data_7000016
_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 H27 Fe O3 Ru, B F4'
_chemical_formula_sum            'C23 H27 B F4 Fe O3 Ru'
_chemical_formula_weight         595.18
_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P c'
_symmetry_space_group_name_Hall  'P -2yc'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
_cell_length_a                   9.2935(19)
_cell_length_b                   9.918(2)
_cell_length_c                   13.163(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.62(3)
_cell_angle_gamma                90.00
_cell_volume                     1174.0(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    189
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             600
_exptl_absorpt_coefficient_mu    1.315
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.866
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_diffrn_ambient_temperature      293(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 SMART CCD'
_diffrn_measurement_method       'Frames each covering 0.3 deg in \w'
_diffrn_detector_area_resol_mean 8.192
_diffrn_standards_decay_%        0
_diffrn_reflns_number            7145
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.05
_diffrn_reflns_theta_max         27.49
_reflns_number_total             3607
_reflns_number_gt                3317
_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^)+(0.0153P)^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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.043(19)
_refine_ls_number_reflns         3607
_refine_ls_number_parameters     309
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0204
_refine_ls_wR_factor_ref         0.0404
_refine_ls_wR_factor_gt          0.0396
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_restrained_S_all      0.943
_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 0.63720(5) 0.16738(5) 0.28343(4) 0.01576(12) Uani 1 1 d . . .
Ru Ru 0.36415(2) 0.27395(2) 0.217390(19) 0.01329(6) Uani 1 1 d . . .
C1 C 0.6067(4) 0.0446(4) 0.3723(3) 0.0246(10) Uani 1 1 d . . .
C2 C 0.4792(4) 0.0982(4) 0.1787(3) 0.0196(8) Uani 1 1 d . . .
C3 C 0.4141(4) 0.3549(4) 0.1016(3) 0.0235(8) Uani 1 1 d . . .
C4 C 0.5468(3) 0.3080(3) 0.3512(3) 0.0152(7) Uani 1 1 d D . .
H4 H 0.527(3) 0.296(3) 0.4205(17) 0.018 Uiso 1 1 d D . .
C5 C 0.5154(3) 0.4300(3) 0.3024(3) 0.0174(7) Uani 1 1 d . . .
C6 C 0.5433(4) 0.5602(3) 0.2959(3) 0.0196(7) Uani 1 1 d . . .
C7 C 0.6743(4) 0.6198(3) 0.3743(3) 0.0292(9) Uani 1 1 d . . .
H7A H 0.6450 0.7025 0.4012 0.044 Uiso 1 1 calc R . .
H7B H 0.7528 0.6374 0.3408 0.044 Uiso 1 1 calc R . .
H7C H 0.7086 0.5574 0.4311 0.044 Uiso 1 1 calc R . .
C8 C 0.4560(4) 0.6551(4) 0.2151(3) 0.0348(10) Uani 1 1 d . . .
H8A H 0.5186 0.6893 0.1731 0.052 Uiso 1 1 calc R . .
H8B H 0.4204 0.7287 0.2495 0.052 Uiso 1 1 calc R . .
H8C H 0.3731 0.6082 0.1710 0.052 Uiso 1 1 calc R . .
C10 C 0.8313(4) 0.2841(4) 0.3204(3) 0.0282(9) Uani 1 1 d . . .
H10 H 0.8481 0.3549 0.3683 0.034 Uiso 1 1 calc R . .
C11 C 0.7687(4) 0.2955(4) 0.2131(3) 0.0284(9) Uani 1 1 d . . .
H11 H 0.7362 0.3745 0.1765 0.034 Uiso 1 1 calc R . .
C12 C 0.7639(4) 0.1655(5) 0.1706(4) 0.0396(12) Uani 1 1 d . . .
H12 H 0.7269 0.1435 0.1001 0.047 Uiso 1 1 calc R . .
C13 C 0.8228(4) 0.0751(4) 0.2503(4) 0.0354(11) Uani 1 1 d . . .
