#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/7000013.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_7000013
_journal_name_full               'Dalton Trans.'
_journal_year                    2005
_publ_section_title
;
The synthesis of
[FeRu(CO)2(mu-CO)2(eta-C5H5)(eta-C5Me5)] and convenient entries to its
organometallic chemistry
;
loop_
_publ_author_name
'Kirsty M Anderson'
'Jonathan P.H. Charmant'
'James Dennett'
'Selby A.R. Knox'
'A. Guy Orpen'
_chemical_formula_moiety         'C30 H30 Fe O Ru'
_chemical_formula_sum            'C30 H30 Fe O Ru'
_chemical_formula_weight         563.46
_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a                   9.582(2)
_cell_length_b                   15.326(6)
_cell_length_c                   16.814(5)
_cell_angle_alpha                96.657(13)
_cell_angle_beta                 90.07(2)
_cell_angle_gamma                93.581(12)
_cell_volume                     2447.7(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8192
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_method    none
_exptl_crystal_F_000             1152
_exptl_absorpt_coefficient_mu    1.230
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.660
_exptl_absorpt_correction_T_max  0.880
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 8.192
_diffrn_standards_decay_%        0
_diffrn_reflns_number            25363
_diffrn_reflns_av_R_equivalents  0.0741
_diffrn_reflns_av_sigmaI/netI    0.1231
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.70
_diffrn_reflns_theta_max         27.62
_reflns_number_total             11032
_reflns_number_gt                6594
_reflns_threshold_expression     >2\s(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0159P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         11032
_refine_ls_number_parameters     605
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1025
_refine_ls_R_factor_gt           0.0452
_refine_ls_wR_factor_ref         0.0744
_refine_ls_wR_factor_gt          0.0622
_refine_ls_goodness_of_fit_ref   0.903
_refine_ls_restrained_S_all      0.903
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
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 0.15762(4) 0.24413(2) 0.491922(19) 0.01924(9) Uani 1 1 d . . .
Ru2 Ru 0.71057(4) 0.21606(2) 0.984670(19) 0.02046(9) Uani 1 1 d . . .
Fe3 Fe -0.09182(6) 0.24081(4) 0.47586(3) 0.02295(16) Uani 1 1 d . . .
Fe4 Fe 0.53675(6) 0.13099(4) 0.90197(3) 0.01896(15) Uani 1 1 d . . .
C1 C 0.0459(4) 0.2333(3) 0.3935(2) 0.0221(10) Uani 1 1 d . . .
C2 C 0.0091(4) 0.2980(3) 0.5721(2) 0.0227(10) Uani 1 1 d . . .
C3 C 0.0035(4) 0.2117(3) 0.5738(2) 0.0224(10) Uani 1 1 d . . .
C4 C -0.0228(4) 0.1464(3) 0.6304(2) 0.0241(10) Uani 1 1 d . . .
C5 C -0.0885(5) 0.1716(3) 0.7021(2) 0.0358(12) Uani 1 1 d . . .
H5A H -0.1171 0.2300 0.7134 0.043 Uiso 1 1 calc R . .
C6 C -0.1128(5) 0.1119(3) 0.7574(3) 0.0446(14) Uani 1 1 d . . .
H6A H -0.1577 0.1294 0.8065 0.054 Uiso 1 1 calc R . .
C7 C -0.0718(5) 0.0274(4) 0.7410(3) 0.0435(14) Uani 1 1 d . . .
H7A H -0.0872 -0.0131 0.7792 0.052 Uiso 1 1 calc R . .
C8 C -0.0094(5) 0.0016(3) 0.6704(3) 0.0459(14) Uani 1 1 d . . .
H8A H 0.0184 -0.0569 0.6593 0.055 Uiso 1 1 calc R . .
C9 C 0.0138(5) 0.0607(3) 0.6144(3) 0.0349(12) Uani 1 1 d . . .
H9A H 0.0552 0.0418 0.5646 0.042 Uiso 1 1 calc R . .
