#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/28/4062802.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_4062802
loop_
_publ_author_name
'Daguenet, Corinne'
'Scopelliti, Rosario'
'Dyson, Paul J.'
_publ_section_title
;
Mechanistic investigations on the hydrogenation of alkenes using
ruthenium(II)-arene diphosphine complexes
;
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049665q
_journal_year                    2004
_chemical_formula_moiety         'C36 H38 Cl P2 Ru, B F4'
_chemical_formula_sum            'C36 H38 B Cl F4 P2 Ru'
_chemical_formula_weight         755.93
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4176(6)
_cell_length_b                   15.2102(7)
_cell_length_c                   17.3187(10)
_cell_measurement_temperature    140(2)
_cell_volume                     3271.0(3)
_diffrn_ambient_temperature      140(2)
_exptl_crystal_density_diffrn    1.535
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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               4062802
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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 0.465184(19) 0.043155(15) 0.241602(13) 0.01360(7) Uani 1 1 d . . .
Cl1 Cl 0.51845(6) -0.08700(4) 0.16973(4) 0.01095(16) Uani 1 1 d . . .
P1 P 0.35017(6) -0.04329(6) 0.31591(4) 0.01554(17) Uani 1 1 d . . .
P2 P 0.59571(7) -0.01156(5) 0.32598(5) 0.01580(19) Uani 1 1 d . . .
C1 C 0.3919(3) 0.1771(2) 0.2696(2) 0.0229(8) Uani 1 1 d . . .
C2 C 0.3319(3) 0.1366(2) 0.2091(2) 0.0231(8) Uani 1 1 d . . .
H2 H 0.2565 0.1288 0.2154 0.028 Uiso 1 1 calc R . .
C3 C 0.3808(3) 0.1078(2) 0.1407(2) 0.0227(8) Uani 1 1 d . . .
H3 H 0.3393 0.0774 0.1031 0.027 Uiso 1 1 calc R . .
C4 C 0.4929(3) 0.1240(2) 0.12712(18) 0.0200(8) Uani 1 1 d . . .
C5 C 0.5530(3) 0.16059(19) 0.18694(18) 0.0180(7) Uani 1 1 d . . .
H5 H 0.6280 0.1703 0.1799 0.022 Uiso 1 1 calc R . .
C6 C 0.5037(3) 0.18384(19) 0.2591(2) 0.0191(7) Uani 1 1 d . . .
H6 H 0.5475 0.2041 0.3004 0.023 Uiso 1 1 calc R . .
C7 C 0.3356(3) 0.2172(2) 0.3367(2) 0.0319(9) Uani 1 1 d . . .
H7A H 0.3839 0.2179 0.3815 0.048 Uiso 1 1 calc R . .
H7B H 0.2712 0.1827 0.3490 0.048 Uiso 1 1 calc R . .
H7C H 0.3145 0.2776 0.3239 0.048 Uiso 1 1 calc R . .
C8 C 0.5409(4) 0.0997(2) 0.04924(18) 0.0286(9) Uani 1 1 d . . .
H8 H 0.5297 0.0352 0.0413 0.034 Uiso 1 1 calc R . .
C9 C 0.4776(4) 0.1488(3) -0.0142(2) 0.0430(11) Uani 1 1 d . . .
H9A H 0.4007 0.1353 -0.0093 0.064 Uiso 1 1 calc R . .
H9B H 0.5032 0.1300 -0.0651 0.064 Uiso 1 1 calc R . .
H9C H 0.4886 0.2123 -0.0085 0.064 Uiso 1 1 calc R . .
C10 C 0.6599(4) 0.1179(3) 0.0424(2) 0.0420(11) Uani 1 1 d . . .
H10A H 0.6736 0.1802 0.0529 0.063 Uiso 1 1 calc R . .
H10B H 0.6843 0.1035 -0.0099 0.063 Uiso 1 1 calc R . .
H10C H 0.6992 0.0818 0.0799 0.063 Uiso 1 1 calc R . .
