Stable Tetrabenzo-Chichibabin's Hydrocarbons: Tunable Ground State and Unusual Transition between Their Closed-Shell and Open-Shell Resonance Forms
Zebing Zeng; Young Mo Sung; Nina Bao; Davin Tan; Richmond Lee; José L. Zafra; Byung Sun Lee; Masatoshi Ishida; Jun Ding; Juan T. López Navarrete; Yuan Li; Wangdong Zeng; Dongho Kim; Kuo-Wei Huang; Richard D. Webster; Juan Casado; Jishan Wu; Journal of the American Chemical Society 134 (2012) 14513–14525; doi:10.1021/ja3050579

data_4118566
_publ_section_title
;
 Stable Tetrabenzo-Chichibabin's Hydrocarbons: Tunable Ground State and
 Unusual Transition between Their Closed-Shell and Open-Shell Resonance
 Forms
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14513
_journal_page_last               14525
_journal_paper_doi               10.1021/ja3050579
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C36.5 H37 Cl3'
_chemical_formula_weight         582.01
_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                99.153(4)
_cell_angle_beta                 103.775(4)
_cell_angle_gamma                105.180(3)
_cell_formula_units_Z            4
_cell_length_a                   11.7349(19)
_cell_length_b                   15.925(3)
_cell_length_c                   19.034(3)
_cell_measurement_reflns_used    3888
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      19.66
_cell_measurement_theta_min      2.35
_cell_volume                     3239.8(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0842
_diffrn_reflns_av_sigmaI/netI    0.0904
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            34634
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    0.306
_exptl_absorpt_correction_T_max  0.8621
_exptl_absorpt_correction_T_min  0.7025
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             1228
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.586
_refine_diff_density_min         -0.937
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     740
_refine_ls_number_reflns         11405
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.1688
_refine_ls_R_factor_gt           0.1258
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1897P)^2^+2.8893P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3284
_refine_ls_wR_factor_ref         0.3605
_reflns_number_gt                7216
_reflns_number_total             11405
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja3050579_si_002.cif
_cod_data_source_block           b451n
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'Not Measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        3239.8(9)
_cod_original_formula_sum        'C36.50 H37 Cl3'
_cod_database_code               4118566