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#$Date: 2016-03-21 16:47:52 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178755 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/09/4100967.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_4100967
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C22 H52 N3 P2 Ru Si2, C F3 S O3'
_chemical_formula_sum            'C23 H52 F3 N3 O3 P2 Ru S Si2'
_chemical_formula_weight         726.93
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 104.497(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.7158(7)
_cell_length_b                   20.4866(11)
_cell_length_c                   13.5670(7)
_cell_measurement_temperature    130(2)
_cell_volume                     3421.7(3)
_diffrn_ambient_temperature      130(2)
_exptl_crystal_density_diffrn    1.411
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4100967
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Ru1 Ru 0.22786(2) 0.130290(14) 0.18425(2) 0.01604(9) Uani 1 1 d . . .
P1 P 0.27144(8) 0.13514(4) 0.02688(7) 0.0172(2) Uani 1 1 d . . .
P2 P 0.21235(8) 0.12203(5) 0.35446(7) 0.0175(2) Uani 1 1 d . . .
Si1 Si 0.29929(8) -0.00534(5) 0.08617(8) 0.0191(2) Uani 1 1 d . . .
Si2 Si 0.31129(8) -0.01204(5) 0.31855(8) 0.0189(2) Uani 1 1 d . . .
N1 N 0.3149(3) 0.03486(15) 0.2074(2) 0.0172(6) Uani 1 1 d . . .
H1N H 0.374(4) 0.052(2) 0.223(4) 0.031(13) Uiso 1 1 d . . .
N2 N 0.1522(2) 0.21133(16) 0.1649(2) 0.0209(7) Uani 1 1 d . . .
N3 N 0.1095(3) 0.25933(17) 0.1556(3) 0.0292(8) Uani 1 1 d . . .
C1 C 0.1559(3) -0.0307(2) 0.0366(3) 0.0261(9) Uani 1 1 d . . .
H1A H 0.1412 -0.0688 0.0747 0.039 Uiso 1 1 calc R . .
H1B H 0.1430 -0.0420 -0.0357 0.039 Uiso 1 1 calc R . .
H1C H 0.1079 0.0052 0.0445 0.039 Uiso 1 1 calc R . .
C2 C 0.3890(3) -0.07764(19) 0.0956(3) 0.0274(9) Uani 1 1 d . . .
H2A H 0.3705 -0.1095 0.1424 0.041 Uiso 1 1 calc R . .
H2B H 0.4649 -0.0641 0.1212 0.041 Uiso 1 1 calc R . .
H2C H 0.3791 -0.0975 0.0281 0.041 Uiso 1 1 calc R . .
C3 C 0.3417(3) 0.06022(18) 0.0082(3) 0.0209(8) Uani 1 1 d . . .
H3A H 0.4213 0.0667 0.0301 0.025 Uiso 1 1 calc R . .
H3B H 0.3222 0.0478 -0.0647 0.025 Uiso 1 1 calc R . .
C4 C 0.3789(3) 0.19769(18) 0.0861(3) 0.0233(8) Uani 1 1 d . . .
C5 C 0.3751(3) 0.18076(19) 0.1964(3) 0.0227(8) Uani 1 1 d . . .
H5A H 0.3771 0.2210 0.2372 0.027 Uiso 1 1 calc R . .
H5B H 0.4377 0.1530 0.2294 0.027 Uiso 1 1 calc R . .
C6 C 0.4917(3) 0.18780(19) 0.0668(3) 0.0269(9) Uani 1 1 d . . .
H6A H 0.5416 0.2211 0.1038 0.040 Uiso 1 1 calc R . .
H6B H 0.4865 0.1916 -0.0063 0.040 Uiso 1 1 calc R . .
H6C H 0.5190 0.1443 0.0905 0.040 Uiso 1 1 calc R . .
C7 C 0.3449(4) 0.26814(18) 0.0606(3) 0.0280(9) Uani 1 1 d . . .
H7A H 0.3994 0.2975 0.1017 0.042 Uiso 1 1 calc R . .
