<i>trans</i>-1,2-Diferrocenyl-1,2-difluoroethene
Noriyoshi Nagahora; Akihiro Yuasa; Takahiro Sasamori; Norihiro Tokitoh; Acta Crystallographica Section E 63 (2007) m2702–m2702; doi:10.1107/S1600536807048842

data_2216080
_publ_section_title
;
 <i>trans</i>-1,2-Diferrocenyl-1,2-difluoroethene
;
_journal_coeditor_code           OM2164
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2702
_journal_page_last               m2702
_journal_paper_doi               10.1107/S1600536807048842
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Fe2 (C5 H5)2 (C6 H4 F)2]'
_chemical_formula_moiety         'C22 H18 F2 Fe2'
_chemical_formula_sum            'C22 H18 F2 Fe2'
_chemical_formula_weight         432.06
_chemical_name_common            diferrocenylethene
_chemical_name_systematic
;
<i>trans</i>-1,2-Diferrocenyl-1,2-difluoroethene
;
_space_group_IT_number           86
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.968(6)
_cell_length_b                   16.968(6)
_cell_length_c                   5.8668(17)
_cell_measurement_reflns_used    1483
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      3.40
_cell_volume                     1689.1(10)
_computing_cell_refinement       'CrystalClear (Rigaku, 2004)'
_computing_data_collection       'CrystalClear (Rigaku, 2004)'
_computing_data_reduction        'CrystalClear (Rigaku, 2004)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  'yadokari-XG (Wakita, 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0229
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            10691
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.40
_exptl_absorpt_coefficient_mu    1.740
_exptl_absorpt_correction_T_max  0.8452
_exptl_absorpt_correction_T_min  0.6234
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(REQAB; Jacobson, 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.246
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.216
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1483
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.216
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0349
_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^)+(0.0205P)^2^+1.7668P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0652
_refine_ls_wR_factor_ref         0.0672
_reflns_number_gt                1361
_reflns_number_total             1483
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2164.cif
_cod_data_source_block           I
_cod_original_cell_volume        1689.2(9)
_cod_original_sg_symbol_H-M      'P 42/n'
_cod_database_code               2216080
_cod_database_fobs_code          2216080