#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/02/4100295.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_4100295
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C40 H50 P4 Ru'
_chemical_formula_sum            'C40 H50 P4 Ru'
_chemical_formula_weight         755.75
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   13.283(3)
_cell_length_b                   12.833(3)
_cell_length_c                   22.746(5)
_cell_measurement_temperature    301(2)
_cell_volume                     3877.3(15)
_diffrn_ambient_temperature      301(2)
_exptl_crystal_density_diffrn    1.295
_cod_database_code               4100295
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -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
Ru1 Ru 0.5000 0.0000 0.5000 0.03776(11) Uani 1 2 d S . .
P1 P 0.49563(5) -0.09040(5) 0.41242(3) 0.0567(2) Uani 1 1 d . . .
P2 P 0.67015(6) 0.01710(5) 0.47957(4) 0.0582(2) Uani 1 1 d . . .
C1 C 0.53019(18) -0.13680(18) 0.54389(11) 0.0468(6) Uani 1 1 d . . .
C2 C 0.5488(2) -0.21567(19) 0.56880(11) 0.0536(6) Uani 1 1 d . A .
C3 C 0.57136(18) -0.30585(17) 0.60527(10) 0.0486(6) Uani 1 1 d . . .
C4 C 0.51590(18) -0.39753(19) 0.60138(12) 0.0560(7) Uani 1 1 d . A .
H4 H 0.4651 -0.4028 0.5734 0.067 Uiso 1 1 calc R . .
C5 C 0.5345(2) -0.48106(18) 0.63820(13) 0.0565(7) Uani 1 1 d . . .
H5 H 0.4960 -0.5412 0.6343 0.068 Uiso 1 1 calc R A .
C6 C 0.60955(18) -0.47740(17) 0.68105(10) 0.0449(6) Uani 1 1 d . A .
C7 C 0.66491(18) -0.38613(17) 0.68424(10) 0.0517(6) Uani 1 1 d . . .
H7 H 0.7158 -0.3809 0.7122 0.062 Uiso 1 1 calc R A .
C8 C 0.64714(18) -0.30285(17) 0.64750(11) 0.0536(6) Uani 1 1 d . A .
H8 H 0.6866 -0.2433 0.6510 0.064 Uiso 1 1 calc R . .
C9 C 0.62958(18) -0.56698(17) 0.72069(10) 0.0463(6) Uani 1 1 d . . .
C10 C 0.5537(2) -0.63587(19) 0.73622(11) 0.0607(7) Uani 1 1 d . A .
H10 H 0.4888 -0.6252 0.7221 0.073 Uiso 1 1 calc R . .
C11 C 0.5731(3) -0.7210(2) 0.77262(12) 0.0714(8) Uani 1 1 d . . .
H11 H 0.5216 -0.7674 0.7816 0.086 Uiso 1 1 calc R A .
C12 C 0.6664(3) -0.7366(2) 0.79506(13) 0.0747(8) Uani 1 1 d . A .
H12 H 0.6788 -0.7926 0.8200 0.090 Uiso 1 1 calc R . .
C13 C 0.7415(2) -0.6696(2) 0.78078(14) 0.0765(9) Uani 1 1 d . . .
H13 H 0.8057 -0.6801 0.7960 0.092 Uiso 1 1 calc R A .
C14 C 0.7237(2) -0.5860(2) 0.74385(11) 0.0644(8) Uani 1 1 d . A .
H14 H 0.7765 -0.5415 0.7344 0.077 Uiso 1 1 calc R . .
C15 C 0.6161(6) -0.1287(6) 0.3928(3) 0.075(2) Uani 0.50 1 d P A 1
H15A H 0.6388 -0.1867 0.4168 0.090 Uiso 0.50 1 calc PR A 1
H15B H 0.6190 -0.1488 0.3517 0.090 Uiso 0.50 1 calc PR A 1
C16 C 0.6833(13) -0.0260(15) 0.4049(9) 0.105(5) Uani 0.50 1 d P A 1
H16A H 0.6623 0.0292 0.3785 0.126 Uiso 0.50 1 calc PR A 1
H16B H 0.7535 -0.0414 0.3969 0.126 Uiso 0.50 1 calc PR A 1
C17 C 0.4253(7) -0.2228(10) 0.4142(6) 0.091(3) Uani 0.50 1 d P A 1
H17A H 0.3561 -0.2115 0.4246 0.137 Uiso 0.50 1 calc PR A 1
H17B H 0.4562 -0.2676 0.4428 0.137 Uiso 0.50 1 calc PR A 1
