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_7101227
_publ_section_title
;
Hexaferrocenylbenzene
;
_journal_issue                   24
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b604844g
_journal_year                    2006
_chemical_formula_moiety         'C36 H28 Br2 Fe3, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C36.5 H29 Br2 Cl Fe3'
_chemical_formula_weight         830.42
_chemical_melting_point          443
_chemical_name_systematic
;
1,2-dibromo-3,4,6-triferrocenylbenzene, dichloromethane solvate
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_cell_angle_alpha                113.980(1)
_cell_angle_beta                 98.956(1)
_cell_angle_gamma                98.170(1)
_cell_formula_units_Z            2
_cell_length_a                   10.9153(3)
_cell_length_b                   11.6153(3)
_cell_length_c                   13.5364(4)
_cell_measurement_reflns_used    4484
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      1.5
_cell_volume                     1508.32(7)
_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      133(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.859
_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  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0549
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7536
_diffrn_reflns_theta_full        22.46
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.54
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.188
_exptl_absorpt_correction_T_max  0.630
_exptl_absorpt_correction_T_min  0.368
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1990)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             826
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.594
_refine_diff_density_min         -1.021
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         4826
_refine_ls_number_restraints     220
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0425
_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^)+(0.0623P)^2^+2.6030P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1083
_refine_ls_wR_factor_ref         0.1141
_reflns_number_gt                4110
_reflns_number_total             4826
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b604844g.txt
_cod_original_formula_sum        'C36.50 H29 Br2 Cl Fe3'
_cod_database_code               7101227