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_7101226
_publ_section_title
;
Hexaferrocenylbenzene
;
_journal_issue                   24
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b604844g
_journal_year                    2006
_chemical_formula_moiety         'C56 H45 Br Fe5, 1.5(C6 H4 Cl2)'
_chemical_formula_sum            'C65 H51 Br Cl3 Fe5'
_chemical_formula_weight         1297.57
_chemical_name_systematic
;
bromo-pentaferrocenylbenzene, 1,2-dichlorobenzene solvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 94.812(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.0124(5)
_cell_length_b                   12.2354(3)
_cell_length_c                   40.4132(8)
_cell_measurement_reflns_used    5908
_cell_measurement_temperature    155(2)
_cell_measurement_theta_max      45.0
_cell_measurement_theta_min      3.0
_cell_volume                     10353.4(4)
_computing_cell_refinement       'SAINT v5.04 (Bruker, 2001)'
_computing_data_collection       'SMART v5.052d (Bruker, 2001)'
_computing_data_reduction        'SAINT v5.04 (Bruker, 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      155(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\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  0.0651
_diffrn_reflns_av_sigmaI/netI    0.0885
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            22504
_diffrn_reflns_theta_full        24.40
_diffrn_reflns_theta_max         25.58
_diffrn_reflns_theta_min         3.53
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.338
_exptl_absorpt_correction_T_max  0.672
_exptl_absorpt_correction_T_min  0.282
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1990)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5256
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.299
_refine_diff_density_min         -0.962
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     656
_refine_ls_number_reflns         8713
_refine_ls_number_restraints     372
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0529
_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^)+(0.0558P)^2^+18.3919P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1129
_refine_ls_wR_factor_ref         0.1273
_reflns_number_gt                6025
_reflns_number_total             8713
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b604844g.txt
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7101226