H7B H 0.2744 0.2761 0.0754 0.042 Uiso 1 1 calc R . .
H7C H 0.3390 0.2761 -0.0118 0.042 Uiso 1 1 calc R . .
C8 C 0.1851(3) 0.1570(2) -0.1022(3) 0.0267(9) Uani 1 1 d . . .
C9 C 0.2558(4) 0.1765(2) -0.1739(3) 0.0349(10) Uani 1 1 d . . .
H9A H 0.2092 0.1862 -0.2415 0.052 Uiso 1 1 calc R . .
H9B H 0.3050 0.1406 -0.1789 0.052 Uiso 1 1 calc R . .
H9C H 0.2984 0.2154 -0.1470 0.052 Uiso 1 1 calc R . .
C10 C 0.1063(3) 0.2114(2) -0.0927(3) 0.0303(9) Uani 1 1 d . . .
H10A H 0.0590 0.2212 -0.1599 0.045 Uiso 1 1 calc R . .
H10B H 0.1473 0.2506 -0.0649 0.045 Uiso 1 1 calc R . .
H10C H 0.0619 0.1974 -0.0470 0.045 Uiso 1 1 calc R . .
C11 C 0.1173(4) 0.0978(2) -0.1464(3) 0.0341(10) Uani 1 1 d . . .
H11A H 0.0688 0.1092 -0.2124 0.051 Uiso 1 1 calc R . .
H11B H 0.0739 0.0838 -0.0998 0.051 Uiso 1 1 calc R . .
H11C H 0.1654 0.0621 -0.1554 0.051 Uiso 1 1 calc R . .
C12 C 0.4454(3) -0.0514(2) 0.3710(3) 0.0261(9) Uani 1 1 d . . .
H12A H 0.4610 -0.0816 0.3205 0.039 Uiso 1 1 calc R . .
H12B H 0.4438 -0.0754 0.4331 0.039 Uiso 1 1 calc R . .
H12C H 0.5020 -0.0178 0.3871 0.039 Uiso 1 1 calc R . .
C13 C 0.2089(3) -0.0791(2) 0.2928(3) 0.0270(9) Uani 1 1 d . . .
H13A H 0.2317 -0.1127 0.2511 0.040 Uiso 1 1 calc R . .
H13B H 0.1382 -0.0615 0.2563 0.040 Uiso 1 1 calc R . .
H13C H 0.2030 -0.0982 0.3574 0.040 Uiso 1 1 calc R . .
C14 C 0.2895(3) 0.04955(19) 0.4127(3) 0.0237(8) Uani 1 1 d . . .
H14A H 0.2502 0.0285 0.4587 0.028 Uiso 1 1 calc R . .
H14B H 0.3611 0.0639 0.4547 0.028 Uiso 1 1 calc R . .
C15 C 0.0653(3) 0.0996(2) 0.3360(3) 0.0257(9) Uani 1 1 d . . .
C16 C -0.0073(3) 0.1602(2) 0.3305(4) 0.0336(10) Uani 1 1 d . . .
H16A H -0.0838 0.1471 0.3095 0.050 Uiso 1 1 calc R . .
H16B H 0.0082 0.1911 0.2808 0.050 Uiso 1 1 calc R . .
H16C H 0.0074 0.1810 0.3976 0.050 Uiso 1 1 calc R . .
C17 C 0.0424(4) 0.0510(2) 0.4133(4) 0.0364(10) Uani 1 1 d . . .
H17A H -0.0350 0.0400 0.3955 0.055 Uiso 1 1 calc R . .
H17B H 0.0625 0.0704 0.4814 0.055 Uiso 1 1 calc R . .
H17C H 0.0852 0.0113 0.4125 0.055 Uiso 1 1 calc R . .
C18 C 0.0351(3) 0.0674(2) 0.2296(3) 0.0319(10) Uani 1 1 d . . .
H18A H -0.0420 0.0554 0.2121 0.048 Uiso 1 1 calc R . .
H18B H 0.0793 0.0282 0.2304 0.048 Uiso 1 1 calc R . .
