#------------------------------------------------------------------------------
#$Date: 2022-09-15 01:26:15 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277847 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/25/4062517.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_4062517
loop_
_publ_author_name
'Gibson, Dorothy H.'
'Pariya, Chandi'
'Mashuta, Mark S.'
_publ_section_title
;
Synthesis and Characterization of Ruthenium(II) Hydrido and Hydroxo Complexes 
Bearing the 2,6-Bis(di-tert-butylphosphinomethyl)pyridine Ligand
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              2510
_journal_page_last               2513
_journal_paper_doi               10.1021/om030659o
_journal_volume                  23
_journal_year                    2004
_chemical_formula_moiety         'C25 H44 N O3 P2 Ru, F6 P'
_chemical_formula_sum            'C25 H44 F6 N O3 P3 Ru'
_chemical_formula_weight         714.59
_chemical_name_common            'Ru(PNP)(CO)2OH PF6'
_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                106.4370(10)
_cell_angle_beta                 104.9990(10)
_cell_angle_gamma                92.1730(10)
_cell_formula_units_Z            2
_cell_length_a                   8.2883(6)
_cell_length_b                   12.7436(10)
_cell_length_c                   15.7252(12)
_cell_measurement_temperature    100(2)
_cell_volume                     1527.7(2)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.553
_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               4062517
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 0.99251(3) 0.700411(19) 0.704922(16) 0.01541(8) Uani 1 1 d . . .
P1 P 1.13621(9) 0.60368(6) 0.80780(5) 0.01442(15) Uani 1 1 d . . .
P2 P 0.84256(10) 0.83312(6) 0.64465(5) 0.01533(16) Uani 1 1 d . . .
O1 O 1.1257(3) 0.6019(2) 0.54161(17) 0.0310(6) Uani 1 1 d . . .
O2 O 0.6850(4) 0.5300(2) 0.6261(2) 0.0423(7) Uani 1 1 d . . .
O3 O 1.1954(2) 0.80959(15) 0.76814(14) 0.0138(4) Uani 1 1 d . . .
H3O H 1.1869 0.8627 0.7462 0.021 Uiso 1 1 calc R . .
N1 N 0.9147(3) 0.7839(2) 0.82238(17) 0.0159(5) Uani 1 1 d . . .
C1 C 1.0741(4) 0.6372(2) 0.6030(2) 0.0202(6) Uani 1 1 d . . .
C2 C 0.7975(4) 0.5993(3) 0.6584(2) 0.0200(6) Uani 1 1 d . . .
C3 C 1.1473(4) 0.7146(2) 0.9143(2) 0.0189(6) Uani 1 1 d . . .
H3A H 1.158 0.6825 0.9656 0.023 Uiso 1 1 calc R . .
H3B H 1.2494 0.7669 0.9296 0.023 Uiso 1 1 calc R . .
C4 C 0.9962(4) 0.7767(2) 0.9068(2) 0.0175(6) Uani 1 1 d . . .
C5 C 0.9468(4) 0.8297(3) 0.9840(2) 0.0220(6) Uani 1 1 d . . .
H5 H 1.0022 0.8218 1.0424 0.026 Uiso 1 1 calc R . .
C6 C 0.8166(4) 0.8941(3) 0.9758(2) 0.0234(7) Uani 1 1 d . . .
H6 H 0.7810 0.9301 1.0283 0.028 Uiso 1 1 calc R . .
C7 C 0.7390(4) 0.9055(2) 0.8905(2) 0.0200(6) Uani 1 1 d . . .
H7 H 0.6523 0.9518 0.8841 0.024 Uiso 1 1 calc R . .
C8 C 0.7888(4) 0.8489(2) 0.8146(2) 0.0160(6) Uani 1 1 d . . .
C9 C 0.7031(4) 0.8554(3) 0.7199(2) 0.0191(6) Uani 1 1 d . . .
H9A H 0.6638 0.9288 0.7255 0.023 Uiso 1 1 calc R . .
H9B H 0.6032 0.7993 0.6914 0.023 Uiso 1 1 calc R . .
C10 C 1.0186(4) 0.4802(3) 0.8163(2) 0.0225(7) Uani 1 1 d . . .
C11 C 0.8611(4) 0.5186(3) 0.8439(2) 0.0238(7) Uani 1 1 d . . .
H11A H 0.7998 0.5559 0.8011 0.036 Uiso 1 1 calc R . .
H11B H 0.8945 0.5697 0.9069 0.036 Uiso 1 1 calc R . .