C10 C 0.0108(5) 0.3814(3) 0.6238(2) 0.0247(10) Uani 1 1 d . . .
C11 C -0.0302(5) 0.4568(3) 0.5935(3) 0.0361(12) Uani 1 1 d . . .
H11I H -0.0624 0.4529 0.5397 0.043 Uiso 1 1 calc R . .
C12 C -0.0249(5) 0.5364(3) 0.6400(3) 0.0484(14) Uani 1 1 d . . .
H12B H -0.0551 0.5869 0.6187 0.058 Uiso 1 1 calc R . .
C13 C 0.0242(5) 0.5432(4) 0.7174(4) 0.0559(17) Uani 1 1 d . . .
H13D H 0.0304 0.5987 0.7492 0.067 Uiso 1 1 calc R . .
C14 C 0.0647(5) 0.4687(4) 0.7491(3) 0.0450(14) Uani 1 1 d . . .
H14A H 0.0976 0.4732 0.8029 0.054 Uiso 1 1 calc R . .
C15 C 0.0573(5) 0.3890(3) 0.7029(3) 0.0323(11) Uani 1 1 d . . .
H15A H 0.0841 0.3383 0.7251 0.039 Uiso 1 1 calc R . .
C16 C -0.2891(5) 0.1951(4) 0.5088(3) 0.0500(15) Uani 1 1 d . . .
H16A H -0.3108 0.1613 0.5552 0.060 Uiso 1 1 calc R . .
C17 C -0.2606(5) 0.1592(4) 0.4318(4) 0.0485(14) Uani 1 1 d . . .
H17A H -0.2591 0.0951 0.4125 0.058 Uiso 1 1 calc R . .
C18 C -0.2406(5) 0.2278(4) 0.3853(3) 0.0462(15) Uani 1 1 d . . .
H18A H -0.2208 0.2215 0.3266 0.055 Uiso 1 1 calc R . .
C19 C -0.2532(5) 0.3067(4) 0.4335(4) 0.0526(16) Uani 1 1 d . . .
H19A H -0.2453 0.3668 0.4157 0.063 Uiso 1 1 calc R . .
C20 C -0.2839(5) 0.2867(4) 0.5104(3) 0.0554(17) Uani 1 1 d . . .
H20A H -0.3017 0.3300 0.5580 0.066 Uiso 1 1 calc R . .
C21 C 0.3470(4) 0.1730(3) 0.5081(3) 0.0260(10) Uani 1 1 d . . .
C22 C 0.3523(4) 0.2001(3) 0.4303(2) 0.0277(11) Uani 1 1 d . . .
C23 C 0.3573(4) 0.2926(3) 0.4375(2) 0.0238(10) Uani 1 1 d . . .
C24 C 0.3535(4) 0.3246(3) 0.5199(2) 0.0250(11) Uani 1 1 d . . .
C25 C 0.3517(4) 0.2501(3) 0.5648(2) 0.0215(10) Uani 1 1 d . . .
C26 C 0.3568(5) 0.0803(3) 0.5291(3) 0.0469(14) Uani 1 1 d . . .
H26A H 0.4553 0.0669 0.5315 0.070 Uiso 1 1 calc R . .
H26B H 0.3079 0.0388 0.4881 0.070 Uiso 1 1 calc R . .
H26C H 0.3136 0.0752 0.5813 0.070 Uiso 1 1 calc R . .
C27 C 0.3610(5) 0.1398(3) 0.3535(3) 0.0498(15) Uani 1 1 d . . .
H27A H 0.4593 0.1345 0.3387 0.075 Uiso 1 1 calc R . .
H27B H 0.3113 0.1641 0.3109 0.075 Uiso 1 1 calc R . .
H27C H 0.3180 0.0816 0.3607 0.075 Uiso 1 1 calc R . .
C28 C 0.3721(5) 0.3485(3) 0.3701(2) 0.0436(14) Uani 1 1 d . . .
H28A H 0.4714 0.3589 0.3580 0.065 Uiso 1 1 calc R . .
