[μ-1κ<i>C</i>^1^:2(C^2^,<i>C</i>^3^-η)-Allyl]tetracarbonyl-1κ^2^<i>C</i>,2κ^2^<i>C</i>-(1η^5^-cyclopentadienyl)(2η^5^-pentamethylcyclopentadienyl)rutheniumiron hexafluorophosphate
Holger B. Friedrich; Evans O. Changamu; Melanie Rademeyer; Acta Crystallographica Section E 62 (2006) m405–m407; doi:10.1107/S1600536806003394

data_2208353
_publ_section_title
;[\m-1\k<i>C</i>^1^:2(C^2^,<i>C</i>^3^-\h)-Allyl]tetracarbonyl-1\k^2^<i>C</i>,2\k^2^<i>C</i>-(1\h^5^-cyclopentadienyl)(2\h^5^-pentamethylcyclopentadienyl)rutheniumiron
 hexafluorophosphate
;
_journal_coeditor_code           HK6077
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m405
_journal_page_last               m407
_journal_paper_doi               10.1107/S1600536806003394
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Fe Ru (C3 H5) (C5 H5) (C10 H15) (C O)4] P F6'
_chemical_formula_moiety         'C22 H25 Fe O4 Ru +, F6 P -'
_chemical_formula_sum            'C22 H25 F6 Fe O4 P Ru'
_chemical_formula_weight         655.31
_chemical_name_systematic
;
[\m-1\kC^1^:2(C^2^,C^3^-\h)-Allyl]tetracarbonyl-1\k^2^C,2\k^2^C-(1\h^5^-
cyclopentadienyl)(2\h^5^-pentamethylcyclopentadienyl)rutheniumiron
hexafluorophosphate
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 123.109(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.246(2)
_cell_length_b                   8.3301(18)
_cell_length_c                   16.459(2)
_cell_measurement_reflns_used    1090
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32
_cell_measurement_theta_min      2
_cell_volume                     2440.0(7)
_computing_cell_refinement       'CrysAlis CCD '
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2003)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and MERCURY (Bruno <i>et al.</i>,  2002)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  'Oxford Excalibur2'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11813
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         31.87
_diffrn_reflns_theta_min         4.56
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.352
_exptl_absorpt_correction_T_max  0.7660
_exptl_absorpt_correction_T_min  0.6077
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.797
_refine_diff_density_min         -0.791
_refine_ls_abs_structure_details 'Flack (1983); 3030 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.007(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         7095
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0550P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0780
_reflns_number_gt                6827
_reflns_number_total             7095
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk6077.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     'C -2yc '
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2208353
_cod_database_fobs_code          2208353