C11 C 0.2754(3) -0.1312(2) 0.2669(2) 0.0188(7) Uani 1 1 d . . .
C12 C 0.2657(3) -0.1324(3) 0.1860(2) 0.0296(9) Uani 1 1 d . . .
H12 H 0.3005 -0.0888 0.1557 0.035 Uiso 1 1 calc R . .
C13 C 0.2052(4) -0.1974(3) 0.1512(3) 0.0424(11) Uani 1 1 d . . .
H13 H 0.2000 -0.1991 0.0965 0.051 Uiso 1 1 calc R . .
C14 C 0.1525(4) -0.2595(3) 0.1944(3) 0.0435(12) Uani 1 1 d . . .
H14 H 0.1130 -0.3049 0.1695 0.052 Uiso 1 1 calc R . .
C15 C 0.1567(3) -0.2564(2) 0.2734(3) 0.0383(11) Uani 1 1 d . . .
H15 H 0.1171 -0.2977 0.3032 0.046 Uiso 1 1 calc R . .
C16 C 0.2194(3) -0.1920(2) 0.3107(2) 0.0273(9) Uani 1 1 d . . .
H16 H 0.2232 -0.1903 0.3654 0.033 Uiso 1 1 calc R . .
C17 C 0.2374(3) 0.0114(2) 0.36524(19) 0.0169(7) Uani 1 1 d . . .
C18 C 0.1442(3) 0.0264(2) 0.32216(19) 0.0218(8) Uani 1 1 d . . .
H18 H 0.1412 0.0078 0.2698 0.026 Uiso 1 1 calc R . .
C19 C 0.0565(3) 0.0678(2) 0.3545(2) 0.0285(9) Uani 1 1 d . . .
H19 H -0.0066 0.0772 0.3246 0.034 Uiso 1 1 calc R . .
C20 C 0.0601(3) 0.0958(2) 0.4304(2) 0.0296(9) Uani 1 1 d . . .
H20 H 0.0001 0.1251 0.4526 0.036 Uiso 1 1 calc R . .
C21 C 0.1524(3) 0.0808(2) 0.4742(2) 0.0271(9) Uani 1 1 d . . .
H21 H 0.1552 0.0999 0.5264 0.032 Uiso 1 1 calc R . .
C22 C 0.2398(3) 0.0383(2) 0.44178(18) 0.0230(7) Uani 1 1 d . . .
H22 H 0.3020 0.0273 0.4722 0.028 Uiso 1 1 calc R . .
C23 C 0.4254(3) -0.0974(2) 0.39385(19) 0.0235(8) Uani 1 1 d . . .
H23A H 0.4233 -0.0603 0.4408 0.028 Uiso 1 1 calc R . .
H23B H 0.3912 -0.1545 0.4062 0.028 Uiso 1 1 calc R . .
C24 C 0.5415(3) -0.1124(2) 0.36999(18) 0.0202(7) Uani 1 1 d . . .
H24A H 0.5454 -0.1614 0.3325 0.024 Uiso 1 1 calc R . .
H24B H 0.5850 -0.1285 0.4157 0.024 Uiso 1 1 calc R . .
C25 C 0.6269(3) 0.0592(2) 0.40860(17) 0.0176(7) Uani 1 1 d . . .
C26 C 0.5422(4) 0.1032(2) 0.44418(19) 0.0289(9) Uani 1 1 d . . .
H26 H 0.4716 0.0989 0.4233 0.035 Uiso 1 1 calc R . .
C27 C 0.5601(3) 0.1534(3) 0.5102(2) 0.0351(10) Uani 1 1 d . . .
H27 H 0.5016 0.1825 0.5347 0.042 Uiso 1 1 calc R . .
C28 C 0.6629(3) 0.1608(3) 0.5401(2) 0.0319(9) Uani 1 1 d . . .
H28 H 0.6752 0.1948 0.5852 0.038 Uiso 1 1 calc R . .
