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#$Date: 2022-09-15 01:26:15 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277847 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/16/4061613.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_4061613
loop_
_publ_author_name
'Gagliardo, Marcella'
'Chase, Preston A.'
'Lutz, Martin'
'Spek, Anthony L.'
'Havenith, Remco W. A.'
'Hartl, Frantisek'
'van Klink, Gerard P. M.'
'van Koten, Gerard'
_publ_section_title
;
A Ruthenium(II) Complex Stabilized by a Highly
Fluorinated PCP Pincer Ligand
;
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050422n
_journal_year                    2005
_chemical_formula_moiety         'C50 H22 Cl F20 P3 Ru'
_chemical_formula_sum            'C50 H22 Cl F20 P3 Ru'
_chemical_formula_weight         1232.11
_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                101.9208(3)
_cell_angle_beta                 106.6401(3)
_cell_angle_gamma                112.0818(3)
_cell_formula_units_Z            2
_cell_length_a                   12.1513(1)
_cell_length_b                   14.5284(1)
_cell_length_c                   15.7986(1)
_cell_measurement_temperature    150(2)
_cell_volume                     2315.99(3)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.767
_cod_database_code               4061613
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 0.843219(13) 0.710641(10) 0.269463(9) 0.01505(4) Uani 1 1 d . . .
Cl1 Cl 0.68401(4) 0.75611(3) 0.30149(3) 0.02234(9) Uani 1 1 d . . .
P1 P 0.82773(4) 0.61581(4) 0.36851(3) 0.01746(9) Uani 1 1 d . . .
P2 P 0.88816(4) 0.85737(3) 0.22069(3) 0.01744(9) Uani 1 1 d . . .
P3 P 0.95901(4) 0.64537(3) 0.20448(3) 0.01596(9) Uani 1 1 d . . .
F1 F 0.85275(11) 0.48905(9) 0.49878(7) 0.0310(3) Uani 1 1 d . . .
F2 F 0.71803(11) 0.28301(9) 0.46316(8) 0.0323(3) Uani 1 1 d . . .
F3 F 0.55916(12) 0.14716(9) 0.28370(9) 0.0382(3) Uani 1 1 d . . .
F4 F 0.51932(12) 0.22542(10) 0.14086(8) 0.0397(3) Uani 1 1 d . . .
F5 F 0.63694(11) 0.43447(9) 0.17797(7) 0.0302(3) Uani 1 1 d . . .
F6 F 0.92109(12) 0.75061(10) 0.58838(8) 0.0383(3) Uani 1 1 d . . .
F7 F 0.77713(17) 0.76772(12) 0.67971(10) 0.0572(4) Uani 1 1 d . . .
F8 F 0.51402(18) 0.66715(16) 0.58956(14) 0.0766(5) Uani 1 1 d . . .
F9 F 0.39867(13) 0.54737(14) 0.40220(13) 0.0634(5) Uani 1 1 d . . .
F10 F 0.54348(11) 0.52445(10) 0.30827(9) 0.0351(3) Uani 1 1 d . . .
F11 F 1.18426(11) 1.01106(11) 0.27902(9) 0.0411(3) Uani 1 1 d . . .
F12 F 1.30850(14) 1.05065(15) 0.16737(13) 0.0681(5) Uani 1 1 d . . .
F13 F 1.18147(16) 0.95956(15) -0.02307(12) 0.0674(5) Uani 1 1 d . . .
F14 F 0.92228(15) 0.82937(12) -0.10141(9) 0.0488(4) Uani 1 1 d . . .
F15 F 0.79343(11) 0.78504(9) 0.00851(8) 0.0315(3) Uani 1 1 d . . .
F16 F 0.88237(11) 1.07006(8) 0.22737(8) 0.0295(2) Uani 1 1 d . . .
F17 F 0.67984(12) 1.10390(9) 0.15963(9) 0.0376(3) Uani 1 1 d . . .