H28B H 0.3313 0.4050 0.3856 0.065 Uiso 1 1 calc R . .
H28C H 0.3233 0.3183 0.3225 0.065 Uiso 1 1 calc R . .
C29 C 0.3644(5) 0.4193(3) 0.5553(3) 0.0387(13) Uani 1 1 d . . .
H29A H 0.4631 0.4389 0.5641 0.058 Uiso 1 1 calc R . .
H29B H 0.3151 0.4255 0.6064 0.058 Uiso 1 1 calc R . .
H29C H 0.3222 0.4553 0.5184 0.058 Uiso 1 1 calc R . .
C30 C 0.3562(5) 0.2530(3) 0.6537(2) 0.0356(12) Uani 1 1 d . . .
H30A H 0.4532 0.2504 0.6715 0.053 Uiso 1 1 calc R . .
H30B H 0.2996 0.2027 0.6699 0.053 Uiso 1 1 calc R . .
H30C H 0.3188 0.3078 0.6781 0.053 Uiso 1 1 calc R . .
C101 C 0.7080(4) 0.0919(3) 0.9414(2) 0.0230(10) Uani 1 1 d . . .
C102 C 0.4954(4) 0.2359(3) 0.9768(2) 0.0193(10) Uani 1 1 d . . .
C103 C 0.5600(4) 0.2609(3) 0.9116(2) 0.0194(10) Uani 1 1 d . . .
C104 C 0.5578(4) 0.3272(3) 0.8553(2) 0.0198(9) Uani 1 1 d . . .
C105 C 0.4443(5) 0.3794(3) 0.8499(2) 0.0260(11) Uani 1 1 d . . .
H10A H 0.3645 0.3716 0.8824 0.031 Uiso 1 1 calc R . .
C106 C 0.4482(5) 0.4423(3) 0.7970(2) 0.0346(12) Uani 1 1 d . . .
H10B H 0.3700 0.4767 0.7924 0.041 Uiso 1 1 calc R . .
C107 C 0.5641(5) 0.4555(3) 0.7513(3) 0.0353(12) Uani 1 1 d . . .
H10C H 0.5679 0.5008 0.7172 0.042 Uiso 1 1 calc R . .
C108 C 0.6754(5) 0.4031(3) 0.7545(2) 0.0347(12) Uani 1 1 d . . .
H10D H 0.7544 0.4108 0.7214 0.042 Uiso 1 1 calc R . .
C109 C 0.6711(5) 0.3390(3) 0.8065(2) 0.0296(11) Uani 1 1 d . . .
H10E H 0.7474 0.3026 0.8084 0.035 Uiso 1 1 calc R . .
C110 C 0.3962(4) 0.2603(3) 1.0397(2) 0.0199(10) Uani 1 1 d . . .
C111 C 0.3512(4) 0.3460(3) 1.0526(2) 0.0280(11) Uani 1 1 d . . .
H11A H 0.3849 0.3893 1.0200 0.034 Uiso 1 1 calc R . .
C112 C 0.2566(5) 0.3675(3) 1.1138(3) 0.0390(13) Uani 1 1 d . . .
H11B H 0.2251 0.4254 1.1225 0.047 Uiso 1 1 calc R . .
C113 C 0.2089(5) 0.3051(4) 1.1616(3) 0.0414(13) Uani 1 1 d . . .
H11C H 0.1450 0.3200 1.2034 0.050 Uiso 1 1 calc R . .
C114 C 0.2538(5) 0.2209(4) 1.1488(2) 0.0370(13) Uani 1 1 d . . .
H11D H 0.2200 0.1779 1.1817 0.044 Uiso 1 1 calc R . .
C115 C 0.3466(4) 0.1990(3) 1.0893(2) 0.0260(11) Uani 1 1 d . . .
H11E H 0.3777 0.1410 1.0817 0.031 Uiso 1 1 calc R . .
C116 C 0.4799(5) 0.0891(3) 0.7845(2) 0.0316(12) Uani 1 1 d . . .