H17C H 0.4288 -0.2549 0.3762 0.137 Uiso 0.50 1 calc PR A 1
C18 C 0.4341(17) -0.029(2) 0.3516(9) 0.066(4) Uani 0.50 1 d P A 1
H18A H 0.3677 -0.0073 0.3631 0.098 Uiso 0.50 1 calc PR A 1
H18B H 0.4293 -0.0771 0.3194 0.098 Uiso 0.50 1 calc PR A 1
H18C H 0.4722 0.0311 0.3395 0.098 Uiso 0.50 1 calc PR A 1
C19 C 0.7510(11) -0.0362(15) 0.5204(8) 0.082(4) Uani 0.50 1 d P A 1
H19A H 0.7412 -0.0137 0.5602 0.122 Uiso 0.50 1 calc PR A 1
H19B H 0.8172 -0.0168 0.5076 0.122 Uiso 0.50 1 calc PR A 1
H19C H 0.7438 -0.1105 0.5182 0.122 Uiso 0.50 1 calc PR A 1
C20 C 0.729(2) 0.1555(19) 0.4769(12) 0.116(7) Uani 0.50 1 d P A 1
H20A H 0.6850 0.2011 0.4552 0.174 Uiso 0.50 1 calc PR A 1
H20B H 0.7931 0.1523 0.4579 0.174 Uiso 0.50 1 calc PR A 1
H20C H 0.7366 0.1814 0.5162 0.174 Uiso 0.50 1 calc PR A 1
C15' C 0.6256(7) -0.0626(8) 0.3734(4) 0.093(3) Uani 0.50 1 d P A 2
H15C H 0.6370 -0.1147 0.3433 0.111 Uiso 0.50 1 calc PR A 2
H15D H 0.6230 0.0051 0.3545 0.111 Uiso 0.50 1 calc PR A 2
C16' C 0.7061(12) -0.0645(13) 0.4138(8) 0.089(4) Uani 0.50 1 d P A 2
H16C H 0.7664 -0.0366 0.3956 0.107 Uiso 0.50 1 calc PR A 2
H16D H 0.7196 -0.1356 0.4259 0.107 Uiso 0.50 1 calc PR A 2
C17' C 0.4872(8) -0.2255(9) 0.4067(5) 0.096(4) Uani 0.50 1 d P A 2
H17D H 0.5285 -0.2572 0.4364 0.144 Uiso 0.50 1 calc PR A 2
H17E H 0.5099 -0.2470 0.3686 0.144 Uiso 0.50 1 calc PR A 2
H17F H 0.4185 -0.2467 0.4121 0.144 Uiso 0.50 1 calc PR A 2
C18' C 0.4203(19) -0.047(2) 0.3494(10) 0.095(7) Uani 0.50 1 d P A 2
H18D H 0.4193 0.0277 0.3481 0.142 Uiso 0.50 1 calc PR A 2
H18E H 0.3528 -0.0729 0.3532 0.142 Uiso 0.50 1 calc PR A 2
H18F H 0.4495 -0.0734 0.3137 0.142 Uiso 0.50 1 calc PR A 2
C19' C 0.7722(12) -0.0484(16) 0.5329(8) 0.078(3) Uani 0.50 1 d P A 2
H19D H 0.7465 -0.1134 0.5475 0.117 Uiso 0.50 1 calc PR A 2
H19E H 0.7857 -0.0025 0.5652 0.117 Uiso 0.50 1 calc PR A 2
H19F H 0.8333 -0.0608 0.5114 0.117 Uiso 0.50 1 calc PR A 2
C20' C 0.7212(16) 0.1336(17) 0.4604(12) 0.085(4) Uani 0.50 1 d P A 2
H20D H 0.6799 0.1662 0.4311 0.128 Uiso 0.50 1 calc PR A 2
H20E H 0.7876 0.1228 0.4450 0.128 Uiso 0.50 1 calc PR A 2
H20F H 0.7249 0.1777 0.4945 0.128 Uiso 0.50 1 calc PR A 2
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 2.059(2) 5_656 ?
Ru1 C1 2.059(2) . ?
Ru1 P1 2.3059(8) . ?
Ru1 P1 2.3060(8) 5_656 ?
Ru1 P2 2.3178(9) . ?
Ru1 P2 2.3178(9) 5_656 ?
P1 C15 1.733(7) . ?
P1 C17' 1.742(11) . ?
P1 C18 1.79(2) . ?
P1 C18' 1.83(3) . ?
P1 C17 1.940(12) . ?
P1 C15' 1.973(9) . ?
P2 C19 1.575(10) . ?
P2 C20' 1.70(2) . ?
P2 C16 1.80(2) . ?
P2 C16' 1.888(17) . ?
P2 C20 1.94(2) . ?
P2 C19' 2.003(11) . ?
C1 C2 1.186(3) . ?
C2 C3 1.455(3) . ?
C3 C4 1.391(3) . ?
C3 C8 1.392(3) . ?
C4 C5 1.383(3) . ?
C5 C6 1.395(4) . ?
C6 C7 1.385(3) . ?
C6 C9 1.485(3) . ?
C7 C8 1.377(3) . ?
C9 C14 1.378(3) . ?
C9 C10 1.386(3) . ?
C10 C11 1.394(3) . ?
C11 C12 1.355(4) . ?
C12 C13 1.356(4) . ?
C13 C14 1.383(4) . ?
C15 C16 1.62(2) . ?
C15' C16' 1.41(2) . ?
