#------------------------------------------------------------------------------
#$Date: 2022-09-15 14:08:19 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277870 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/08/7100811.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_7100811
loop_
_publ_author_name
'Garry S. Hanan'
'Sebastiano Campagna'
'Frederique Loiseau'
'Matthew I. J. Polson'
_publ_section_title
;
Bridging ligand planarity as a route to long-lived, near infrared emitting
dinuclear ruthenium complexes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b515493f
_journal_year                    2006
_chemical_formula_moiety         'C58 H40 N14 Ru2, 4(F6 P), 6(C2 H3 N)'
_chemical_formula_sum            'C70 H58 F24 N20 P4 Ru2'
_chemical_formula_weight         1961.38
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                74.793(3)
_cell_angle_beta                 86.903(4)
_cell_angle_gamma                79.343(4)
_cell_formula_units_Z            1
_cell_length_a                   8.8411(5)
_cell_length_b                   11.7123(6)
_cell_length_c                   20.3847(10)
_cell_measurement_temperature    220(2)
_cell_volume                     2001.75(18)
_diffrn_ambient_temperature      220(2)
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_meas      ?
_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.

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (72 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               7100811
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 0.10328(3) 0.42697(2) 0.267499(11) 0.03261(12) Uani 1 1 d . . .
N1 N 0.0663(4) 0.2516(3) 0.30513(15) 0.0390(7) Uani 1 1 d . . .
C2 C 0.0211(5) 0.1816(3) 0.2704(2) 0.0484(9) Uani 1 1 d . . .
H2 H 0.0045 0.2120 0.2234 0.058 Uiso 1 1 calc R . .
C3 C -0.0021(6) 0.0663(4) 0.3012(3) 0.0604(12) Uani 1 1 d . . .
H3 H -0.0366 0.0197 0.2759 0.073 Uiso 1 1 calc R . .
C4 C 0.0263(6) 0.0206(4) 0.3699(3) 0.0663(13) Uani 1 1 d . . .
H4 H 0.0135 -0.0583 0.3917 0.080 Uiso 1 1 calc R . .
C5 C 0.0734(5) 0.0912(4) 0.4061(2) 0.0583(12) Uani 1 1 d . . .
H5 H 0.0932 0.0603 0.4529 0.070 Uiso 1 1 calc R . .
C6 C 0.0920(5) 0.2073(3) 0.37428(19) 0.0460(9) Uani 1 1 d . . .
C7 C 0.1321(4) 0.2921(4) 0.40853(19) 0.0460(9) Uani 1 1 d . . .
N8 N 0.1426(4) 0.3995(3) 0.36653(15) 0.0412(7) Uani 1 1 d . . .
C9 C 0.1793(5) 0.4902(4) 0.38852(19) 0.0465(9) Uani 1 1 d . . .
C10 C 0.2083(6) 0.4717(5) 0.4571(2) 0.0632(13) Uani 1 1 d . . .
H10 H 0.2358 0.5334 0.4732 0.076 Uiso 1 1 calc R . .
C11 C 0.1968(6) 0.3633(5) 0.5011(2) 0.0689(14) Uani 1 1 d . . .
H11 H 0.2142 0.3512 0.5478 0.083 Uiso 1 1 calc R . .
C12 C 0.1599(5) 0.2719(5) 0.4779(2) 0.0614(12) Uani 1 1 d . . .
H12 H 0.1535 0.1970 0.5081 0.074 Uiso 1 1 calc R . .
C13 C 0.1839(5) 0.5993(4) 0.3339(2) 0.0462(9) Uani 1 1 d . . .
N14 N 0.1467(4) 0.5940(3) 0.27047(16) 0.0389(7) Uani 1 1 d . . .
C15 C 0.1402(5) 0.6923(3) 0.2194(2) 0.0467(9) Uani 1 1 d . . .
H15 H 0.1102 0.6896 0.1764 0.056 Uiso 1 1 calc R . .
C16 C 0.1761(6) 0.7994(4) 0.2268(3) 0.0604(12) Uani 1 1 d . . .
