[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)diiron(II) hexafluorophosphate
Evans O. Changamu; Holger B. Friedrich; Melanie Rademeyer; Acta Crystallographica Section E 62 (2006) m442–m444; doi:10.1107/S1600536806003503

data_2208374
_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)diiron(II)
 hexafluorophosphate
;
_journal_coeditor_code           LH6583
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m442
_journal_page_last               m444
_journal_paper_doi               10.1107/S1600536806003503
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Fe2 (C3 H5) (C5 H5) (C10 H15) (C O)4] P F6'
_chemical_formula_moiety         'C22 H25 Fe2 O4 + , F6 P -'
_chemical_formula_sum            'C22 H25 F6 Fe2 O4 P'
_chemical_formula_weight         610.09
_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)diiron
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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 123.43(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.198(7)
_cell_length_b                   8.360(3)
_cell_length_c                   16.611(7)
_cell_measurement_reflns_used    343
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      32
_cell_measurement_theta_min      2
_cell_volume                     2456.7(18)
_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      200(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'Oxford Excalibur2'
_diffrn_measurement_method       \w/2\q
_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  0.0618
_diffrn_reflns_av_sigmaI/netI    0.1484
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11364
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         31.87
_diffrn_reflns_theta_min         4.53
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.318
_exptl_absorpt_correction_T_max  0.9370
_exptl_absorpt_correction_T_min  0.7784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             1240.0
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.413
_refine_ls_abs_structure_details 'Flack (1983), with 2621 Friedel pairs'
_refine_ls_abs_structure_Flack   0.35(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.861
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         6555
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.861
_refine_ls_R_factor_all          0.1006
_refine_ls_R_factor_gt           0.0605
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0563P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1196
_refine_ls_wR_factor_ref         0.1336
_reflns_number_gt                3684
_reflns_number_total             6555
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6583.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2208374
_cod_database_fobs_code          2208374