#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/16/4061677.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_4061677
_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_sum            'C36.5 H62 B F4 N2 P Ru'
_chemical_formula_weight         747.73
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 109.0480(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.564(2)
_cell_length_b                   17.2402(16)
_cell_length_c                   20.0660(18)
_cell_measurement_temperature    193(2)
_cell_volume                     7378.3(12)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.346
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C36.50 H62 B F4 N2 P Ru'
_cod_database_code               4061677
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Ru Ru 0.215735(9) 0.580149(11) -0.229882(10) 0.02750(9) Uani 1 1 d . . .
P P 0.14824(3) 0.62144(4) -0.33911(3) 0.02946(15) Uani 1 1 d . . .
N1 N 0.28807(9) 0.64132(14) -0.26866(10) 0.0341(5) Uani 1 1 d . . .
N2 N 0.20975(10) 0.68514(13) -0.18399(11) 0.0340(5) Uani 1 1 d . . .
C1 C 0.29325(13) 0.75547(16) -0.35177(15) 0.0415(6) Uani 1 1 d . . .
H1A H 0.3114 0.7948 -0.3147 0.050 Uiso 1 1 calc R . .
H1B H 0.3270 0.7328 -0.3670 0.050 Uiso 1 1 calc R . .
C2 C 0.25797(12) 0.69352(15) -0.32656(13) 0.0332(6) Uani 1 1 d . . .
C3 C 0.19723(12) 0.69153(15) -0.36478(13) 0.0329(6) Uani 1 1 d . . .
C3A C 0.18494(14) 0.75236(16) -0.42017(13) 0.0386(6) Uani 1 1 d . . .
C4 C 0.13112(15) 0.77580(18) -0.47241(15) 0.0467(7) Uani 1 1 d . . .
H4 H 0.0919 0.7518 -0.4778 0.056 Uiso 1 1 calc R . .
C5 C 0.13585(19) 0.8353(2) -0.51670(17) 0.0600(9) Uani 1 1 d . . .
H5 H 0.0992 0.8517 -0.5530 0.072 Uiso 1 1 calc R . .
C6 C 0.19275(18) 0.87208(19) -0.50987(16) 0.0547(9) Uani 1 1 d . . .
H6 H 0.1946 0.9126 -0.5412 0.066 Uiso 1 1 calc R . .
C7 C 0.24599(17) 0.84872(17) -0.45718(16) 0.0501(8) Uani 1 1 d . . .
H7 H 0.2850 0.8734 -0.4516 0.060 Uiso 1 1 calc R . .
C7A C 0.24245(14) 0.78916(16) -0.41243(14) 0.0385(6) Uani 1 1 d . . .
C8 C 0.21048(15) 0.73436(16) -0.14554(14) 0.0410(6) Uani 1 1 d . . .
C9 C 0.2126(2) 0.79575(19) -0.09560(18) 0.0618(10) Uani 1 1 d . . .
H9A H 0.1963 0.7769 -0.0600 0.074 Uiso 1 1 calc R . .
H9B H 0.1878 0.8387 -0.1197 0.074 Uiso 1 1 calc R . .
H9C H 0.2552 0.8123 -0.0739 0.074 Uiso 1 1 calc R . .
C10 C 0.17423(13) 0.51289(15) -0.16559(14) 0.0354(6) Uani 1 1 d . . .
C11 C 0.23792(13) 0.52830(16) -0.12371(14) 0.0381(6) Uani 1 1 d . . .
C12 C 0.27802(13) 0.49409(16) -0.15640(14) 0.0379(6) Uani 1 1 d . . .
C13 C 0.23982(13) 0.45581(16) -0.21927(14) 0.0364(6) Uani 1 1 d . . .
C14 C 0.17587(13) 0.46638(15) -0.22353(14) 0.0362(6) Uani 1 1 d . . .
C15 C 0.11753(15) 0.52980(19) -0.14459(17) 0.0498(8) Uani 1 1 d . . .
H15A H 0.1136 0.4903 -0.1112 0.060 Uiso 1 1 calc R . .
H15B H 0.0800 0.5291 -0.1865 0.060 Uiso 1 1 calc R . .
H15C H 0.1220 0.5810 -0.1223 0.060 Uiso 1 1 calc R . .
C16 C 0.25836(18) 0.57265(18) -0.05495(15) 0.0519(8) Uani 1 1 d . . .
H16A H 0.2699 0.5360 -0.0155 0.062 Uiso 1 1 calc R . .
H16B H 0.2238 0.6055 -0.0521 0.062 Uiso 1 1 calc R . .
H16C H 0.2946 0.6052 -0.0527 0.062 Uiso 1 1 calc R . .
C17 C 0.34782(14) 0.4884(2) -0.12550(17) 0.0546(8) Uani 1 1 d . . .
H17A H 0.3589 0.4457 -0.0914 0.065 Uiso 1 1 calc R . .
H17B H 0.3646 0.5371 -0.1017 0.065 Uiso 1 1 calc R . .
H17C H 0.3656 0.4785 -0.1632 0.065 Uiso 1 1 calc R . .
C18 C 0.26342(16) 0.39847(19) -0.26126(17) 0.0505(8) Uani 1 1 d . . .
H18A H 0.2791 0.3521 -0.2326 0.061 Uiso 1 1 calc R . .
H18B H 0.2974 0.4220 -0.2747 0.061 Uiso 1 1 calc R . .
H18C H 0.2291 0.3839 -0.3038 0.061 Uiso 1 1 calc R . .
C19 C 0.12021(15) 0.42600(16) -0.27369(17) 0.0464(7) Uani 1 1 d . . .