H11F H 0.5201 0.1125 0.7357 0.038 Uiso 1 1 calc R . .
C117 C 0.3630(5) 0.1193(3) 0.8279(3) 0.0331(12) Uani 1 1 d . . .
H11G H 0.3061 0.1687 0.8156 0.040 Uiso 1 1 calc R . .
C118 C 0.3384(5) 0.0668(3) 0.8914(3) 0.0292(11) Uani 1 1 d . . .
H11H H 0.2620 0.0729 0.9317 0.035 Uiso 1 1 calc R . .
C119 C 0.4395(5) 0.0044(3) 0.8871(2) 0.0258(11) Uani 1 1 d . . .
H11J H 0.4483 -0.0417 0.9240 0.031 Uiso 1 1 calc R . .
C120 C 0.5270(5) 0.0180(3) 0.8215(2) 0.0283(11) Uani 1 1 d . . .
H12A H 0.6080 -0.0173 0.8038 0.034 Uiso 1 1 calc R . .
C122 C 0.9333(5) 0.2195(3) 1.0189(3) 0.0339(12) Uani 1 1 d . . .
C123 C 0.8529(5) 0.2118(3) 1.0896(2) 0.0282(11) Uani 1 1 d . . .
C124 C 0.7734(5) 0.2870(3) 1.1023(2) 0.0276(11) Uani 1 1 d . . .
C125 C 0.8078(5) 0.3418(3) 1.0414(2) 0.0289(11) Uani 1 1 d . . .
C121 C 0.9047(5) 0.2997(3) 0.9895(3) 0.0337(12) Uani 1 1 d . . .
C126 C 0.9838(5) 0.3388(4) 0.9230(3) 0.0603(18) Uani 1 1 d . . .
H12C H 1.0722 0.3680 0.9441 0.090 Uiso 1 1 calc R . .
H12D H 0.9274 0.3818 0.9012 0.090 Uiso 1 1 calc R . .
H12E H 1.0031 0.2919 0.8804 0.090 Uiso 1 1 calc R . .
C127 C 1.0353(5) 0.1566(4) 0.9832(3) 0.0537(16) Uani 1 1 d . . .
H12F H 1.1307 0.1807 0.9963 0.081 Uiso 1 1 calc R . .
H12G H 1.0228 0.1475 0.9249 0.081 Uiso 1 1 calc R . .
H12H H 1.0193 0.1002 1.0049 0.081 Uiso 1 1 calc R . .
C128 C 0.8560(5) 0.1403(3) 1.1425(3) 0.0426(13) Uani 1 1 d . . .
H12I H 0.9262 0.1568 1.1849 0.064 Uiso 1 1 calc R . .
H12J H 0.8801 0.0856 1.1108 0.064 Uiso 1 1 calc R . .
H12K H 0.7639 0.1315 1.1666 0.064 Uiso 1 1 calc R . .
C129 C 0.6771(5) 0.3077(3) 1.1713(2) 0.0402(13) Uani 1 1 d . . .
H12L H 0.7307 0.3391 1.2167 0.060 Uiso 1 1 calc R . .
H12M H 0.6331 0.2529 1.1870 0.060 Uiso 1 1 calc R . .
H12N H 0.6047 0.3448 1.1554 0.060 Uiso 1 1 calc R . .
C130 C 0.7516(6) 0.4296(3) 1.0336(3) 0.0510(15) Uani 1 1 d . . .
H13A H 0.8166 0.4765 1.0591 0.076 Uiso 1 1 calc R . .
H13B H 0.6604 0.4330 1.0597 0.076 Uiso 1 1 calc R . .
H13E H 0.7410 0.4368 0.9768 0.076 Uiso 1 1 calc R . .
O101 O 0.7688(3) 0.02623(19) 0.93909(16) 0.0303(7) Uani 1 1 d . . .
O1 O 0.0552(3) 0.22718(19) 0.32193(16) 0.0321(8) Uani 1 1 d . . .