#------------------------------------------------------------------------------
#$Date: 2018-08-18 15:40:03 +0300 (Sat, 18 Aug 2018) $
#$Revision: 209907 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/11/4061182.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_4061182
loop_
_publ_author_name
'Wyman, Ian W.'
'Burchell, Tara J.'
'Robertson, Kathy N.'
'Cameron, T. Stanley'
'Aquino, Manuel A. S.'
_publ_section_title
;
 Structure and Electrochemistry of Heterobimetallic
 Ferrocenecarboxylatoruthenium(II) Complexes
;
_journal_coden_ASTM              ORGND7
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              5353
_journal_page_last               5364
_journal_paper_doi               10.1021/om049635n
_journal_volume                  23
_journal_year                    2004
_chemical_formula_moiety         'C65 H61 F6 Fe1 O2 P5 Ru1'
_chemical_formula_sum            'C65 H61 F6 Fe O2 P5 Ru'
_chemical_formula_weight         1299.97
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.453(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.166(2)
_cell_length_b                   20.123(2)
_cell_length_c                   20.6052(9)
_cell_measurement_temperature    296
_cell_volume                     5836(1)
_diffrn_ambient_temperature      296
_exptl_crystal_density_diffrn    1.479
_refine_ls_R_factor_obs          0.0499
_refine_ls_wR_factor_obs         0.1144
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C65 H61 F6 Fe1 O2 P5 Ru1'
_cod_database_code               4061182
loop_
_symmetry_equiv_pos_as_xyz
'  +x,  +y,  +z'
'  -x,1/2+y,1/2-z'
'  -x,  -y,  -z'
'  +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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.22811(4) 0.47427(3) 0.26198(2) 0.03220(14) Uani 1 d . . .
Fe1 Fe 0.29878(7) 0.19878(5) 0.24731(5) 0.0463(3) Uani 1 d . . .
P1 P 0.31868(12) 0.56129(9) 0.31018(8) 0.0382(4) Uani 1 d . . .
P2 P 0.19857(12) 0.43671(9) 0.36931(8) 0.0395(4) Uani 1 d . . .
P3 P 0.09249(12) 0.53781(8) 0.23963(8) 0.0380(4) Uani 1 d . . .
P4 P 0.25967(12) 0.48980(8) 0.14694(8) 0.0369(4) Uani 1 d . . .
P5 P 0.2742(2) 0.72830(12) -0.01338(12) 0.0798(8) Uani 1 d D . .
F1A F 0.222(2) 0.711(2) 0.0476(7) 0.134(8) Uani 0.50 d PD A 1
F2A F 0.3332(10) 0.7296(7) -0.0742(5) 0.122(3) Uani 0.50 d PD A 1
F3A F 0.3270(11) 0.7909(6) 0.0186(8) 0.150(5) Uani 0.50 d PD A 1
F4A F 0.2543(13) 0.6527(5) -0.0311(9) 0.155(5) Uani 0.50 d PD A 1
F5A F 0.3720(6) 0.7002(7) 0.0277(6) 0.116(4) Uani 0.50 d PD A 1
F6A F 0.1927(17) 0.7755(11) -0.0427(16) 0.168(9) Uani 0.50 d PD A 1
F1B F 0.265(2) 0.729(2) 0.0622(5) 0.134(8) Uani 0.50 d PD A 2
F2B F 0.2276(11) 0.7288(7) -0.0878(4) 0.122(3) Uani 0.50 d PD A 2
F3B F 0.3595(9) 0.7667(8) -0.0382(9) 0.150(5) Uani 0.50 d PD A 2
F4B F 0.1688(7) 0.6983(7) -0.0143(9) 0.155(5) Uani 0.50 d PD A 2
F5B F 0.3159(10) 0.6571(5) -0.0172(7) 0.116(4) Uani 0.50 d PD A 2
F6B F 0.2297(17) 0.8003(7) -0.0115(15) 0.168(9) Uani 0.50 d PD A 2
O1 O 0.3335(3) 0.3959(2) 0.26096(19) 0.0376(10) Uani 1 d . . .
O2 O 0.1842(3) 0.3735(2) 0.22990(19) 0.0393(11) Uani 1 d . . .
C1 C 0.2711(5) 0.3553(3) 0.2352(3) 0.0364(14) Uani 1 d . . .
C2 C 0.2995(5) 0.2929(3) 0.2096(3) 0.0399(16) Uani 1 d . . .
C3 C 0.2417(6) 0.2489(3) 0.1670(3) 0.0550(19) Uani 1 d . . .