H16 H 0.1708 0.8673 0.1896 0.072 Uiso 1 1 calc R . .
C17 C 0.2196(6) 0.8033(4) 0.2900(3) 0.0650(13) Uani 1 1 d . . .
H17 H 0.2478 0.8734 0.2960 0.078 Uiso 1 1 calc R . .
C18 C 0.2214(5) 0.7040(4) 0.3441(3) 0.0591(12) Uani 1 1 d . . .
H18 H 0.2477 0.7067 0.3877 0.071 Uiso 1 1 calc R . .
N19 N -0.1292(4) 0.4992(2) 0.26096(15) 0.0357(6) Uani 1 1 d . . .
C20 C -0.2262(5) 0.5229(3) 0.31078(19) 0.0442(9) Uani 1 1 d . . .
H20 H -0.1900 0.4988 0.3557 0.053 Uiso 1 1 calc R . .
C21 C -0.3757(5) 0.5808(4) 0.2988(2) 0.0541(10) Uani 1 1 d . . .
H21 H -0.4392 0.5983 0.3346 0.065 Uiso 1 1 calc R . .
C22 C -0.4323(5) 0.6133(4) 0.2325(2) 0.0558(11) Uani 1 1 d . . .
H22 H -0.5348 0.6520 0.2233 0.067 Uiso 1 1 calc R . .
C23 C -0.3358(5) 0.5880(3) 0.1807(2) 0.0511(10) Uani 1 1 d . . .
H23 H -0.3716 0.6096 0.1358 0.061 Uiso 1 1 calc R . .
C24 C -0.1862(4) 0.5307(3) 0.19566(17) 0.0360(8) Uani 1 1 d . . .
C25 C -0.0745(4) 0.5020(3) 0.14389(16) 0.0344(7) Uani 1 1 d . . .
N26 N 0.0671(4) 0.4533(2) 0.16957(14) 0.0345(6) Uani 1 1 d . . .
C27 C 0.1848(4) 0.4224(3) 0.12865(17) 0.0356(7) Uani 1 1 d . . .
C28 C 0.1595(4) 0.4385(3) 0.06168(15) 0.0307(7) Uani 1 1 d . . .
H28 H 0.2393 0.4153 0.0329 0.037 Uiso 1 1 calc R . .
C29 C 0.0145(4) 0.4896(3) 0.03669(16) 0.0327(7) Uani 1 1 d . . .
N30 N -0.1046(4) 0.5218(3) 0.07723(15) 0.0422(7) Uani 1 1 d . . .
C31 C 0.3309(4) 0.3739(3) 0.16515(16) 0.0361(7) Uani 1 1 d . . .
N32 N 0.3227(4) 0.3674(2) 0.23331(14) 0.0361(6) Uani 1 1 d . . .
C33 C 0.4532(4) 0.3248(3) 0.26937(18) 0.0404(8) Uani 1 1 d . . .
H33 H 0.4494 0.3206 0.3161 0.048 Uiso 1 1 calc R . .
C34 C 0.5931(5) 0.2868(4) 0.2408(2) 0.0491(10) Uani 1 1 d . . .
H34 H 0.6819 0.2572 0.2677 0.059 Uiso 1 1 calc R . .
C35 C 0.5998(5) 0.2932(4) 0.1719(2) 0.0516(10) Uani 1 1 d . . .
H35 H 0.6931 0.2677 0.1513 0.062 Uiso 1 1 calc R . .
C36 C 0.4672(5) 0.3375(3) 0.13405(19) 0.0467(9) Uani 1 1 d . . .
H36 H 0.4696 0.3430 0.0872 0.056 Uiso 1 1 calc R . .
P1 P 0.65523(14) 0.24838(10) 0.46299(6) 0.0532(3) Uani 1 1 d D . .
F1 F 0.705(4) 0.1076(12) 0.4773(10) 0.124(5) Uani 0.50 1 d PD . .
F1A F 0.504(2) 0.207(4) 0.4480(11) 0.089(6) Uani 0.50 1 d PD . .
