data_7000014
_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         'C24 H26 Fe O7 Ru'
_chemical_formula_sum            'C24 H26 Fe O7 Ru'
_chemical_formula_weight         583.37
_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
_cell_length_a                   8.514(3)
_cell_length_b                   14.590(5)
_cell_length_c                   18.653(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2317.1(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_method    none
_exptl_crystal_F_000             1184
_exptl_absorpt_coefficient_mu    1.321
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.605
_exptl_absorpt_correction_T_max  0.990
_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            15211
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_sigmaI/netI    0.0774
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.77
_diffrn_reflns_theta_max         27.55
_reflns_number_total             5317
_reflns_number_gt                4118
_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^)+(0.0652P)^2^+0.0000P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.60(3)
_refine_ls_number_reflns         5317
_refine_ls_number_parameters     306
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0500
_refine_ls_wR_factor_ref         0.1139
_refine_ls_wR_factor_gt          0.1091
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_restrained_S_all      0.959
_refine_ls_shift/su_max          0.000
_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
Ru Ru 0.83099(5) -0.05963(3) 0.11420(2) 0.02420(12) Uani 1 1 d . . .
Fe Fe 0.87997(10) 0.09478(6) 0.18264(5) 0.0289(2) Uani 1 1 d . . .
C1 C 1.0760(8) 0.0783(4) 0.2085(3) 0.0299(14) Uani 1 1 d . . .
C2 C 0.8382(8) -0.0281(4) 0.2193(3) 0.0356(14) Uani 1 1 d . . .
C3 C 1.0317(7) -0.1086(4) 0.1222(3) 0.0298(13) Uani 1 1 d . . .
C4 C 0.9435(7) 0.0580(4) 0.0878(3) 0.0285(12) Uani 1 1 d . . .
C5 C 1.0301(8) 0.0932(4) 0.0361(3) 0.0299(14) Uani 1 1 d . . .
C6 C 1.0807(7) 0.0415(4) -0.0268(3) 0.0331(14) Uani 1 1 d . . .
C7 C 1.2295(13) 0.0448(5) -0.1341(4) 0.069(3) Uani 1 1 d . . .
H7A H 1.2956 -0.0063 -0.1182 0.104 Uiso 1 1 calc R . .
H7B H 1.2922 0.0872 -0.1631 0.104 Uiso 1 1 calc R . .
H7C H 1.1423 0.0211 -0.1630 0.104 Uiso 1 1 calc R . .
C8 C 1.0966(8) 0.1898(4) 0.0440(3) 0.0324(14) Uani 1 1 d . . .
C9 C 1.2799(9) 0.2813(4) 0.1034(4) 0.0460(18) Uani 1 1 d . . .
H9A H 1.3243 0.3061 0.0590 0.069 Uiso 1 1 calc R . .
H9B H 1.3629 0.2758 0.1396 0.069 Uiso 1 1 calc R . .
H9C H 1.1977 0.3225 0.1211 0.069 Uiso 1 1 calc R . .
C10 C 0.6993(7) -0.1924(4) 0.1081(4) 0.0405(16) Uani 1 1 d . . .
C11 C 0.5875(7) -0.1255(4) 0.1292(4) 0.0322(15) Uani 1 1 d . . .
C12 C 0.5737(6) -0.0595(4) 0.0732(3) 0.0278(12) Uani 1 1 d . . .
C13 C 0.6761(8) -0.0868(4) 0.0152(3) 0.0363(14) Uani 1 1 d . . .
C14 C 0.7555(8) -0.1685(5) 0.0377(4) 0.0444(18) Uani 1 1 d . . .
C15 C 0.7374(10) -0.2771(5) 0.1504(6) 0.071(3) Uani 1 1 d . . .
H15A H 0.7523 -0.2608 0.2009 0.107 Uiso 1 1 calc R . .
H15B H 0.8340 -0.3048 0.1317 0.107 Uiso 1 1 calc R . .
H15C H 0.6509 -0.3210 0.1462 0.107 Uiso 1 1 calc R . .
C16 C 0.4958(8) -0.1254(5) 0.1978(4) 0.0484(19) Uani 1 1 d . . .
H16A H 0.4099 -0.1698 0.1944 0.073 Uiso 1 1 calc R . .
H16B H 0.4526 -0.0641 0.2062 0.073 Uiso 1 1 calc R . .
H16C H 0.5652 -0.1422 0.2376 0.073 Uiso 1 1 calc R . .
C17 C 0.4510(8) 0.0129(5) 0.0659(4) 0.0407(17) Uani 1 1 d . . .
H17A H 0.4936 0.0646 0.0385 0.061 Uiso 1 1 calc R . .
H17B H 0.4191 0.0340 0.1136 0.061 Uiso 1 1 calc R . .
H17C H 0.3598 -0.0124 0.0407 0.061 Uiso 1 1 calc R . .
C18 C 0.6826(10) -0.0423(6) -0.0555(3) 0.058(2) Uani 1 1 d . . .
H18A H 0.5974 -0.0657 -0.0857 0.088 Uiso 1 1 calc R . .
H18B H 0.7838 -0.0556 -0.0782 0.088 Uiso 1 1 calc R . .
H18C H 0.6709 0.0241 -0.0496 0.088 Uiso 1 1 calc R . .
C19 C 0.8615(9) -0.2251(5) -0.0082(5) 0.073(3) Uani 1 1 d . . .
H19A H 0.9393 -0.2560 0.0220 0.109 Uiso 1 1 calc R . .
H19B H 0.9154 -0.1854 -0.0427 0.109 Uiso 1 1 calc R . .
H19C H 0.7994 -0.2710 -0.0340 0.109 Uiso 1 1 calc R . .
C20 C 0.8074(11) 0.1824(5) 0.2645(4) 0.052(2) Uani 1 1 d . . .
H20 H 0.8444 0.1779 0.3124 0.063 Uiso 1 1 calc R . .
C21 C 0.6782(13) 0.1412(6) 0.2370(9) 0.117(6) Uani 1 1 d . . .
H21 H 0.6066 0.1040 0.2631 0.141 Uiso 1 1 calc R . .
C22 C 0.6673(17) 0.1621(10) 0.1651(12) 0.172(11) Uani 1 1 d . . .
H22 H 0.5902 0.1394 0.1328 0.207 Uiso 1 1 calc R . .
C23 C 0.7844(17) 0.2202(6) 0.1484(5) 0.094(5) Uani 1 1 d . . .
H23 H 0.8016 0.2478 0.1030 0.113 Uiso 1 1 calc R . .
C24 C 0.8759(9) 0.2327(4) 0.2094(4) 0.0475(19) Uani 1 1 d . . .
H24 H 0.9682 0.2690 0.2127 0.057 Uiso 1 1 calc R . .
O1 O 1.2042(5) 0.0677(3) 0.2261(2) 0.0386(10) Uani 1 1 d . . .
O2 O 0.8234(6) -0.0631(3) 0.2750(2) 0.0465(11) Uani 1 1 d . . .
O3 O 1.1530(5) -0.1418(3) 0.1244(3) 0.0465(12) Uani 1 1 d . . .
O4 O 1.0579(6) -0.0398(3) -0.0382(3) 0.0434(12) Uani 1 1 d . . .
O5 O 1.1673(8) 0.0929(3) -0.0717(2) 0.0506(13) Uani 1 1 d . . .
O6 O 1.0509(9) 0.2562(3) 0.0135(3) 0.073(2) Uani 1 1 d . . .
O7 O 1.2137(5) 0.1928(3) 0.0897(2) 0.0371(11) Uani 1 1 d . . .