H3 H 0.1771 0.2539 0.1538 0.066 Uiso 1 calc R . .
C4 C 0.2997(7) 0.1967(4) 0.1484(3) 0.063(2) Uani 1 d . . .
H4 H 0.2798 0.1619 0.1205 0.076 Uiso 1 calc R . .
C5 C 0.3938(7) 0.2062(4) 0.1797(4) 0.067(2) Uani 1 d . . .
H5 H 0.4454 0.1784 0.1761 0.081 Uiso 1 calc R . .
C6 C 0.3949(5) 0.2651(4) 0.2168(3) 0.0521(19) Uani 1 d . . .
H6 H 0.4476 0.2832 0.2416 0.063 Uiso 1 calc R . .
C7 C 0.2479(6) 0.2005(4) 0.3361(4) 0.062(2) Uani 1 d . . .
H7 H 0.2294 0.2380 0.3578 0.075 Uiso 1 calc R . .
C8 C 0.1896(6) 0.1612(5) 0.2907(4) 0.077(3) Uani 1 d . . .
H8 H 0.1255 0.1682 0.2772 0.092 Uiso 1 calc R . .
C9 C 0.2462(7) 0.1097(4) 0.2696(4) 0.072(2) Uani 1 d . . .
H9 H 0.2261 0.0769 0.2394 0.087 Uiso 1 calc R . .
C10 C 0.3359(7) 0.1163(4) 0.3012(4) 0.072(3) Uani 1 d . . .
H10 H 0.3869 0.0883 0.2963 0.087 Uiso 1 calc R . .
C11 C 0.3386(6) 0.1722(4) 0.3423(4) 0.064(2) Uani 1 d . . .
H11 H 0.3914 0.1876 0.3689 0.077 Uiso 1 calc R . .
C12 C 0.2857(5) 0.5928(3) 0.3872(3) 0.0442(17) Uani 1 d . . .
H12A H 0.3299 0.6278 0.4021 0.053 Uiso 1 calc R . .
H12B H 0.2232 0.6128 0.3789 0.053 Uiso 1 calc R . .
C13 C 0.2832(5) 0.5430(4) 0.4427(3) 0.054(2) Uani 1 d . . .
H13A H 0.2849 0.5670 0.4837 0.065 Uiso 1 calc R . .
H13B H 0.3394 0.5152 0.4449 0.065 Uiso 1 calc R . .
C14 C 0.1946(5) 0.4987(3) 0.4346(3) 0.0461(17) Uani 1 d . . .
H14A H 0.1387 0.5263 0.4247 0.055 Uiso 1 calc R . .
H14B H 0.1888 0.4759 0.4754 0.055 Uiso 1 calc R . .
C15 C 0.4438(4) 0.5379(3) 0.3321(3) 0.0415(17) Uani 1 d . . .
C16 C 0.4967(5) 0.5611(4) 0.3892(4) 0.058(2) Uani 1 d . . .
H16 H 0.4686 0.5895 0.4169 0.070 Uiso 1 calc R . .
C17 C 0.5896(6) 0.5422(4) 0.4046(4) 0.068(2) Uani 1 d . . .
H17 H 0.6233 0.5573 0.4431 0.082 Uiso 1 calc R . .
C18 C 0.6343(6) 0.5006(5) 0.3632(5) 0.073(3) Uani 1 d . . .
H18 H 0.6974 0.4881 0.3737 0.088 Uiso 1 calc R . .
C19 C 0.5840(5) 0.4786(4) 0.3072(4) 0.061(2) Uani 1 d . . .
H19 H 0.6135 0.4515 0.2790 0.074 Uiso 1 calc R . .
C20 C 0.4898(5) 0.4959(3) 0.2917(4) 0.0526(19) Uani 1 d . . .
H20 H 0.4564 0.4793 0.2537 0.063 Uiso 1 calc R . .
C21 C 0.3358(5) 0.6407(3) 0.2685(3) 0.0414(16) Uani 1 d . . .
C22 C 0.3913(5) 0.6421(3) 0.2172(3) 0.0474(18) Uani 1 d . . .
H22 H 0.4215 0.6036 0.2054 0.057 Uiso 1 calc R . .
C23 C 0.4019(5) 0.7006(4) 0.1834(4) 0.059(2) Uani 1 d . . .
H23 H 0.4399 0.7011 0.1495 0.070 Uiso 1 calc R . .
C24 C 0.3575(6) 0.7575(4) 0.1991(4) 0.059(2) Uani 1 d . . .
H24 H 0.3619 0.7958 0.1744 0.071 Uiso 1 calc R . .