F2 F 0.501(2) 0.239(4) 0.4324(11) 0.089(6) Uani 0.50 1 d PD . .
F2A F 0.5584(14) 0.3808(7) 0.4237(5) 0.097(2) Uani 0.50 1 d PD . .
F3 F 0.6221(15) 0.3873(7) 0.4511(5) 0.097(2) Uani 0.50 1 d PD . .
F3A F 0.7962(12) 0.3110(10) 0.4705(5) 0.101(3) Uani 0.50 1 d PD . .
F4 F 0.8224(12) 0.2397(10) 0.4978(5) 0.101(3) Uani 0.50 1 d PD . .
F4A F 0.730(4) 0.1132(13) 0.4950(10) 0.124(5) Uani 0.50 1 d PD . .
F5 F 0.5817(4) 0.2525(4) 0.53495(15) 0.1013(12) Uani 1 1 d D . .
F6 F 0.7283(4) 0.2475(3) 0.38993(14) 0.0780(8) Uani 1 1 d D . .
P2 P 0.33892(15) 0.75114(11) 0.03721(6) 0.0584(3) Uani 1 1 d D . .
F7 F 0.3434(4) 0.6383(3) 0.10072(15) 0.0787(8) Uani 1 1 d D . .
F8 F 0.1678(4) 0.7982(5) 0.0534(2) 0.143(2) Uani 1 1 d D . .
F9 F 0.3415(6) 0.8613(4) -0.0253(2) 0.1400(18) Uani 1 1 d D . .
F10 F 0.5171(4) 0.7047(4) 0.02303(17) 0.0953(11) Uani 1 1 d D . .
F11 F 0.2883(4) 0.6815(4) -0.01172(17) 0.0969(11) Uani 1 1 d D . .
F12 F 0.3938(6) 0.8184(3) 0.08783(19) 0.1151(14) Uani 1 1 d D . .
N100 N 0.7625(15) 0.8277(10) 0.3301(8) 0.220(7) Uani 1 1 d D . .
C101 C 0.6709(17) 0.8983(11) 0.3510(4) 0.168(8) Uani 1 1 d D . .
C102 C 0.5396(15) 0.9908(9) 0.3707(5) 0.162(5) Uani 1 1 d D . .
H10A H 0.5818 1.0569 0.3784 0.243 Uiso 1 1 calc R . .
H10B H 0.4893 0.9522 0.4119 0.243 Uiso 1 1 calc R . .
H10C H 0.4653 1.0212 0.3341 0.243 Uiso 1 1 calc R . .
N110 N 0.4018(16) 1.0341(14) 0.2116(9) 0.222(7) Uani 1 1 d D . .
C111 C 0.511(2) 0.9923(11) 0.1854(6) 0.185(9) Uani 1 1 d D . .
C112 C 0.6612(15) 0.9371(10) 0.1575(6) 0.160(5) Uani 1 1 d D . .
H11A H 0.7183 1.0001 0.1354 0.240 Uiso 1 1 calc R . .
H11B H 0.6398 0.8952 0.1248 0.240 Uiso 1 1 calc R . .
H11C H 0.7216 0.8808 0.1945 0.240 Uiso 1 1 calc R . .
N120 N -0.0128(9) 0.1263(9) 0.1270(4) 0.152(3) Uani 1 1 d D . .
C121 C 0.0701(9) 0.1296(7) 0.0823(4) 0.099(2) Uani 1 1 d D . .
C122 C 0.1763(9) 0.1302(6) 0.0249(4) 0.113(3) Uani 1 1 d D . .
H12A H 0.1220 0.1249 -0.0140 0.169 Uiso 1 1 calc R . .
H12B H 0.2597 0.0620 0.0370 0.169 Uiso 1 1 calc R . .
H12C H 0.2179 0.2041 0.0135 0.169 Uiso 1 1 calc R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 N26 . . 1.973(3) y
Ru1 N8 . . 1.998(3) y
Ru1 N19 . . 2.070(3) y
Ru1 N1 . . 2.076(3) y
Ru1 N14 . . 2.079(3) y
Ru1 N32 . . 2.084(3) y
N1 C2 . . 1.337(5) y
N1 C6 . . 1.384(5) y
C2 C3 . . 1.379(6) y
C2 H2 . . 0.94 ?
