1-[(2,3,4,5,6-Pentafluorophenyl)ethynyl]ferrocene
Zhang, Chan; Zhang, Honglin; Dai, Dongdong; Liang, Jinhua; Acta Crystallographica Section E 66 (2010) m914–; doi:10.1107/S1600536810026772

data_2226935
_publ_section_title
;
 1-[(2,3,4,5,6-Pentafluorophenyl)ethynyl]ferrocene
;
_journal_coeditor_code           HY2327
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m914
_journal_paper_doi               10.1107/S1600536810026772
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Fe (C5 H5) (C13 H4 F5)]'
_chemical_formula_moiety         'C18 H9 F5 Fe'
_chemical_formula_sum            'C18 H9 F5 Fe'
_chemical_formula_weight         376.10
_chemical_name_systematic
;
1-[(2,3,4,5,6-Pentafluorophenyl)ethynyl]ferrocene
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                65.725(2)
_cell_angle_beta                 89.364(3)
_cell_angle_gamma                78.726(2)
_cell_formula_units_Z            2
_cell_length_a                   6.0767(9)
_cell_length_b                   10.7164(15)
_cell_length_c                   12.6014(18)
_cell_measurement_reflns_used    1760
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      25.13
_cell_measurement_theta_min      3.30
_cell_volume                     731.41(18)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0210
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4793
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    1.083
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.246
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2533
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0398
_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^)+(0.0602P)^2^+0.0784P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1053
_reflns_number_gt                2169
_reflns_number_total             2533
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2327.cif
_cod_data_source_block           I
_cod_database_code               2226935
_cod_database_fobs_code          2226935