An experimental estimate of the relative aromaticity of the cyclooctatetraene dianion by fusion to dimethyldihydropyrene
Reginald H. Mitchell; Pengrong Zhang; David J. Berg; Richard Vaughan Williams; Chem.Commun. 48 (2012) 8144–; doi:10.1039/c2cc33518b

data_7108134
_publ_section_title
;
 An experimental estimate of the relative aromaticity of the
 cyclooctatetraene dianion by fusion to dimethyldihydropyrene
;
_journal_name_full               Chem.Commun.
_journal_page_first              8144
_journal_paper_doi               10.1039/c2cc33518b
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C38 H56 O2 Si2'
_chemical_formula_weight         601.01
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.724(4)
_cell_angle_beta                 94.432(9)
_cell_angle_gamma                94.513(5)
_cell_formula_units_Z            2
_cell_length_a                   10.1203(14)
_cell_length_b                   10.179(2)
_cell_length_c                   17.871(3)
_cell_measurement_reflns_used    6179
_cell_measurement_temperature    103.0(1)
_cell_measurement_theta_max      22.13
_cell_measurement_theta_min      2.30
_cell_volume                     1829.5(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      103.0(1)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       'area detector'
_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  0.0470
_diffrn_reflns_av_sigmaI/netI    0.0633
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24262
_diffrn_reflns_theta_full        25.44
_diffrn_reflns_theta_max         25.44
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.126
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.886
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.091
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         6665
_refine_ls_number_restraints     922
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1606
_refine_ls_R_factor_gt           0.0822
_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^)+(0.0672P)^2^+2.2159P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1929
_refine_ls_wR_factor_ref         0.2319
_reflns_number_gt                3282
_reflns_number_total             6665
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc33518b.txt
_cod_data_source_block           db007
_cod_original_cell_volume        1829.5(6)
_cod_database_code               7108134