data_7000011
_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         'C23 H28 Fe O4 Ru'
_chemical_formula_sum            'C23 H28 Fe O4 Ru'
_chemical_formula_weight         525.37
_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
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'
_cell_length_a                   9.0302(12)
_cell_length_b                   15.942(3)
_cell_length_c                   15.4674(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.577(12)
_cell_angle_gamma                90.00
_cell_volume                     2225.8(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    51
_cell_measurement_theta_min      4.69
_cell_measurement_theta_max      12.37
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_method    none
_exptl_crystal_F_000             1072
_exptl_absorpt_coefficient_mu    1.355
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_correction_T_min  0.626
_exptl_absorpt_correction_T_max  0.761
_exptl_absorpt_process_details   'XPREP (Bruker-AXS, 1996)'
_diffrn_ambient_temperature      193(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  'Bruker P4'
_diffrn_measurement_method       '2\q scans'
_diffrn_standards_number         3
_diffrn_standards_interval_count 97
_diffrn_standards_decay_%        0
_diffrn_reflns_number            4405
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0408
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.83
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3287
_reflns_number_gt                2777
_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^)+(0.0253P)^2^+3.4292P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3287
_refine_ls_number_parameters     273
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0318
_refine_ls_wR_factor_ref         0.0758
_refine_ls_wR_factor_gt          0.0708
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_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
Fe Fe 0.45275(6) 0.15054(3) 0.34159(3) 0.01839(15) Uani 1 1 d . . .
Ru Ru 0.33501(3) 0.12588(2) 0.184826(18) 0.01975(11) Uani 1 1 d . . .
C1 C 0.3312(5) 0.0107(3) 0.1778(3) 0.0366(11) Uani 1 1 d . . .
C2 C 0.2595(4) 0.1152(3) 0.3066(2) 0.0278(10) Uani 1 1 d . . .
C3 C 0.5493(4) 0.1163(3) 0.2305(2) 0.0204(8) Uani 1 1 d D . .
H3 H 0.628(3) 0.147(2) 0.205(2) 0.024 Uiso 1 1 d D . .
C4 C 0.5953(4) 0.0604(3) 0.2959(2) 0.0206(9) Uani 1 1 d . . .
C5 C 0.4800(4) 0.0330(3) 0.3518(2) 0.0219(9) Uani 1 1 d . . .
C6 C 0.7591(4) 0.0427(3) 0.3193(3) 0.0282(10) Uani 1 1 d . . .
C7 C 0.8073(6) -0.0267(3) 0.2588(3) 0.0494(14) Uani 1 1 d . . .
H7A H 0.7511 -0.0779 0.2705 0.074 Uiso 1 1 calc R . .
H7B H 0.9133 -0.0377 0.2682 0.074 Uiso 1 1 calc R . .
H7C H 0.7886 -0.0094 0.1987 0.074 Uiso 1 1 calc R . .
C8 C 0.7853(5) 0.0170(4) 0.4131(3) 0.0484(14) Uani 1 1 d . . .
H8A H 0.8907 0.0048 0.4234 0.073 Uiso 1 1 calc R . .
H8B H 0.7269 -0.0333 0.4252 0.073 Uiso 1 1 calc R . .
H8C H 0.7552 0.0627 0.4511 0.073 Uiso 1 1 calc R . .
C10 C 0.3732(5) 0.2027(3) 0.4539(3) 0.0385(11) Uani 1 1 d . . .
H10 H 0.2909 0.1814 0.4839 0.046 Uiso 1 1 calc R . .
C11 C 0.3681(6) 0.2636(3) 0.3871(3) 0.0416(12) Uani 1 1 d . . .
H11 H 0.2813 0.2898 0.3638 0.050 Uiso 1 1 calc R . .
C12 C 0.5125(6) 0.2782(3) 0.3615(3) 0.0405(13) Uani 1 1 d . . .
H12 H 0.5416 0.3169 0.3184 0.049 Uiso 1 1 calc R . .
C13 C 0.6071(5) 0.2260(3) 0.4104(3) 0.0374(11) Uani 1 1 d . . .
H13 H 0.7116 0.2224 0.4059 0.045 Uiso 1 1 calc R . .
C14 C 0.5201(5) 0.1801(3) 0.4674(2) 0.0344(11) Uani 1 1 d . . .
H14 H 0.5559 0.1401 0.5085 0.041 Uiso 1 1 calc R . .
C20 C 0.3778(5) 0.2059(3) 0.0664(2) 0.0298(10) Uani 1 1 d . . .
C21 C 0.3080(5) 0.2588(3) 0.1274(2) 0.0276(10) Uani 1 1 d . . .
C22 C 0.1640(5) 0.2245(3) 0.1428(2) 0.0260(9) Uani 1 1 d . . .
C23 C 0.1449(4) 0.1527(3) 0.0921(2) 0.0251(9) Uani 1 1 d . . .
C24 C 0.2777(5) 0.1390(3) 0.0455(2) 0.0293(10) Uani 1 1 d . . .
C25 C 0.5247(6) 0.2218(4) 0.0276(3) 0.0515(14) Uani 1 1 d . . .
H25A H 0.5927 0.2455 0.0716 0.077 Uiso 1 1 calc R . .
H25B H 0.5126 0.2614 -0.0205 0.077 Uiso 1 1 calc R . .
H25C H 0.5652 0.1689 0.0063 0.077 Uiso 1 1 calc R . .
C26 C 0.3656(6) 0.3421(3) 0.1579(3) 0.0431(12) Uani 1 1 d . . .
H26A H 0.3298 0.3535 0.2159 0.065 Uiso 1 1 calc R . .
H26B H 0.3305 0.3861 0.1181 0.065 Uiso 1 1 calc R . .
H26C H 0.4741 0.3411 0.1596 0.065 Uiso 1 1 calc R . .
C27 C 0.0494(5) 0.2663(3) 0.1968(3) 0.0345(11) Uani 1 1 d . . .
H27A H 0.0037 0.3126 0.1640 0.052 Uiso 1 1 calc R . .
H27B H 0.0967 0.2882 0.2499 0.052 Uiso 1 1 calc R . .
H27C H -0.0268 0.2254 0.2115 0.052 Uiso 1 1 calc R . .
C28 C 0.0043(5) 0.1027(3) 0.0815(3) 0.0395(12) Uani 1 1 d . . .
H28A H 0.0286 0.0431 0.0760 0.059 Uiso 1 1 calc R . .
H28B H -0.0505 0.1214 0.0295 0.059 Uiso 1 1 calc R . .
H28C H -0.0568 0.1110 0.1322 0.059 Uiso 1 1 calc R . .
C29 C 0.2999(6) 0.0741(3) -0.0235(3) 0.0469(13) Uani 1 1 d . . .
H29A H 0.4061 0.0646 -0.0304 0.070 Uiso 1 1 calc R . .
H29B H 0.2555 0.0939 -0.0783 0.070 Uiso 1 1 calc R . .
H29C H 0.2524 0.0215 -0.0067 0.070 Uiso 1 1 calc R . .
O1 O 0.3262(5) -0.0604(2) 0.1659(2) 0.0664(12) Uani 1 1 d . . .
O2 O 0.1453(3) 0.0993(2) 0.33992(19) 0.0459(9) Uani 1 1 d . . .
O3 O 0.4403(3) -0.02847(18) 0.38911(18) 0.0350(7) Uani 1 1 d . . .
O4 O 0.8386(3) 0.1178(2) 0.3013(2) 0.0450(8) Uani 1 1 d . . .
H4 H 0.9277 0.1120 0.3171 0.068 Uiso 1 1 calc R . .