) 0.314(11) Uani 0.363(6) 1 d PDU A 2
C2 C 0.6317(7) 0.8766(2) 0.2205(4) 0.066(2) Uani 1 1 d . . .
H2A H 0.6835 0.8946 0.2566 0.099 Uiso 1 1 calc R . .
H2B H 0.5526 0.8753 0.2404 0.099 Uiso 1 1 calc R . .
H2C H 0.6284 0.8917 0.1691 0.099 Uiso 1 1 calc R . .
C3 C 0.6786(6) 0.8281(3) 0.2133(4) 0.0519(18) Uani 1 1 d . . .
N3 N 0.7173(6) 0.7935(2) 0.2084(4) 0.0635(17) Uani 1 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
Ru1 N2 1.748(4) . ?
Ru1 N1 2.099(4) . ?
Ru1 S2 2.3449(11) . ?
Ru1 S3 2.3628(12) . ?
Ru1 S4 2.3714(13) . ?
Ru1 S1 2.3929(13) . ?
S1 C10 1.770(5) . ?
S2 C15 1.791(5) . ?
S2 C16 1.822(5) . ?
S3 C25 1.790(5) . ?
S3 C26 1.829(5) . ?
S4 C20 1.759(5) . ?
Si1 C40 1.871(5) . ?
Si1 C50 1.873(5) . ?
Si1 C60 1.883(5) . ?
Si1 C11 1.903(4) . ?
Si2 C70 1.869(5) . ?
Si2 C80 1.879(5) . ?
Si2 C90 1.886(5) . ?
Si2 C21 1.898(5) . ?
N1 C31 1.359(6) . ?
N1 C35 1.362(5) . ?
N2 O1 1.144(5) . ?
C10 C15 1.392(6) . ?
C10 C11 1.418(6) . ?
C11 C12 1.395(6) . ?
C12 C13 1.392(6) . ?
C12 H12A 0.9500 . ?
C13 C14 1.382(6) . ?
C13 H13A 0.9500 . ?
C14 C15 1.395(6) . ?
C14 H14A 0.9500 . ?
C16 C31 1.505(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C20 C21 1.404(7) . ?
C20 C25 1.409(7) . ?
C21 C22 1.402(7) . ?
C22 C23 1.388(8) . ?
C22 H22A 0.9500 . ?
C23 C24 1.382(8) . ?
C23 H23A 0.9500 . ?
C24 C25 1.383(7) . ?
C24 H24A 0.9500 . ?
C26 C35 1.499(7) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C31 C32 1.372(7) . ?
C32 C33 1.390(7) . ?
C32 H32A 0.9500 . ?
C33 C34 1.380(7) . ?
C33 H33A 0.9500 . ?
C34 C35 1.375(7) . ?
C34 H34A 0.9500 . ?
C40 C45 1.400(7) . ?
C40 C41 1.402(7) . ?
C41 C42 1.386(8) . ?
C41 H41A 0.9500 . ?
C42 C43 1.393(10) . ?
C42 H42A 0.9500 . ?
C43 C44 1.386(9) . ?
C43 H43A 0.9500 . ?
C44 C45 1.377(8) . ?
C44 H44A 0.9500 . ?
C45 H45A 0.9500 . ?
C50 C55 1.384(7) . ?
C50 C51 1.421(7) . ?
C51 C52 1.379(7) . ?
C51 H51A 0.9500 . ?
C52 C53 1.377(8) . ?
C52 H52A 0.9500 . ?
C53 C54 1.393(8) . ?
C53 H53A 0.9500 . ?
C54 C55 1.384(7) . ?
C54 H54A 0.9500 . ?
C55 H55A 0.9500 . ?
C60 C65 1.396(8) . ?
C60 C61 1.391(7) . ?
C61 C62 1.388(7) . ?
C61 H61A 0.9500 . ?
C62 C63 1.360(9) . ?
C62 H62A 0.9500 . ?
C63 C64 1.390(9) . ?
C63 H63A 0.9500 . ?
C64 C65 1.383(8) . ?
C64 H64A 0.9500 . ?
C65 H65A 0.9500 . ?
C70 C75 1.394(7) . ?
C70 C71 1.390(7) . ?
C71 C72 1.404(7) . ?
C71 H71A 0.9500 . ?
C72 C73 1.362(9) . ?
C72 H72A 0.9500 . ?
C73 C74 1.360(9) . ?
C73 H73A 0.9500 . ?
C74 C75 1.386(8) . ?
C74 H74A 0.9500 . ?
C75 H75A 0.9500 . ?
C80 C81 1.384(8) . ?
C80 C85 1.399(8) . ?
C81 C82 1.412(11) . ?
C81 H81A 0.9500 . ?
C82 C83 1.383(14) . ?
C82 H82A 0.9500 . ?
C83 C84 1.347(14) . ?
C83 H83A 0.9500 . ?
C84 C85 1.392(9) . ?
C84 H84A 0.9500 . ?
C85 H85A 0.9500 . ?
C90 C91 1.387(8) . ?
C90 C95 1.405(8) . ?
C91 C92 1.403(9) . ?
C91 H91A 0.9500 . ?
C92 C93 1.366(11) . ?
C92 H92A 0.9500 . ?
C93 C94 1.363(10) . ?
C93 H93A 0.9500 . ?
C94 C95 1.384(8) . ?
C94 H94A 0.9500 . ?
C95 H95A 0.9500 . ?
C1 Cl12 1.65(3) . ?
C1 Cl11 1.73(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1' Cl14 1.67(3) . ?
C1' Cl13 1.72(3) . ?
C1' H1'1 0.9900 . ?
C1' H1'2 0.9900 . ?
C2 C3 1.492(10) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 N3 1.090(8) . ?