F18 F 0.43786(12) 0.93677(11) 0.05653(10) 0.0421(3) Uani 1 1 d . . .
F19 F 0.40554(11) 0.73497(10) 0.02037(9) 0.0367(3) Uani 1 1 d . . .
F20 F 0.60740(10) 0.69922(8) 0.08514(8) 0.0277(2) Uani 1 1 d . . .
C1 C 0.99655(16) 0.81841(14) 0.39123(12) 0.0186(3) Uani 1 1 d . . .
C2 C 1.05465(17) 0.78774(14) 0.46329(12) 0.0203(4) Uani 1 1 d . . .
C3 C 1.16125(18) 0.86381(15) 0.54545(13) 0.0253(4) Uani 1 1 d . . .
H3 H 1.1984 0.8422 0.5942 0.030 Uiso 1 1 calc R . .
C4 C 1.21317(18) 0.97016(16) 0.55640(13) 0.0283(4) Uani 1 1 d . . .
H4 H 1.2885 1.0210 0.6109 0.034 Uiso 1 1 calc R . .
C5 C 1.15480(18) 1.00227(15) 0.48745(13) 0.0260(4) Uani 1 1 d . . .
H5 H 1.1895 1.0755 0.4955 0.031 Uiso 1 1 calc R . .
C6 C 1.04566(17) 0.92802(14) 0.40654(12) 0.0214(4) Uani 1 1 d . . .
C7 C 0.99645(17) 0.67135(14) 0.45073(12) 0.0210(4) Uani 1 1 d . . .
H7A H 1.0016 0.6618 0.5117 0.025 Uiso 1 1 calc R . .
H7B H 1.0418 0.6371 0.4242 0.025 Uiso 1 1 calc R . .
C8 C 0.75660(17) 0.47047(14) 0.33889(12) 0.0197(3) Uani 1 1 d . . .
C9 C 0.77348(18) 0.42595(15) 0.40830(12) 0.0220(4) Uani 1 1 d . . .
C10 C 0.70682(18) 0.31960(15) 0.39134(13) 0.0242(4) Uani 1 1 d . . .
C11 C 0.62282(18) 0.25095(15) 0.30054(14) 0.0263(4) Uani 1 1 d . . .
C12 C 0.60280(18) 0.29104(16) 0.22891(13) 0.0267(4) Uani 1 1 d . . .
C13 C 0.66722(18) 0.39915(15) 0.24905(13) 0.0233(4) Uani 1 1 d . . .
C14 C 0.73932(18) 0.63686(15) 0.44253(13) 0.0215(4) Uani 1 1 d . . .
C15 C 0.7937(2) 0.69882(15) 0.53774(14) 0.0267(4) Uani 1 1 d . . .
C16 C 0.7196(3) 0.70972(18) 0.58734(16) 0.0385(5) Uani 1 1 d . . .
C17 C 0.5873(3) 0.6592(2) 0.5419(2) 0.0475(6) Uani 1 1 d . . .
C18 C 0.5285(2) 0.5976(2) 0.44744(19) 0.0416(6) Uani 1 1 d . . .
C19 C 0.60476(19) 0.58729(16) 0.39979(15) 0.0290(4) Uani 1 1 d . . .
C20 C 0.97614(18) 0.96437(14) 0.33636(12) 0.0223(4) Uani 1 1 d . . .
H20A H 1.0394 1.0287 0.3323 0.027 Uiso 1 1 calc R . .
H20B H 0.9147 0.9823 0.3568 0.027 Uiso 1 1 calc R . .
C21 C 0.98241(18) 0.89449(14) 0.14872(13) 0.0223(4) Uani 1 1 d . . .
C22 C 1.11455(19) 0.96208(16) 0.18530(15) 0.0301(4) Uani 1 1 d . . .
C23 C 1.1814(2) 0.9842(2) 0.12867(18) 0.0425(6) Uani 1 1 d . . .