H11C H 0.7885 0.4547 0.8414 0.036 Uiso 1 1 calc R . .
C12 C 1.1187(5) 0.4328(3) 0.8916(3) 0.0375(9) Uani 1 1 d . . .
H12A H 1.1560 0.4914 0.9508 0.056 Uiso 1 1 calc R . .
H12B H 1.2170 0.4030 0.8743 0.056 Uiso 1 1 calc R . .
H12C H 1.0467 0.3739 0.8973 0.056 Uiso 1 1 calc R . .
C13 C 0.9663(5) 0.3886(3) 0.7233(3) 0.0365(9) Uani 1 1 d . . .
H13A H 0.8850 0.3322 0.7255 0.055 Uiso 1 1 calc R . .
H13B H 1.0658 0.3552 0.7111 0.055 Uiso 1 1 calc R . .
H13C H 0.9148 0.4199 0.6740 0.055 Uiso 1 1 calc R . .
C14 C 1.3599(4) 0.5806(3) 0.8123(2) 0.0212(6) Uani 1 1 d . . .
C15 C 1.4640(5) 0.5858(4) 0.9095(2) 0.0363(9) Uani 1 1 d . . .
H15A H 1.4147 0.5289 0.9293 0.054 Uiso 1 1 calc R . .
H15B H 1.4642 0.6585 0.9524 0.054 Uiso 1 1 calc R . .
H15C H 1.5797 0.5733 0.9090 0.054 Uiso 1 1 calc R . .
C16 C 1.3614(4) 0.4698(3) 0.7422(2) 0.0227(7) Uani 1 1 d . . .
H16A H 1.4751 0.4631 0.7354 0.034 Uiso 1 1 calc R . .
H16B H 1.2830 0.4653 0.6824 0.034 Uiso 1 1 calc R . .
H16C H 1.3269 0.4099 0.7639 0.034 Uiso 1 1 calc R . .
C17 C 1.4444(4) 0.6697(3) 0.7843(3) 0.0337(8) Uani 1 1 d . . .
H17A H 1.5615 0.6571 0.7877 0.051 Uiso 1 1 calc R . .
H17B H 1.4416 0.7424 0.8264 0.051 Uiso 1 1 calc R . .
H17C H 1.3840 0.6664 0.7210 0.051 Uiso 1 1 calc R . .
C18 C 0.6949(4) 0.7915(3) 0.5244(2) 0.0237(7) Uani 1 1 d . . .
C19 C 0.7942(5) 0.7977(3) 0.4556(2) 0.0285(7) Uani 1 1 d . . .
H19A H 0.8882 0.7536 0.4633 0.043 Uiso 1 1 calc R . .
H19B H 0.8378 0.8745 0.4673 0.043 Uiso 1 1 calc R . .
H19C H 0.7200 0.7688 0.3925 0.043 Uiso 1 1 calc R . .
C20 C 0.6145(5) 0.6731(3) 0.4975(2) 0.0324(8) Uani 1 1 d . . .
H20A H 0.5347 0.6536 0.4358 0.049 Uiso 1 1 calc R . .
H20B H 0.5548 0.6659 0.5422 0.049 Uiso 1 1 calc R . .
H20C H 0.7021 0.6236 0.4973 0.049 Uiso 1 1 calc R . .
C21 C 0.5526(5) 0.8657(4) 0.5169(3) 0.0400(10) Uani 1 1 d . . .
H21A H 0.4818 0.8448 0.4529 0.060 Uiso 1 1 calc R . .
H21B H 0.6014 0.9428 0.5359 0.060 Uiso 1 1 calc R . .
H21C H 0.4842 0.8566 0.5573 0.060 Uiso 1 1 calc R . .
C22 C 0.9724(5) 0.9690(3) 0.6714(2) 0.0252(7) Uani 1 1 d . . .
C23 C 1.0329(5) 1.0187(3) 0.7773(2) 0.0273(7) Uani 1 1 d . . .
H23A H 1.1117 1.0853 0.7937 0.041 Uiso 1 1 calc R . .
H23B H 1.0895 0.9648 0.8044 0.041 Uiso 1 1 calc R . .
H23C H 0.9361 1.0376 0.8010 0.041 Uiso 1 1 calc R . .
C24 C 0.8764(6) 1.0539(3) 0.6343(3) 0.0385(10) Uani 1 1 d . . .
H24A H 0.9475 1.1249 0.6580 0.058 Uiso 1 1 calc R . .
H24B H 0.7739 1.0621 0.6545 0.058 Uiso 1 1 calc R . .