C3 C4 . . 1.381(7) y
C3 H3 . . 0.94 ?
C4 C5 . . 1.372(7) y
C4 H4 . . 0.94 ?
C5 C6 . . 1.381(6) y
C5 H5 . . 0.94 ?
C6 C7 . . 1.456(6) y
C7 N8 . . 1.340(5) y
C7 C12 . . 1.398(5) y
N8 C9 . . 1.351(5) y
C9 C10 . . 1.388(6) y
C9 C13 . . 1.464(6) y
C10 C11 . . 1.367(8) y
C10 H10 . . 0.94 ?
C11 C12 . . 1.375(7) y
C11 H11 . . 0.94 ?
C12 H12 . . 0.94 ?
C13 N14 . . 1.370(5) y
C13 C18 . . 1.397(6) y
N14 C15 . . 1.329(5) y
C15 C16 . . 1.396(6) y
C15 H15 . . 0.94 ?
C16 C17 . . 1.377(7) y
C16 H16 . . 0.94 ?
C17 C18 . . 1.375(7) y
C17 H17 . . 0.94 ?
C18 H18 . . 0.94 ?
N19 C20 . . 1.345(5) y
N19 C24 . . 1.381(4) y
C20 C21 . . 1.373(6) y
C20 H20 . . 0.94 ?
C21 C22 . . 1.397(6) y
C21 H21 . . 0.94 ?
C22 C23 . . 1.380(6) y
C22 H22 . . 0.94 ?
C23 C24 . . 1.379(5) y
C23 H23 . . 0.94 ?
C24 C25 . . 1.467(5) y
C25 N26 . . 1.347(4) y
C25 N30 . . 1.350(4) y
N26 C27 . . 1.354(5) y
C27 C28 . . 1.353(4) y
C27 C31 . . 1.469(5) y
C28 C29 . . 1.374(5) y
C28 H28 . . 0.94 ?
C29 N30 . . 1.363(5) y
C29 C29 . 2_565 1.480(6) y
C31 N32 . . 1.370(4) y
C31 C36 . . 1.380(5) y
N32 C33 . . 1.344(4) y
C33 C34 . . 1.387(6) y
C33 H33 . . 0.94 ?
C34 C35 . . 1.385(6) y
C34 H34 . . 0.94 ?
C35 C36 . . 1.379(6) y
C35 H35 . . 0.94 ?
C36 H36 . . 0.94 ?
P1 F3 . . 1.555(8) y
P1 F2 . . 1.564(12) y
P1 F1a . . 1.575(12) y
P1 F4a . . 1.576(11) y
P1 F1 . . 1.578(12) y
P1 F5 . . 1.581(3) y
P1 F3a . . 1.592(9) y
P1 F6 . . 1.593(3) y
P1 F2a . . 1.647(8) y
P1 F4 . . 1.649(9) y
F2a F3 . . 0.842(12) y
F3 F3a . . 1.642(16) y
F3a F4 . . 0.870(14) y
P2 F8 . . 1.560(4) y
P2 F9 . . 1.561(3) y
P2 F11 . . 1.572(3) y
P2 F7 . . 1.585(3) y
P2 F12 . . 1.595(4) y
P2 F10 . . 1.605(4) y
N100 C101 . . 1.192(14) y
C101 C102 . . 1.547(14) y
C102 H10a . . 0.97 ?
C102 H10b . . 0.97 ?
C102 H10c . . 0.97 ?
N110 C111 . . 1.167(16) y
C111 C112 . . 1.517(15) y
C112 H11a . . 0.97 ?
C112 H11b . . 0.97 ?
C112 H11c . . 0.97 ?
N120 C121 . . 1.135(9) y
C121 C122 . . 1.46(1) y
C122 H12a . . 0.97 ?
C122 H12b . . 0.97 ?
C122 H12c . . 0.97 ?