C24 C 1.1168(2) 0.9382(2) 0.03231(18) 0.0426(6) Uani 1 1 d . . .
C25 C 0.9860(2) 0.87237(18) -0.00733(15) 0.0348(5) Uani 1 1 d . . .
C26 C 0.92103(19) 0.85094(15) 0.05065(14) 0.0257(4) Uani 1 1 d . . .
C27 C 0.75277(17) 0.88310(14) 0.16367(12) 0.0190(3) Uani 1 1 d . . .
C28 C 0.76502(18) 0.98428(14) 0.17858(13) 0.0221(4) Uani 1 1 d . . .
C29 C 0.66157(19) 1.00386(15) 0.14391(14) 0.0254(4) Uani 1 1 d . . .
C30 C 0.53973(19) 0.91976(17) 0.09105(14) 0.0277(4) Uani 1 1 d . . .
C31 C 0.52361(18) 0.81752(15) 0.07265(13) 0.0254(4) Uani 1 1 d . . .
C32 C 0.62857(17) 0.80009(14) 0.10781(13) 0.0213(4) Uani 1 1 d . . .
C33 C 0.87249(17) 0.60931(13) 0.07705(12) 0.0194(3) Uani 1 1 d . . .
C34 C 0.73700(18) 0.56135(14) 0.04263(13) 0.0241(4) Uani 1 1 d . . .
H34 H 0.6959 0.5512 0.0852 0.029 Uiso 1 1 calc R . .
C35 C 0.6619(2) 0.52846(16) -0.05307(14) 0.0325(5) Uani 1 1 d . . .
H35 H 0.5700 0.4949 -0.0759 0.039 Uiso 1 1 calc R . .
C36 C 0.7216(2) 0.54478(18) -0.11485(14) 0.0370(5) Uani 1 1 d . . .
H36 H 0.6706 0.5220 -0.1804 0.044 Uiso 1 1 calc R . .
C37 C 0.8551(2) 0.59411(18) -0.08170(14) 0.0345(5) Uani 1 1 d . . .
H37 H 0.8954 0.6061 -0.1245 0.041 Uiso 1 1 calc R . .
C38 C 0.9311(2) 0.62638(15) 0.01379(13) 0.0260(4) Uani 1 1 d . . .
H38 H 1.0229 0.6601 0.0359 0.031 Uiso 1 1 calc R . .
C39 C 0.95700(17) 0.51847(13) 0.20997(12) 0.0184(3) Uani 1 1 d . . .
C40 C 1.05511(18) 0.51885(15) 0.28324(12) 0.0221(4) Uani 1 1 d . . .
H40 H 1.1240 0.5845 0.3291 0.027 Uiso 1 1 calc R . .
C41 C 1.0526(2) 0.42413(16) 0.28954(13) 0.0265(4) Uani 1 1 d . . .
H41 H 1.1196 0.4255 0.3397 0.032 Uiso 1 1 calc R . .
C42 C 0.9531(2) 0.32785(16) 0.22335(14) 0.0294(4) Uani 1 1 d . . .
H42 H 0.9503 0.2632 0.2289 0.035 Uiso 1 1 calc R . .
C43 C 0.85774(19) 0.32639(15) 0.14906(15) 0.0293(4) Uani 1 1 d . . .
H43 H 0.7904 0.2605 0.1025 0.035 Uiso 1 1 calc R . .
C44 C 0.85997(17) 0.42111(14) 0.14220(13) 0.0230(4) Uani 1 1 d . . .
H44 H 0.7944 0.4192 0.0906 0.028 Uiso 1 1 calc R . .
C45 C 1.13204(17) 0.71997(14) 0.23011(13) 0.0210(4) Uani 1 1 d . . .
C46 C 1.20880(19) 0.82035(16) 0.29838(15) 0.0328(5) Uani 1 1 d . . .
H46 H 1.1714 0.8534 0.3312 0.039 Uiso 1 1 calc R . .
