Effective Aromaticity of Tricarbonylchromiumbenzene, about 25 Enhanced over that of Benzene: Structural Evidence from a Complexed Benzannulene
Reginald H. Mitchell; Zinka Brkic; David J. Berg; Tosha M. Barclay; Journal of the American Chemical Society 124 (2002) 11983–11988; doi:10.1021/ja0269542

data_4115185
_publ_section_title
;
 Effective Aromaticity of Tricarbonylchromiumbenzene, about 25 Enhanced
 over that of Benzene: Structural Evidence from a Complexed Benzannulene
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11983
_journal_page_last               11988
_journal_paper_doi               10.1021/ja0269542
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C33 H34 Cr O3'
_chemical_formula_weight         530.60
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.369(9)
_cell_length_b                   16.082(7)
_cell_length_c                   17.955(8)
_cell_measurement_temperature    218(2)
_cell_volume                     5593(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      218(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0817
_diffrn_reflns_av_sigmaI/netI    0.0547
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            37407
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.440
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_F_000             2240
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         4955
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0986
_refine_ls_R_factor_gt           0.0524
_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^)+(0.0585P)^2^+5.1804P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1210
_refine_ls_wR_factor_ref         0.1404
_reflns_number_gt                3102
_reflns_number_total             4955
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0269542_s2.cif
_cod_data_source_block           rhbdhp1a
_cod_database_code               4115185