#------------------------------------------------------------------------------
#$Date: 2022-09-15 01:26:15 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277847 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/16/4061678.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_4061678
_publ_section_title
;
Exploring the Influence of Ligand Charge and Geometry on the Properties of
 New Coordinatively Unsaturated Cp*Ru(kappa2-P,N) Complexes
;
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050534e
_journal_year                    2005
_chemical_formula_moiety         'C27 H41 N P Ru, C24 B F20'
_chemical_formula_sum            'C51 H41 B F20 N P Ru'
_chemical_formula_weight         1190.70
_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                99.1898(9)
_cell_angle_beta                 94.1443(9)
_cell_angle_gamma                104.2073(9)
_cell_formula_units_Z            2
_cell_length_a                   12.0071(8)
_cell_length_b                   13.0736(9)
_cell_length_c                   16.2792(11)
_cell_measurement_temperature    193(2)
_cell_volume                     2428.8(3)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.628
_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               4061678
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
Ru Ru 0.054422(13) 0.333047(12) 0.273971(10) 0.02509(6) Uani 1 1 d . . .
P P 0.24362(5) 0.03055(4) 0.18976(4) 0.03064(12) Uani 1 1 d . . .
N N 0.31730(17) 0.21007(15) 0.06540(12) 0.0353(4) Uani 1 1 d . . .
C1 C 0.30029(18) 0.34969(17) 0.18071(14) 0.0326(5) Uani 1 1 d . . .
H1A H 0.3838 0.3856 0.1952 0.039 Uiso 1 1 calc R . .
H1B H 0.2657 0.3888 0.1429 0.039 Uiso 1 1 calc R . .
C2 C 0.28126(17) 0.23342(16) 0.14113(13) 0.0281(4) Uani 1 1 d . . .
C3 C 0.22371(19) 0.16533(17) 0.19103(13) 0.0305(4) Uani 1 1 d . . .
C3A C 0.19195(17) 0.23344(16) 0.26101(13) 0.0275(4) Uani 1 1 d . . .
C4 C 0.12332(18) 0.20903(17) 0.32624(13) 0.0305(4) Uani 1 1 d . . .
H4 H 0.0723 0.1350 0.3224 0.037 Uiso 1 1 calc R . .
C5 C 0.11728(19) 0.29241(19) 0.39177(14) 0.0341(5) Uani 1 1 d . . .
H5 H 0.0626 0.2760 0.4343 0.041 Uiso 1 1 calc R . .
C6 C 0.17278(19) 0.40018(18) 0.38997(15) 0.0367(5) Uani 1 1 d . . .
H6 H 0.1570 0.4587 0.4313 0.044 Uiso 1 1 calc R . .
C7 C 0.23238(19) 0.42643(18) 0.32154(15) 0.0349(5) Uani 1 1 d . . .
H7 H 0.2595 0.5030 0.3149 0.042 Uiso 1 1 calc R . .
C7A C 0.23999(17) 0.34343(16) 0.25768(14) 0.0295(4) Uani 1 1 d . . .
C10 C -0.10512(19) 0.25958(18) 0.18849(15) 0.0353(5) Uani 1 1 d . . .
C11 C -0.0341(2) 0.3434(2) 0.15490(15) 0.0415(6) Uani 1 1 d . . .
C12 C -0.0185(2) 0.44139(19) 0.21346(19) 0.0440(6) Uani 1 1 d . . .
C13 C -0.07970(19) 0.41738(19) 0.28264(16) 0.0388(5) Uani 1 1 d . . .
C14 C -0.13275(18) 0.30512(18) 0.26700(14) 0.0327(5) Uani 1 1 d . . .
C15 C -0.1503(3) 0.1451(2) 0.1458(2) 0.0618(8) Uani 1 1 d . . .
H15A H -0.1037 0.1297 0.1007 0.074 Uiso 1 1 calc R . .
H15B H -0.2310 0.1324 0.1222 0.074 Uiso 1 1 calc R . .
H15C H -0.1459 0.0980 0.1864 0.074 Uiso 1 1 calc R . .
C16 C 0.0103(3) 0.3328(4) 0.07113(19) 0.0753(11) Uani 1 1 d . . .
H16A H 0.0337 0.2657 0.0597 0.090 Uiso 1 1 calc R . .
H16B H 0.0770 0.3936 0.0712 0.090 Uiso 1 1 calc R . .
H16C H -0.0509 0.3322 0.0277 0.090 Uiso 1 1 calc R . .