H18C H 0.0487 0.0982 0.1790 0.048 Uiso 1 1 calc R . .
C19 C 0.2572(3) 0.18736(19) 0.4533(3) 0.0254(9) Uani 1 1 d . . .
C20 C 0.2207(4) 0.1735(2) 0.5498(3) 0.0369(11) Uani 1 1 d . . .
H20A H 0.2464 0.2085 0.5994 0.055 Uiso 1 1 calc R . .
H20B H 0.2510 0.1317 0.5788 0.055 Uiso 1 1 calc R . .
H20C H 0.1412 0.1715 0.5335 0.055 Uiso 1 1 calc R . .
C21 C 0.3813(4) 0.1908(2) 0.4781(3) 0.0340(10) Uani 1 1 d . . .
H21A H 0.4061 0.2312 0.5152 0.051 Uiso 1 1 calc R . .
H21B H 0.4051 0.1900 0.4147 0.051 Uiso 1 1 calc R . .
H21C H 0.4122 0.1532 0.5203 0.051 Uiso 1 1 calc R . .
C22 C 0.2140(4) 0.2537(2) 0.4102(3) 0.0298(9) Uani 1 1 d . . .
H22A H 0.2368 0.2872 0.4628 0.045 Uiso 1 1 calc R . .
H22B H 0.1345 0.2523 0.3888 0.045 Uiso 1 1 calc R . .
H22C H 0.2429 0.2642 0.3516 0.045 Uiso 1 1 calc R . .
S1 S 0.67091(8) 0.03486(5) 0.25728(8) 0.0237(2) Uani 1 1 d . . .
O1 O 0.5582(2) 0.04319(14) 0.2033(2) 0.0314(7) Uani 1 1 d . . .
O2 O 0.6942(3) -0.02324(15) 0.3182(3) 0.0392(8) Uani 1 1 d . . .
O3 O 0.7476(2) 0.05081(16) 0.1993(2) 0.0355(7) Uani 1 1 d . . .
C23 C 0.6898(3) 0.1000(2) 0.3517(3) 0.0294(9) Uani 1 1 d . . .
F1 F 0.6106(2) 0.09988(14) 0.4009(2) 0.0428(7) Uani 1 1 d . . .
F2 F 0.6895(2) 0.15845(12) 0.3088(2) 0.0429(7) Uani 1 1 d . . .
F3 F 0.7832(2) 0.09416(14) 0.4221(2) 0.0433(7) 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 N2 1.904(3) . ?
Ru1 C5 2.109(4) . ?
Ru1 N1 2.230(3) . ?
Ru1 P1 2.3384(10) . ?
Ru1 P2 2.3724(10) . ?
P1 C3 1.825(4) . ?
P1 C8 1.874(4) . ?
P1 C4 1.899(4) . ?
P2 C14 1.845(4) . ?
P2 C19 1.879(4) . ?
P2 C15 1.881(4) . ?
Si1 N1 1.805(3) . ?
Si1 C1 1.852(4) . ?
Si1 C2 1.854(4) . ?
Si1 C3 1.871(4) . ?
Si2 N1 1.798(3) . ?
Si2 C12 1.859(4) . ?
Si2 C13 1.864(4) . ?
Si2 C14 1.865(4) . ?
N1 H1N 0.81(5) . ?
N2 N3 1.115(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C7 1.522(5) . ?
C4 C6 1.535(5) . ?
C4 C5 1.548(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C11 1.522(6) . ?
C8 C10 1.526(6) . ?
C8 C9 1.533(6) . ?
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 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C17 1.526(6) . ?
C15 C16 1.537(6) . ?
C15 C18 1.546(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.522(6) . ?
C19 C22 1.526(5) . ?
C19 C21 1.530(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
S1 O3 1.435(3) . ?
S1 O2 1.437(3) . ?
S1 O1 1.447(3) . ?
S1 C23 1.824(4) . ?
C23 F3 1.330(5) . ?
C23 F2 1.332(5) . ?
C23 F1 1.340(5) . ?
