1,2-Bis(4-ferrocenylphenyl)ethene
Wang, Jian-Hui; Zhang, Li-Gai; Shao, Ming-Bo; Wu, Bin; Lin, Shi-Xian; Acta Crystallographica Section E 62 (2006) m3390–m3391; doi:10.1107/S1600536806048197

data_2211443
_publ_section_title
;
 1,2-Bis(4-ferrocenylphenyl)ethene
;
_journal_coeditor_code           HG2127
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3390
_journal_page_last               m3391
_journal_paper_doi               10.1107/S1600536806048197
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[(C5 H5 )2 Fe2 (C24 H18)]'
_chemical_formula_moiety         'C34 H28 Fe2'
_chemical_formula_sum            'C34 H28 Fe2'
_chemical_formula_weight         548.26
_chemical_name_systematic
;
1,2-bis(4-ferrocenylphenyl)ethene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 104.880(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.452(2)
_cell_length_b                   8.1688(14)
_cell_length_c                   12.5419(18)
_cell_measurement_reflns_used    3251
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      1.7
_cell_volume                     1233.0(3)
_computing_cell_refinement       CrystalStructure
_computing_data_collection       'CrystalStructure  (Rigaku/MSC, 2004)'
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    'please provide'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0660
_diffrn_reflns_av_sigmaI/netI    0.0517
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12668
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.69
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.198
_exptl_absorpt_correction_T_max  0.9764
_exptl_absorpt_correction_T_min  0.7955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.919
_refine_diff_density_min         -0.903
_refine_ls_extinction_coef       0.0101(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2424
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0612
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0721P)^2^+1.1009P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1448
_refine_ls_wR_factor_ref         0.1521
_reflns_number_gt                2113
_reflns_number_total             2424
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2127.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P  21/c '
_cod_database_code               2211443
_cod_database_fobs_code          2211443