C17 C 0.0461(3) 0.5518(3) 0.2031(3) 0.0795(12) Uani 1 1 d . . .
H17A H -0.0052 0.5828 0.1710 0.095 Uiso 1 1 calc R . .
H17B H 0.1131 0.5471 0.1732 0.095 Uiso 1 1 calc R . .
H17C H 0.0723 0.5974 0.2584 0.095 Uiso 1 1 calc R . .
C18 C -0.0921(3) 0.4958(3) 0.3575(2) 0.0633(9) Uani 1 1 d . . .
H18A H -0.0224 0.5558 0.3702 0.076 Uiso 1 1 calc R . .
H18B H -0.1025 0.4597 0.4058 0.076 Uiso 1 1 calc R . .
H18C H -0.1596 0.5228 0.3453 0.076 Uiso 1 1 calc R . .
C19 C -0.2119(2) 0.2435(2) 0.32053(19) 0.0522(7) Uani 1 1 d . . .
H19A H -0.2909 0.2489 0.3073 0.063 Uiso 1 1 calc R . .
H19B H -0.1855 0.2736 0.3798 0.063 Uiso 1 1 calc R . .
H19C H -0.2106 0.1679 0.3092 0.063 Uiso 1 1 calc R . .
C21 C 0.3426(2) 0.0460(2) 0.28727(16) 0.0399(5) Uani 1 1 d . . .
H21 H 0.3649 -0.0234 0.2836 0.048 Uiso 1 1 calc R . .
C22 C 0.3005(3) 0.0655(3) 0.37278(17) 0.0583(8) Uani 1 1 d . . .
H22A H 0.2298 0.0098 0.3747 0.070 Uiso 1 1 calc R . .
H22B H 0.2843 0.1361 0.3826 0.070 Uiso 1 1 calc R . .
H22C H 0.3603 0.0632 0.4162 0.070 Uiso 1 1 calc R . .
C23 C 0.4546(2) 0.1309(2) 0.28416(19) 0.0508(6) Uani 1 1 d . . .
H23A H 0.4824 0.1163 0.2295 0.061 Uiso 1 1 calc R . .
H23B H 0.5132 0.1286 0.3285 0.061 Uiso 1 1 calc R . .
H23C H 0.4399 0.2021 0.2925 0.061 Uiso 1 1 calc R . .
C24 C 0.1019(2) -0.05272(19) 0.20853(19) 0.0466(6) Uani 1 1 d . . .
H24 H 0.0747 -0.0162 0.2590 0.056 Uiso 1 1 calc R . .
C25 C 0.1141(3) -0.1618(2) 0.2221(3) 0.0756(11) Uani 1 1 d . . .
H25A H 0.1659 -0.1532 0.2735 0.091 Uiso 1 1 calc R . .
H25B H 0.1463 -0.1951 0.1743 0.091 Uiso 1 1 calc R . .
H25C H 0.0379 -0.2078 0.2272 0.091 Uiso 1 1 calc R . .
C26 C 0.0161(3) -0.0647(3) 0.1312(3) 0.0841(12) Uani 1 1 d . . .
H26A H 0.0066 0.0060 0.1248 0.101 Uiso 1 1 calc R . .
H26B H -0.0588 -0.1114 0.1380 0.101 Uiso 1 1 calc R . .
H26C H 0.0455 -0.0963 0.0814 0.101 Uiso 1 1 calc R . .
C27 C 0.4005(2) 0.2905(2) 0.03333(16) 0.0465(6) Uani 1 1 d . . .
H27A H 0.3811 0.3595 0.0451 0.056 Uiso 1 1 calc R . .
H27B H 0.3984 0.2683 -0.0273 0.056 Uiso 1 1 calc R . .
H27C H 0.4783 0.2978 0.0606 0.056 Uiso 1 1 calc R . .
C28 C 0.2793(3) 0.1045(2) 0.01228(15) 0.0458(6) Uani 1 1 d . . .
H28A H 0.2034 0.0669 0.0254 0.055 Uiso 1 1 calc R . .
H28B H 0.3352 0.0631 0.0223 0.055 Uiso 1 1 calc R . .
H28C H 0.2737 0.1123 -0.0466 0.055 Uiso 1 1 calc R . .
F32 F 0.46867(11) 0.06305(10) 0.61793(9) 0.0366(3) Uani 1 1 d . . .
F33 F 0.32882(14) -0.11503(11) 0.52822(10) 0.0517(4) Uani 1 1 d . . .