C29 C 0.7480(3) 0.1186(3) 0.5040(2) 0.0337(10) Uani 1 1 d . . .
H29 H 0.8188 0.1241 0.5244 0.040 Uiso 1 1 calc R . .
C30 C 0.7302(3) 0.0684(2) 0.4382(2) 0.0255(8) Uani 1 1 d . . .
H30 H 0.7890 0.0402 0.4133 0.031 Uiso 1 1 calc R . .
C31 C 0.7259(3) -0.0447(2) 0.28745(17) 0.0191(7) Uani 1 1 d . . .
C32 C 0.7780(3) -0.1213(2) 0.3120(2) 0.0247(8) Uani 1 1 d . . .
H32 H 0.7453 -0.1577 0.3499 0.030 Uiso 1 1 calc R . .
C33 C 0.8769(3) -0.1443(2) 0.2812(2) 0.0288(9) Uani 1 1 d . . .
H33 H 0.9117 -0.1964 0.2983 0.035 Uiso 1 1 calc R . .
C34 C 0.9256(3) -0.0920(2) 0.2255(2) 0.0313(9) Uani 1 1 d . . .
H34 H 0.9936 -0.1080 0.2047 0.038 Uiso 1 1 calc R . .
C35 C 0.8741(3) -0.0162(3) 0.2008(2) 0.0325(9) Uani 1 1 d . . .
H35 H 0.9063 0.0197 0.1623 0.039 Uiso 1 1 calc R . .
C36 C 0.7757(3) 0.0069(2) 0.2322(2) 0.0261(8) Uani 1 1 d . . .
H36 H 0.7416 0.0594 0.2155 0.031 Uiso 1 1 calc R . .
F1 F 0.07253(17) 0.14305(14) 0.17582(11) 0.0352(5) Uani 1 1 d . . .
F2 F 0.1266(2) 0.03327(16) 0.09673(13) 0.0484(6) Uani 1 1 d . . .
F3 F -0.01365(18) 0.12163(16) 0.06201(12) 0.0403(6) Uani 1 1 d . . .
F4 F 0.15761(19) 0.17459(17) 0.06290(13) 0.0455(6) Uani 1 1 d . . .
B1 B 0.0853(4) 0.1181(3) 0.0986(2) 0.0255(9) 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 C6 2.214(3) . ?
Ru1 C2 2.252(3) . ?
Ru1 C3 2.263(3) . ?
Ru1 C1 2.283(3) . ?
Ru1 C5 2.297(3) . ?
Ru1 P1 2.3290(9) . ?
Ru1 P2 2.3356(9) . ?
Ru1 C4 2.359(3) . ?
Ru1 Cl1 2.4302(7) . ?
P1 C23 1.836(3) . ?
P1 C11 1.837(3) . ?
P1 C17 1.839(3) . ?
P2 C31 1.821(3) . ?
P2 C25 1.832(3) . ?
P2 C24 1.840(3) . ?
C1 C6 1.403(5) . ?
C1 C2 1.426(5) . ?
C1 C7 1.488(5) . ?
C2 C3 1.401(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.434(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(5) . ?
C4 C8 1.521(5) . ?
C5 C6 1.436(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C10 1.508(6) . ?
C8 C9 1.544(5) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C16 1.383(5) . ?
C11 C12 1.405(5) . ?
C12 C13 1.381(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.372(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.370(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.408(6) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.388(5) . ?
C17 C18 1.395(5) . ?
C18 C19 1.378(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.382(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.392(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.383(5) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.517(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C30 1.388(5) . ?
C25 C26 1.390(5) . ?
C26 C27 1.393(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.383(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.385(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.391(5) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.384(5) . ?
C31 C32 1.399(5) . ?
C32 C33 1.384(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.388(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.386(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.383(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
F1 B1 1.400(4) . ?
F2 B1 1.388(5) . ?
F3 B1 1.383(5) . ?
F4 B1 1.388(5) . ?