H19A H 0.1086 0.3818 -0.2499 0.056 Uiso 1 1 calc R . .
H19B H 0.1308 0.4076 -0.3146 0.056 Uiso 1 1 calc R . .
H19C H 0.0849 0.4623 -0.2893 0.056 Uiso 1 1 calc R . .
C21 C 0.07511(12) 0.67567(17) -0.34779(14) 0.0392(6) Uani 1 1 d . . .
H21 H 0.0577 0.6933 -0.3979 0.047 Uiso 1 1 calc R . .
C22 C 0.02629(15) 0.6222(2) -0.33414(19) 0.0566(9) Uani 1 1 d . . .
H22A H -0.0118 0.6519 -0.3384 0.068 Uiso 1 1 calc R . .
H22B H 0.0431 0.6005 -0.2865 0.068 Uiso 1 1 calc R . .
H22C H 0.0163 0.5800 -0.3687 0.068 Uiso 1 1 calc R . .
C23 C 0.08521(17) 0.7474(2) -0.3021(2) 0.0677(10) Uani 1 1 d . . .
H23A H 0.0450 0.7735 -0.3097 0.081 Uiso 1 1 calc R . .
H23B H 0.1140 0.7826 -0.3146 0.081 Uiso 1 1 calc R . .
H23C H 0.1032 0.7325 -0.2525 0.081 Uiso 1 1 calc R . .
C24 C 0.12149(13) 0.55003(17) -0.41282(14) 0.0373(6) Uani 1 1 d . . .
H24 H 0.0976 0.5090 -0.3971 0.045 Uiso 1 1 calc R . .
C25 C 0.17691(15) 0.51023(18) -0.42463(15) 0.0465(7) Uani 1 1 d . . .
H25A H 0.1619 0.4728 -0.4632 0.056 Uiso 1 1 calc R . .
H25B H 0.2013 0.4831 -0.3815 0.056 Uiso 1 1 calc R . .
H25C H 0.2034 0.5490 -0.4368 0.056 Uiso 1 1 calc R . .
C26 C 0.07749(17) 0.58144(19) -0.48307(16) 0.0535(8) Uani 1 1 d . . .
H26A H 0.0668 0.5397 -0.5181 0.064 Uiso 1 1 calc R . .
H26B H 0.0984 0.6235 -0.4996 0.064 Uiso 1 1 calc R . .
H26C H 0.0391 0.6013 -0.4764 0.064 Uiso 1 1 calc R . .
C27 C 0.32517(14) 0.58344(17) -0.29436(16) 0.0427(7) Uani 1 1 d . . .
H27A H 0.3560 0.6107 -0.3107 0.051 Uiso 1 1 calc R . .
H27B H 0.2969 0.5536 -0.3334 0.051 Uiso 1 1 calc R . .
H27C H 0.3469 0.5482 -0.2558 0.051 Uiso 1 1 calc R . .
C28 C 0.33374(14) 0.68529(19) -0.20957(15) 0.0459(7) Uani 1 1 d . . .
H28A H 0.3644 0.7113 -0.2270 0.055 Uiso 1 1 calc R . .
H28B H 0.3555 0.6492 -0.1717 0.055 Uiso 1 1 calc R . .
H28C H 0.3112 0.7241 -0.1914 0.055 Uiso 1 1 calc R . .
F1 F 0.13152(19) 0.2119(2) -0.46461(18) 0.1412(13) Uani 1 1 d . . .
F2 F 0.04010(16) 0.2680(3) -0.5004(2) 0.1560(15) Uani 1 1 d . . .
F3 F 0.1174(2) 0.3117(3) -0.5332(2) 0.182(2) Uani 1 1 d . . .
F4 F 0.1220(2) 0.3222(2) -0.4197(2) 0.1623(16) Uani 1 1 d . . .
B B 0.1019(2) 0.2823(3) -0.4799(2) 0.0676(12) 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 N2 2.055(2) . ?
Ru C10 2.162(2) . ?
Ru C14 2.179(3) . ?
Ru C13 2.205(3) . ?
Ru C11 2.212(3) . ?
Ru C12 2.236(3) . ?
Ru N1 2.283(2) . ?
Ru P 2.3347(7) . ?
P C3 1.822(3) . ?
P C21 1.855(3) . ?
P C24 1.867(3) . ?
N1 C2 1.451(3) . ?
N1 C27 1.498(3) . ?
N1 C28 1.498(3) . ?
N2 C8 1.143(3) . ?
C1 C7A 1.491(4) . ?
C1 C2 1.514(3) . ?
C2 C3 1.335(4) . ?
C3 C3A 1.487(4) . ?
C3A C4 1.381(4) . ?
C3A C7A 1.407(4) . ?
C4 C5 1.384(4) . ?
C5 C6 1.398(5) . ?
C6 C7 1.376(5) . ?
C7 C7A 1.383(4) . ?
C8 C9 1.447(4) . ?
C10 C14 1.423(4) . ?
C10 C11 1.433(4) . ?
C10 C15 1.500(4) . ?
C11 C12 1.409(4) . ?
C11 C16 1.512(4) . ?
C12 C13 1.435(4) . ?
C12 C17 1.496(4) . ?
C13 C14 1.429(4) . ?
C13 C18 1.505(4) . ?
C14 C19 1.500(4) . ?
C21 C23 1.511(4) . ?
C21 C22 1.528(4) . ?
C24 C25 1.511(4) . ?
C24 C26 1.534(4) . ?
F1 B 1.370(5) . ?
F2 B 1.341(6) . ?
F3 B 1.329(5) . ?
F4 B 1.334(5) . ?