F34 F 0.09466(14) -0.14331(11) 0.51378(10) 0.0555(4) Uani 1 1 d . . .
F35 F 0.00666(11) 0.01633(13) 0.58899(9) 0.0475(4) Uani 1 1 d . . .
F36 F 0.14505(11) 0.20087(11) 0.66970(9) 0.0413(3) Uani 1 1 d . . .
F42 F 0.66832(10) 0.25585(10) 0.66904(8) 0.0347(3) Uani 1 1 d . . .
F43 F 0.76986(11) 0.33215(10) 0.54523(8) 0.0375(3) Uani 1 1 d . . .
F44 F 0.64980(13) 0.39963(13) 0.42568(9) 0.0506(4) Uani 1 1 d . . .
F45 F 0.42241(13) 0.39051(12) 0.43548(9) 0.0470(3) Uani 1 1 d . . .
F46 F 0.31992(10) 0.32415(10) 0.56420(8) 0.0354(3) Uani 1 1 d . . .
F52 F 0.37458(12) 0.04651(10) 0.78271(9) 0.0412(3) Uani 1 1 d . . .
F53 F 0.50243(14) 0.02249(13) 0.91240(9) 0.0514(4) Uani 1 1 d . . .
F54 F 0.69410(15) 0.18007(15) 0.98575(9) 0.0615(4) Uani 1 1 d . . .
F55 F 0.75104(13) 0.36592(14) 0.92440(9) 0.0547(4) Uani 1 1 d . . .
F56 F 0.62011(11) 0.39541(10) 0.79634(8) 0.0371(3) Uani 1 1 d . . .
F62 F 0.25620(12) 0.21731(11) 0.82576(8) 0.0408(3) Uani 1 1 d . . .
F63 F 0.17782(14) 0.36266(15) 0.92133(10) 0.0600(4) Uani 1 1 d . . .
F64 F 0.24218(16) 0.57361(14) 0.90491(10) 0.0634(5) Uani 1 1 d . . .
F65 F 0.38495(15) 0.63252(11) 0.78854(10) 0.0528(4) Uani 1 1 d . . .
F66 F 0.46451(11) 0.49071(10) 0.69381(8) 0.0360(3) Uani 1 1 d . . .
C31 C 0.31562(18) 0.14108(16) 0.65117(12) 0.0269(4) Uani 1 1 d . . .
C32 C 0.35416(18) 0.05635(16) 0.61085(13) 0.0298(4) Uani 1 1 d . . .
C33 C 0.2833(2) -0.03742(17) 0.56464(14) 0.0360(5) Uani 1 1 d . . .
C34 C 0.1658(2) -0.05127(18) 0.55713(14) 0.0385(5) Uani 1 1 d . . .
C35 C 0.12192(19) 0.02950(19) 0.59454(14) 0.0363(5) Uani 1 1 d . . .
C36 C 0.19665(19) 0.12419(17) 0.63880(13) 0.0312(4) Uani 1 1 d . . .
C41 C 0.48854(17) 0.28966(15) 0.62602(12) 0.0245(4) Uani 1 1 d . . .
C42 C 0.60201(17) 0.29069(15) 0.61457(12) 0.0258(4) Uani 1 1 d . . .
C43 C 0.65711(18) 0.32729(16) 0.54911(13) 0.0287(4) Uani 1 1 d . . .
C44 C 0.5973(2) 0.36182(17) 0.48870(13) 0.0329(5) Uani 1 1 d . . .
C45 C 0.48264(19) 0.35743(17) 0.49432(13) 0.0319(4) Uani 1 1 d . . .
C46 C 0.43163(17) 0.32260(16) 0.56134(13) 0.0270(4) Uani 1 1 d . . .
C51 C 0.49251(17) 0.22111(16) 0.77890(12) 0.0268(4) Uani 1 1 d . . .
C52 C 0.46811(19) 0.12898(17) 0.81360(13) 0.0305(4) Uani 1 1 d . . .
C53 C 0.5337(2) 0.1140(2) 0.88204(14) 0.0378(5) Uani 1 1 d . . .
C54 C 0.6292(2) 0.1927(2) 0.91937(14) 0.0415(6) Uani 1 1 d . . .
C55 C 0.6574(2) 0.2871(2) 0.88886(14) 0.0378(5) Uani 1 1 d . . .
C56 C 0.58849(19) 0.29902(17) 0.82143(13) 0.0310(4) Uani 1 1 d . . .