C25 C 0.3069(6) 0.7577(4) 0.2513(4) 0.066(2) Uani 1 d . . .
H25 H 0.2813 0.7974 0.2642 0.080 Uiso 1 calc R . .
C26 C 0.2926(5) 0.7002(4) 0.2858(4) 0.0507(18) Uani 1 d . . .
H26 H 0.2548 0.7009 0.3199 0.061 Uiso 1 calc R . .
C27 C 0.2873(5) 0.3799(3) 0.4107(3) 0.0450(17) Uani 1 d . . .
C28 C 0.3833(5) 0.3855(4) 0.4015(3) 0.0529(19) Uani 1 d . . .
H28 H 0.4018 0.4162 0.3717 0.063 Uiso 1 calc R . .
C29 C 0.4520(6) 0.3454(4) 0.4370(4) 0.064(2) Uani 1 d . . .
H29 H 0.5159 0.3500 0.4314 0.077 Uiso 1 calc R . .
C30 C 0.4238(6) 0.2991(4) 0.4802(4) 0.069(2) Uani 1 d . . .
H30 H 0.4691 0.2717 0.5028 0.082 Uiso 1 calc R . .
C31 C 0.3297(6) 0.2926(4) 0.4903(3) 0.062(2) Uani 1 d . . .
H31 H 0.3118 0.2614 0.5198 0.075 Uiso 1 calc R . .
C32 C 0.2621(5) 0.3329(3) 0.4564(3) 0.0509(19) Uani 1 d . . .
H32 H 0.1989 0.3289 0.4639 0.061 Uiso 1 calc R . .
C33 C 0.0886(5) 0.3885(4) 0.3765(3) 0.0467(17) Uani 1 d . . .
C34 C 0.0748(5) 0.3295(4) 0.3420(4) 0.056(2) Uani 1 d . . .
H34 H 0.1194 0.3150 0.3152 0.068 Uiso 1 calc R . .
C35 C -0.0061(6) 0.2922(4) 0.3477(5) 0.076(3) Uani 1 d . . .
H35 H -0.0164 0.2539 0.3227 0.091 Uiso 1 calc R . .
C36 C -0.0714(7) 0.3098(5) 0.3888(5) 0.089(3) Uani 1 d . . .
H36 H -0.1242 0.2834 0.3933 0.107 Uiso 1 calc R . .
C37 C -0.0559(6) 0.3675(6) 0.4230(5) 0.085(3) Uani 1 d . . .
H37 H -0.0995 0.3807 0.4510 0.101 Uiso 1 calc R . .
C38 C 0.0222(5) 0.4071(4) 0.4175(4) 0.063(2) Uani 1 d . . .
H38 H 0.0302 0.4463 0.4413 0.075 Uiso 1 calc R . .
C39 C 0.0979(5) 0.6054(3) 0.1802(3) 0.0431(16) Uani 1 d . . .
H39A H 0.0380 0.6292 0.1767 0.052 Uiso 1 calc R . .
H39B H 0.1471 0.6363 0.1973 0.052 Uiso 1 calc R . .
C40 C 0.1172(5) 0.5852(3) 0.1119(3) 0.0479(18) Uani 1 d . . .
H40A H 0.0985 0.6213 0.0820 0.057 Uiso 1 calc R . .
H40B H 0.0778 0.5471 0.0983 0.057 Uiso 1 calc R . .
C41 C 0.2213(4) 0.5675(3) 0.1060(3) 0.0423(16) Uani 1 d . . .
H41A H 0.2615 0.6033 0.1245 0.051 Uiso 1 calc R . .
H41B H 0.2301 0.5639 0.0601 0.051 Uiso 1 calc R . .
C42 C 0.0369(4) 0.5823(4) 0.3041(3) 0.0450(17) Uani 1 d . . .
C43 C -0.0272(5) 0.5509(4) 0.3387(3) 0.060(2) Uani 1 d . . .
H43 H -0.0441 0.5071 0.3288 0.072 Uiso 1 calc R . .
C44 C -0.0673(6) 0.5835(6) 0.3882(4) 0.081(3) Uani 1 d . . .
H44 H -0.1107 0.5612 0.4109 0.098 Uiso 1 calc R . .
C45 C -0.0443(7) 0.6472(6) 0.4040(4) 0.086(3) Uani 1 d . . .
H45 H -0.0704 0.6683 0.4380 0.103 Uiso 1 calc R . .
C46 C 0.0176(6) 0.6800(5) 0.3692(4) 0.080(3) Uani 1 d . . .
