data_7000010
_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         'C19 H20 Fe O4 Ru'
_chemical_formula_sum            'C19 H20 Fe O4 Ru'
_chemical_formula_weight         469.27
_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'
_cell_length_a                   16.855(5)
_cell_length_b                   11.632(2)
_cell_length_c                   9.278(2)
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_volume                     1819.0(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7949
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_density_method    none
_exptl_crystal_F_000             944
_exptl_absorpt_coefficient_mu    1.647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.707
_exptl_absorpt_correction_T_max  0.850
_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       'Frames, each covering 0.3 \% in \w'
_diffrn_detector_area_resol_mean 8.192
_diffrn_standards_decay_%        0
_diffrn_reflns_number            11074
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.42
_diffrn_reflns_theta_max         27.48
_reflns_number_total             2182
_reflns_number_gt                1862
_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^)+(0.0330P)^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     SHELXL
_refine_ls_extinction_coef       0.00085(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         2182
_refine_ls_number_parameters     131
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0206
_refine_ls_wR_factor_ref         0.0534
_refine_ls_wR_factor_gt          0.0512
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_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
Fe2 Fe 0.83307(3) 0.2500 0.78686(4) 0.03048(11) Uani 1 2 d S . .
Ru1 Ru 0.914818(12) 0.2500 1.03112(2) 0.01847(8) Uani 1 2 d S . .
C1 C 0.91712(12) 0.15011(16) 1.2403(2) 0.0266(4) Uani 1 1 d . . .
C2 C 0.83808(12) 0.18873(16) 1.21957(19) 0.0248(4) Uani 1 1 d . . .
C3 C 0.96667(16) 0.2500 1.2515(3) 0.0280(6) Uani 1 2 d S . .
C4 C 0.94298(18) 0.0277(2) 1.2574(3) 0.0544(7) Uani 1 1 d . . .
H4A H 0.9347 0.0034 1.3575 0.082 Uiso 1 1 calc R . .
H4B H 0.9994 0.0210 1.2332 0.082 Uiso 1 1 calc R . .
H4C H 0.9118 -0.0215 1.1930 0.082 Uiso 1 1 calc R . .
C5 C 0.76595(14) 0.1126(2) 1.2122(2) 0.0476(6) Uani 1 1 d . . .
H5A H 0.7249 0.1501 1.1539 0.071 Uiso 1 1 calc R . .
H5B H 0.7456 0.0994 1.3098 0.071 Uiso 1 1 calc R . .
H5C H 0.7803 0.0389 1.1683 0.071 Uiso 1 1 calc R . .
C6 C 1.0535(2) 0.2500 1.2843(4) 0.0564(11) Uani 1 2 d S . .
H6A H 1.0616 0.2664 1.3868 0.085 Uiso 0.50 1 calc PR . .
H6B H 1.0800 0.3091 1.2263 0.085 Uiso 0.50 1 calc PR . .
H6C H 1.0760 0.1745 1.2611 0.085 Uiso 0.50 1 calc PR . .
C7 C 0.8708(2) 0.1520(3) 0.6060(2) 0.0705(10) Uani 1 1 d . . .
H7 H 0.8877 0.0741 0.6090 0.085 Uiso 1 1 calc R . .
C8 C 0.9201(3) 0.2500 0.6211(4) 0.097(2) Uani 1 2 d S . .
H8 H 0.9757 0.2500 0.6381 0.117 Uiso 1 2 calc SR . .
C9 C 0.79440(17) 0.1898(2) 0.5860(2) 0.0468(6) Uani 1 1 d . . .
H9 H 0.7491 0.1422 0.5742 0.056 Uiso 1 1 calc R . .
C10 C 0.87051(11) 0.12258(19) 0.9067(2) 0.0287(4) Uani 1 1 d . . .
O10 O 0.86575(10) 0.02221(13) 0.90956(17) 0.0418(4) Uani 1 1 d . . .
C11 C 0.7384(2) 0.2500 0.8628(3) 0.0430(8) Uani 1 2 d S . .
O11 O 0.67406(15) 0.2500 0.9060(3) 0.0697(9) Uani 1 2 d S . .
C12 C 1.01416(17) 0.2500 0.9403(3) 0.0264(6) Uani 1 2 d S . .
O12 O 1.07733(12) 0.2500 0.8936(3) 0.0425(6) Uani 1 2 d S . .