H13 H 0.8330 -0.0175 0.2430 0.042 Uiso 1 1 calc R . .
C14 C 0.8647(4) 0.1493(4) 0.3445(3) 0.0289(10) Uani 1 1 d . . .
H14 H 0.9070 0.1144 0.4109 0.035 Uiso 1 1 calc R . .
C20 C 0.1983(4) 0.1289(4) 0.2617(3) 0.0197(9) Uani 1 1 d . . .
C21 C 0.2134(3) 0.2455(3) 0.3269(3) 0.0175(8) Uani 1 1 d . . .
C22 C 0.1653(3) 0.3616(3) 0.2600(3) 0.0171(7) Uani 1 1 d . . .
C23 C 0.1220(4) 0.3138(4) 0.1541(3) 0.0198(9) Uani 1 1 d . . .
C24 C 0.1450(4) 0.1711(4) 0.1547(3) 0.0220(9) Uani 1 1 d . . .
C25 C 0.2227(4) -0.0146(4) 0.2989(3) 0.0301(10) Uani 1 1 d . . .
H25A H 0.1289 -0.0550 0.2991 0.045 Uiso 1 1 calc R . .
H25B H 0.2866 -0.0162 0.3687 0.045 Uiso 1 1 calc R . .
H25C H 0.2683 -0.0643 0.2527 0.045 Uiso 1 1 calc R . .
C26 C 0.2552(4) 0.2489(3) 0.4445(3) 0.0259(8) Uani 1 1 d . . .
H26A H 0.1674 0.2390 0.4697 0.039 Uiso 1 1 calc R . .
H26B H 0.3022 0.3334 0.4682 0.039 Uiso 1 1 calc R . .
H26C H 0.3227 0.1764 0.4710 0.039 Uiso 1 1 calc R . .
C27 C 0.1496(4) 0.5007(3) 0.2976(3) 0.0241(8) Uani 1 1 d . . .
H27A H 0.2324 0.5211 0.3557 0.036 Uiso 1 1 calc R . .
H27B H 0.0589 0.5075 0.3196 0.036 Uiso 1 1 calc R . .
H27C H 0.1472 0.5636 0.2417 0.036 Uiso 1 1 calc R . .
C28 C 0.0524(4) 0.3975(4) 0.0596(3) 0.0294(9) Uani 1 1 d . . .
H28A H 0.0938 0.4868 0.0685 0.044 Uiso 1 1 calc R . .
H28B H -0.0530 0.4024 0.0515 0.044 Uiso 1 1 calc R . .
H28C H 0.0720 0.3571 -0.0018 0.044 Uiso 1 1 calc R . .
C29 C 0.0942(4) 0.0789(4) 0.0626(3) 0.0330(11) Uani 1 1 d . . .
H29A H 0.0917 0.1273 -0.0010 0.050 Uiso 1 1 calc R . .
H29B H -0.0035 0.0457 0.0607 0.050 Uiso 1 1 calc R . .
H29C H 0.1619 0.0044 0.0691 0.050 Uiso 1 1 calc R . .
B B 0.8627(5) 0.7327(4) 0.1269(4) 0.0310(10) Uani 1 1 d . . .
O1 O 0.5888(3) -0.0393(3) 0.4285(2) 0.0354(7) Uani 1 1 d . . .
O2 O 0.4392(3) 0.0112(3) 0.1183(2) 0.0299(7) Uani 1 1 d . . .
O3 O 0.4384(3) 0.4063(3) 0.0295(2) 0.0396(7) Uani 1 1 d . . .
F1 F 0.7917(3) 0.6091(2) 0.1112(2) 0.0630(8) Uani 1 1 d . . .
F2 F 0.7680(3) 0.8340(3) 0.07974(19) 0.0609(8) Uani 1 1 d . . .
F3 F 0.9848(3) 0.7284(2) 0.0832(2) 0.0542(7) Uani 1 1 d . . .
F4 F 0.9127(2) 0.7583(2) 0.23307(19) 0.0410(6) Uani 1 1 d . . .