H46 H 0.0330 0.7240 0.3792 0.096 Uiso 1 calc R . .
C47 C 0.0582(5) 0.6486(4) 0.3191(4) 0.057(2) Uani 1 d . . .
H47 H 0.0996 0.6719 0.2955 0.069 Uiso 1 calc R . .
C48 C -0.0123(5) 0.4907(3) 0.2034(3) 0.0434(17) Uani 1 d . . .
C49 C -0.0244(5) 0.4260(4) 0.2224(3) 0.0552(19) Uani 1 d . . .
H49 H 0.0214 0.4061 0.2521 0.066 Uiso 1 calc R . .
C50 C -0.1037(6) 0.3902(4) 0.1979(4) 0.069(2) Uani 1 d . . .
H50 H -0.1110 0.3467 0.2118 0.082 Uiso 1 calc R . .
C51 C -0.1704(6) 0.4174(5) 0.1543(5) 0.081(3) Uani 1 d . . .
H51 H -0.2239 0.3930 0.1385 0.098 Uiso 1 calc R . .
C52 C -0.1590(6) 0.4821(5) 0.1332(4) 0.083(3) Uani 1 d . . .
H52 H -0.2042 0.5006 0.1022 0.100 Uiso 1 calc R . .
C53 C -0.0811(5) 0.5193(4) 0.1576(3) 0.0549(19) Uani 1 d . . .
H53 H -0.0744 0.5629 0.1439 0.066 Uiso 1 calc R . .
C54 C 0.3825(4) 0.4818(4) 0.1274(3) 0.0435(17) Uani 1 d . . .
C55 C 0.4281(5) 0.5338(4) 0.0983(3) 0.0521(18) Uani 1 d . . .
H55 H 0.3980 0.5747 0.0919 0.063 Uiso 1 calc R . .
C56 C 0.5188(6) 0.5245(5) 0.0788(3) 0.066(2) Uani 1 d . . .
H56 H 0.5478 0.5591 0.0586 0.079 Uiso 1 calc R . .
C57 C 0.5649(6) 0.4657(6) 0.0891(4) 0.078(3) Uani 1 d . . .
H57 H 0.6262 0.4607 0.0777 0.093 Uiso 1 calc R . .
C58 C 0.5210(6) 0.4133(5) 0.1163(4) 0.075(3) Uani 1 d . . .
H58 H 0.5516 0.3725 0.1218 0.090 Uiso 1 calc R . .
C59 C 0.4309(6) 0.4215(4) 0.1357(4) 0.065(2) Uani 1 d . . .
H59 H 0.4022 0.3860 0.1547 0.078 Uiso 1 calc R . .
C60 C 0.2016(5) 0.4297(3) 0.0878(3) 0.0419(16) Uani 1 d . . .
C61 C 0.2410(6) 0.4132(4) 0.0318(4) 0.068(2) Uani 1 d . . .
H61 H 0.3005 0.4301 0.0259 0.082 Uiso 1 calc R . .
C62 C 0.1962(7) 0.3729(5) -0.0155(4) 0.081(3) Uani 1 d . . .
H62 H 0.2246 0.3633 -0.0530 0.097 Uiso 1 calc R . .
C63 C 0.1089(7) 0.3467(4) -0.0070(4) 0.078(3) Uani 1 d . . .
H63 H 0.0790 0.3178 -0.0381 0.093 Uiso 1 calc R . .
C64 C 0.0660(6) 0.3628(4) 0.0470(4) 0.066(2) Uani 1 d . . .
H64 H 0.0061 0.3461 0.0522 0.079 Uiso 1 calc R . .
C65 C 0.1120(5) 0.4043(4) 0.0941(3) 0.0503(18) Uani 1 d . . .
H65 H 0.0822 0.4153 0.1306 0.060 Uiso 1 calc R . .
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 O1 2.173(4) . ?
Ru1 O2 2.200(4) . ?
Ru1 P3 2.3106(17) . ?
Ru1 P1 2.3264(18) . ?
Ru1 P2 2.4177(17) . ?
Ru1 P4 2.4808(17) . ?
Ru1 C1 2.546(6) . ?
Fe1 C9 2.013(8) . ?
Fe1 C8 2.019(8) . ?
Fe1 C3 2.027(7) . ?
Fe1 C10 2.033(7) . ?
Fe1 C4 2.040(7) . ?
Fe1 C7 2.041(7) . ?
Fe1 C11 2.046(7) . ?
Fe1 C2 2.047(6) . ?
Fe1 C5 2.050(8) . ?
Fe1 C6 2.056(7) . ?
