Synthesis and characterization of 1,2,3,4,5-pentafluoroferrocene.
Sünkel, Karlheinz; Weigand, Stefan; Hoffmann, Alexander; Blomeyer, Sebastian; Reuter, Christian G.; Vishnevskiy, Yury V.; Mitzel, Norbert W.; Journal of the American Chemical Society 137 (2015) 126–129; doi:10.1021/ja511588p

data_4123184
_publ_section_title
;
 Synthesis and characterization of 1,2,3,4,5-pentafluoroferrocene.
;
_journal_issue                   1
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              126
_journal_page_last               129
_journal_paper_doi               10.1021/ja511588p
_journal_volume                  137
_journal_year                    2015
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C10 H5 F5 Fe1'
_chemical_formula_sum            'C10 H5 F5 Fe'
_chemical_formula_weight         275.99
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2014-07-04T08:47:47-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 111.286(17)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.632(3)
_cell_length_b                   10.479(6)
_cell_length_c                   7.011(4)
_cell_measurement_reflns_used    116
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.8791
_cell_measurement_theta_min      3.312
_cell_measurement_wavelength     0.71073
_cell_volume                     454.0(4)
_computing_cell_refinement       'APEX2 v2012.4-3 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v3.0.21'
_computing_data_reduction        'SAINT V8.18C (Bruker AXS Inc., 2011)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'mix of omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0154
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            10487
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         3.12
_diffrn_source                   'rotating anode generator'
_exptl_absorpt_coefficient_mu    1.703
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6707
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.019
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             272
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.133
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.22
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     87
_refine_ls_number_reflns         1098
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.22
_refine_ls_R_factor_all          0.029
_refine_ls_R_factor_gt           0.0252
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0288P)^2^+0.4024P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0699
_refine_ls_wR_factor_ref         0.0714
_reflns_number_gt                1024
_reflns_number_total             1098
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja511588p_si_002.cif
_cod_data_source_block           rv229
_cod_depositor_comments          'Adding full bibliography for 4123184.cif.'
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               4123184