Hexaferrocenylbenzene
Peter Vollhardt; Andrew D. Bond; Philip W. Leonard; Ulrich J. Lorenz; Tatiana V. Timofeeva; Glenn D. Whitener; Andrey A. Yakovenko; Yong Yu; Chemical Communications  (2006) –; doi:10.1039/b604844g

data_7101224
_publ_section_title
;
Hexaferrocenylbenzene
;
_journal_issue                   24
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b604844g
_journal_year                    2006
_chemical_formula_moiety         'C66 H54 Fe6, 0.5(C6 H4 Cl2)'
_chemical_formula_sum            'C69 H56 Cl Fe6'
_chemical_formula_weight         1255.69
_chemical_name_systematic
;
hexaferrocenylbenzene, 1,2-dichlorobenzene solvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 93.960(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   44.218(11)
_cell_length_b                   11.535(2)
_cell_length_c                   22.898(5)
_cell_measurement_reflns_used    4783
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      22.98
_cell_measurement_theta_min      2.66
_cell_volume                     11651(4)
_computing_cell_refinement       'Bruker SAINT v.6.28a (Bruker AXS, 2001)'
_computing_data_collection       'Bruker SMART v.5.627 (Bruker AXS, 2001)'
_computing_data_reduction        'Bruker SAINT v.6.28a (Bruker AXS, 2001)'
_computing_molecular_graphics    'SHELXTL v.6.10 (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL v.6.10 (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXTL v.6.10 (Sheldrick, 2000)'
_computing_structure_solution    'SHELXTL v.6.10 (Sheldrick, 2000)'
_diffrn_ambient_temperature      220(2)
_diffrn_detector_area_resol_mean 25.6
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker SMART Proteum 200 CCD'
_diffrn_measurement_method       'Thin slice \w-scans'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_source         'Daresbury SRS, Station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6850
_diffrn_reflns_av_R_equivalents  0.0838
_diffrn_reflns_av_sigmaI/netI    0.0849
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            29260
_diffrn_reflns_theta_full        23.29
_diffrn_reflns_theta_max         23.29
_diffrn_reflns_theta_min         3.53
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.541
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Correction applied by SADABS - the transmission factors are
not real since they include corrections for beam decay and possibly
crystal decay (the two cannot be distinguished).

The numbers listed in the CIF are those calculated by SHELXL.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5144
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.681
_refine_diff_density_min         -0.981
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     674
_refine_ls_number_reflns         8218
_refine_ls_number_restraints     399
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1325
_refine_ls_R_factor_gt           0.1051
_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^)+(0.1624P)^2^+214.3380P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2779
_refine_ls_wR_factor_ref         0.2913
_reflns_number_gt                5820
_reflns_number_total             8218
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b604844g.txt
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               7101224