C47 C 1.3411(2) 0.8732(2) 0.3192(2) 0.0521(7) Uani 1 1 d . . .
H47 H 1.3929 0.9429 0.3651 0.062 Uiso 1 1 calc R . .
C48 C 1.3972(2) 0.8250(2) 0.2738(2) 0.0525(7) Uani 1 1 d . . .
H48 H 1.4875 0.8613 0.2886 0.063 Uiso 1 1 calc R . .
C49 C 1.3220(2) 0.72406(18) 0.20668(17) 0.0383(5) Uani 1 1 d . . .
H49 H 1.3605 0.6906 0.1754 0.046 Uiso 1 1 calc R . .
C50 C 1.19100(19) 0.67190(16) 0.18511(14) 0.0274(4) Uani 1 1 d . . .
H50 H 1.1398 0.6023 0.1391 0.033 Uiso 1 1 calc R . .
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 C1 2.0330(17) . ?
Ru1 P1 2.2905(5) . ?
Ru1 P3 2.3154(4) . ?
Ru1 P2 2.3410(5) . ?
Ru1 Cl1 2.4121(4) . ?
P1 C7 1.8275(18) . ?
P1 C8 1.8474(18) . ?
P1 C14 1.8531(18) . ?
P2 C20 1.8322(18) . ?
P2 C27 1.8468(18) . ?
P2 C21 1.8520(18) . ?
P3 C33 1.8359(18) . ?
P3 C45 1.8377(18) . ?
P3 C39 1.8549(17) . ?
F1 C9 1.348(2) . ?
F2 C10 1.343(2) . ?
F3 C11 1.335(2) . ?
F4 C12 1.338(2) . ?
F5 C13 1.343(2) . ?
F6 C15 1.330(2) . ?
F7 C16 1.339(3) . ?
F8 C17 1.340(3) . ?
F9 C18 1.344(3) . ?
F10 C19 1.344(2) . ?
F11 C22 1.345(2) . ?
F12 C23 1.336(3) . ?
F13 C24 1.342(2) . ?
F14 C25 1.339(3) . ?
F15 C26 1.339(2) . ?
F16 C28 1.348(2) . ?
F17 C29 1.342(2) . ?
F18 C30 1.338(2) . ?
F19 C31 1.341(2) . ?
F20 C32 1.338(2) . ?
C1 C2 1.407(2) . ?
C1 C6 1.412(2) . ?
C2 C3 1.397(2) . ?
C2 C7 1.510(3) . ?
C3 C4 1.382(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.393(2) . ?
C5 H5 0.9500 . ?
C6 C20 1.504(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.388(2) . ?
C8 C13 1.390(3) . ?
C9 C10 1.371(3) . ?
C10 C11 1.378(3) . ?
C11 C12 1.378(3) . ?
C12 C13 1.381(3) . ?
C14 C19 1.389(3) . ?
C14 C15 1.391(3) . ?
C15 C16 1.382(3) . ?
C16 C17 1.368(4) . ?
C17 C18 1.377(4) . ?
C18 C19 1.380(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.387(3) . ?
C21 C26 1.391(3) . ?
C22 C23 1.380(3) . ?
C23 C24 1.372(4) . ?
C24 C25 1.369(3) . ?
C25 C26 1.381(3) . ?
C27 C28 1.382(2) . ?
C27 C32 1.393(2) . ?
C28 C29 1.378(3) . ?
C29 C30 1.376(3) . ?
C30 C31 1.378(3) . ?
C31 C32 1.376(3) . ?
C33 C38 1.394(3) . ?
C33 C34 1.400(3) . ?
C34 C35 1.389(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.381(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.379(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.390(3) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C44 1.391(2) . ?
C39 C40 1.401(2) . ?
C40 C41 1.390(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.383(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.383(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.393(3) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.383(3) . ?
C45 C50 1.403(3) . ?
C46 C47 1.396(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.379(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.381(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.378(3) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