P1 C12 1.819(6) . ?
P1 C15 1.841(6) . ?
P1 C21 1.843(7) . ?
P2 C27 1.837(7) . ?
P2 C14 1.839(6) . ?
P2 C33 1.855(7) . ?
P3 C39 1.838(6) . ?
P3 C48 1.846(7) . ?
P3 C42 1.849(7) . ?
P4 C41 1.830(6) . ?
P4 C54 1.836(6) . ?
P4 C60 1.843(7) . ?
P5 F5B 1.556(8) . ?
P5 F6A 1.563(8) . ?
P5 F1A 1.565(8) . ?
P5 F3B 1.568(8) . ?
P5 F3A 1.572(8) . ?
P5 F1B 1.576(8) . ?
P5 F6B 1.582(9) . ?
P5 F4A 1.582(8) . ?
P5 F2A 1.584(8) . ?
P5 F2B 1.600(7) . ?
P5 F4B 1.608(8) . ?
P5 F5A 1.641(7) . ?
O1 C1 1.275(7) . ?
O2 C1 1.277(7) . ?
C1 C2 1.437(8) . ?
C2 C3 1.436(9) . ?
C2 C6 1.455(9) . ?
C3 C4 1.412(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.427(11) . ?
C4 H4 0.9300 . ?
C5 C6 1.410(10) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C11 1.398(10) . ?
C7 C8 1.418(11) . ?
C7 H7 0.9300 . ?
C8 C9 1.408(11) . ?
C8 H8 0.9300 . ?
C9 C10 1.368(11) . ?
C9 H9 0.9300 . ?
C10 C11 1.405(10) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.523(9) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.534(9) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C20 1.398(9) . ?
C15 C16 1.401(9) . ?
C16 C17 1.372(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.397(11) . ?
C17 H17 0.9300 . ?
C18 C19 1.360(11) . ?
C18 H18 0.9300 . ?
C19 C20 1.382(9) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.388(9) . ?
C21 C26 1.409(9) . ?
C22 C23 1.384(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.362(10) . ?
C23 H23 0.9300 . ?
C24 C25 1.357(10) . ?
C24 H24 0.9300 . ?
C25 C26 1.384(10) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.397(9) . ?
C27 C32 1.409(9) . ?
C28 C29 1.405(9) . ?
C28 H28 0.9300 . ?
C29 C30 1.378(10) . ?
C29 H29 0.9300 . ?
C30 C31 1.379(11) . ?
C30 H30 0.9300 . ?
C31 C32 1.382(9) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C38 1.385(9) . ?
C33 C34 1.387(10) . ?
C34 C35 1.385(10) . ?
C34 H34 0.9300 . ?
C35 C36 1.370(12) . ?
C35 H35 0.9300 . ?
C36 C37 1.364(13) . ?
C36 H36 0.9300 . ?
C37 C38 1.378(11) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C40 1.519(8) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C41 1.536(9) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C43 1.371(10) . ?
C42 C47 1.395(10) . ?
C43 C44 1.386(11) . ?
C43 H43 0.9300 . ?
C44 C45 1.354(13) . ?
C44 H44 0.9300 . ?
C45 C46 1.364(13) . ?
C45 H45 0.9300 . ?
C46 C47 1.388(10) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C48 C49 1.377(9) . ?
C48 C53 1.401(9) . ?
C49 C50 1.382(10) . ?
C49 H49 0.9300 . ?
C50 C51 1.345(11) . ?
C50 H50 0.9300 . ?
C51 C52 1.389(12) . ?
C51 H51 0.9300 . ?
C52 C53 1.381(10) . ?
C52 H52 0.9300 . ?
C53 H53 0.9300 . ?
C54 C59 1.395(10) . ?
C54 C55 1.399(9) . ?
C55 C56 1.401(10) . ?
C55 H55 0.9300 . ?
C56 C57 1.358(11) . ?
C56 H56 0.9300 . ?
C57 C58 1.374(12) . ?
C57 H57 0.9300 . ?
C58 C59 1.390(10) . ?
C58 H58 0.9300 . ?
C59 H59 0.9300 . ?
C60 C61 1.378(9) . ?
C60 C65 1.388(9) . ?
C61 C62 1.368(10) . ?
C61 H61 0.9300 . ?
C62 C63 1.373(12) . ?
C62 H62 0.9300 . ?
C63 C64 1.367(11) . ?
C63 H63 0.9300 . ?
C64 C65 1.385(9) . ?
C64 H64 0.9300 . ?
C65 H65 0.9300 . ?