H24C H 0.8463 1.0293 0.5667 0.058 Uiso 1 1 calc R . .
C25 C 1.1262(5) 0.9474(3) 0.6336(3) 0.0353(9) Uani 1 1 d . . .
H25A H 1.0882 0.9184 0.5660 0.053 Uiso 1 1 calc R . .
H25B H 1.1875 0.8935 0.6586 0.053 Uiso 1 1 calc R . .
H25C H 1.2006 1.0164 0.6521 0.053 Uiso 1 1 calc R . .
P3 P 0.55567(11) 0.20395(7) 0.81373(6) 0.02546(19) Uani 1 1 d . . .
F1 F 0.5800(3) 0.25289(18) 0.73419(14) 0.0336(5) Uani 1 1 d . . .
F2 F 0.5341(4) 0.1554(2) 0.89372(18) 0.0506(7) Uani 1 1 d . . .
F3 F 0.3598(3) 0.21575(16) 0.78512(15) 0.0310(5) Uani 1 1 d . . .
F4 F 0.7534(3) 0.1929(2) 0.84191(17) 0.0519(7) Uani 1 1 d . . .
F5 F 0.5212(3) 0.08260(18) 0.74245(18) 0.0501(7) Uani 1 1 d . . .
F6 F 0.5933(3) 0.32545(16) 0.88435(14) 0.0329(5) 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 C2 1.873(3) . yes
Ru1 C1 1.884(3) . yes
Ru1 O3 1.9818(19) . yes
Ru1 N1 2.125(2) . yes
Ru1 P2 2.4000(8) . yes
Ru1 P1 2.4079(8) . yes
P1 C3 1.839(3) . no
P1 C14 1.874(3) . no
P1 C10 1.875(3) . no
P2 C9 1.834(3) . no
P2 C22 1.883(3) . no
P2 C18 1.882(3) . no
O1 C1 1.140(4) . yes
O2 C2 1.160(4) . yes
O3 H3O 0.84 . no
N1 C4 1.356(4) . no
N1 C8 1.359(4) . no
C3 C4 1.503(4) . no
C3 H3A 0.99 . no
C3 H3B 0.99 . no
C4 C5 1.382(4) . no
C5 C6 1.382(4) . no
C5 H5 0.95 . no
C6 C7 1.380(4) . no
C6 H6 0.95 . no
C7 C8 1.381(4) . no
C7 H7 0.95 . no
C8 C9 1.501(4) . no
C9 H9A 0.99 . no
C9 H9B 0.99 . no
C10 C11 1.534(4) . no
C10 C13 1.535(5) . no
C10 C12 1.546(5) . no
C11 H11A 0.98 . no
C11 H11B 0.98 . no
C11 H11C 0.98 . no
C12 H12A 0.98 . no
C12 H12B 0.98 . no
C12 H12C 0.98 . no
C13 H13A 0.98 . no
C13 H13B 0.98 . no
C13 H13C 0.98 . no
C14 C16 1.529(4) . no
C14 C15 1.529(5) . no
C14 C17 1.535(5) . no
C15 H15A 0.98 . no
C15 H15B 0.98 . no
C15 H15C 0.98 . no
C16 H16A 0.98 . no
C16 H16B 0.98 . no
C16 H16C 0.98 . no
C17 H17A 0.98 . no
C17 H17B 0.98 . no
C17 H17C 0.98 . no
C18 C20 1.522(5) . no
C18 C19 1.535(5) . no
C18 C21 1.541(5) . no
C19 H19A 0.98 . no
C19 H19B 0.98 . no
C19 H19C 0.98 . no
C20 H20A 0.98 . no
C20 H20B 0.98 . no
C20 H20C 0.98 . no
C21 H21A 0.98 . no
C21 H21B 0.98 . no
C21 H21C 0.98 . no
C22 C24 1.525(5) . no
C22 C23 1.539(4) . no
C22 C25 1.544(5) . no
C23 H23A 0.98 . no
C23 H23B 0.98 . no
C23 H23C 0.98 . no
C24 H24A 0.98 . no
C24 H24B 0.98 . no
C24 H24C 0.98 . no
C25 H25A 0.98 . no
C25 H25B 0.98 . no
C25 H25C 0.98 . no
P3 F3 1.593(2) . no
P3 F6 1.593(2) . no
P3 F2 1.595(3) . no
P3 F5 1.597(2) . no
P3 F1 1.599(2) . no
P3 F4 1.606(2) . no