C61 C 0.36096(17) 0.34342(16) 0.75169(12) 0.0264(4) Uani 1 1 d . . .
C62 C 0.28880(19) 0.31941(18) 0.81265(13) 0.0327(5) Uani 1 1 d . . .
C63 C 0.2474(2) 0.3936(2) 0.86351(14) 0.0424(6) Uani 1 1 d . . .
C64 C 0.2798(2) 0.4998(2) 0.85540(15) 0.0444(6) Uani 1 1 d . . .
C65 C 0.3511(2) 0.52887(19) 0.79667(15) 0.0380(5) Uani 1 1 d . . .
C66 C 0.39086(18) 0.45213(17) 0.74712(13) 0.0300(4) Uani 1 1 d . . .
B B 0.41404(19) 0.24893(18) 0.70146(14) 0.0244(4) 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
Ru C12 2.162(2) . ?
Ru C13 2.164(2) . ?
Ru C14 2.178(2) . ?
Ru C11 2.182(2) . ?
Ru C10 2.194(2) . ?
Ru C6 2.197(2) . ?
Ru C7 2.199(2) . ?
Ru C5 2.201(2) . ?
Ru C7A 2.237(2) . ?
Ru C4 2.244(2) . ?
Ru C3A 2.342(2) . ?
P C3 1.833(2) . ?
P C24 1.857(2) . ?
P C21 1.866(2) . ?
N C2 1.350(3) . ?
N C27 1.453(3) . ?
N C28 1.454(3) . ?
C1 C7A 1.495(3) . ?
C1 C2 1.508(3) . ?
C2 C3 1.393(3) . ?
C3 C3A 1.463(3) . ?
C3A C4 1.419(3) . ?
C3A C7A 1.423(3) . ?
C4 C5 1.418(3) . ?
C5 C6 1.409(3) . ?
C6 C7 1.410(3) . ?
C7 C7A 1.403(3) . ?
C10 C14 1.419(3) . ?
C10 C11 1.424(3) . ?
C10 C15 1.495(3) . ?
C11 C12 1.433(4) . ?
C11 C16 1.498(4) . ?
C12 C13 1.423(4) . ?
C12 C17 1.503(3) . ?
C13 C14 1.422(3) . ?
C13 C18 1.503(4) . ?
C14 C19 1.510(3) . ?
C21 C22 1.520(4) . ?
C21 C23 1.529(4) . ?
C24 C25 1.518(4) . ?
C24 C26 1.529(5) . ?
F32 C32 1.351(2) . ?
F33 C33 1.344(3) . ?
F34 C34 1.346(3) . ?
F35 C35 1.347(3) . ?
F36 C36 1.353(3) . ?
F42 C42 1.354(2) . ?
F43 C43 1.346(2) . ?
F44 C44 1.341(2) . ?
F45 C45 1.347(2) . ?
F46 C46 1.350(2) . ?
F52 C52 1.352(3) . ?
F53 C53 1.346(3) . ?
F54 C54 1.342(3) . ?
F55 C55 1.345(3) . ?
F56 C56 1.360(2) . ?
F62 C62 1.352(3) . ?
F63 C63 1.348(3) . ?
F64 C64 1.343(3) . ?
F65 C65 1.347(3) . ?
F66 C66 1.349(2) . ?
C31 C36 1.385(3) . ?
C31 C32 1.391(3) . ?
C31 B 1.652(3) . ?
C32 C33 1.376(3) . ?
C33 C34 1.372(3) . ?
C34 C35 1.370(4) . ?
C35 C36 1.390(3) . ?
C41 C42 1.386(3) . ?
C41 C46 1.395(3) . ?
C41 B 1.651(3) . ?
C42 C43 1.383(3) . ?
C43 C44 1.373(3) . ?
C44 C45 1.374(3) . ?
C45 C46 1.375(3) . ?
C51 C52 1.387(3) . ?
C51 C56 1.389(3) . ?
C51 B 1.659(3) . ?
C52 C53 1.385(3) . ?
C53 C54 1.365(4) . ?
C54 C55 1.378(4) . ?
C55 C56 1.378(3) . ?
C61 C62 1.387(3) . ?
C61 C66 1.393(3) . ?
C61 B 1.655(3) . ?
C62 C63 1.384(3) . ?
C63 C64 1.377(4) . ?
C64 C65 1.366(4) . ?
C65 C66 1.385(3) . ?
