Very Fast Electron Migrations within p-Doped Aromatic Cofacial Arrays Leading to Three-Dimensional (Toroidal) π-Delocalization
Sergiy V. Rosokha; Ivan S. Neretin; Duoli Sun; Jay K. Kochi; Journal of the American Chemical Society 128 (2006) 9394–9407; doi:10.1021/ja060393n

data_4110712
_publ_section_title
;
 Very Fast Electron Migrations within p-Doped Aromatic Cofacial Arrays
 Leading to Three-Dimensional (Toroidal) \p-Delocalization
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9394
_journal_page_last               9407
_journal_paper_doi               10.1021/ja060393n
_journal_volume                  128
_journal_year                    2006
_chemical_compound_source        synthesis
_chemical_formula_moiety         'C66 H84 N6, 0.082(C H2 Cl2)'
_chemical_formula_sum            'C66.08 H84.16 Cl0.16 N6'
_chemical_formula_weight         968.36
_chemical_name_systematic
; 
 Hexakis(4-diethylamino-phenyl)benzene, dichloromethane solvate 
;
_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
_cell_angle_alpha                63.6210(10)
_cell_angle_beta                 84.0510(10)
_cell_angle_gamma                78.0520(10)
_cell_formula_units_Z            2
_cell_length_a                   9.3616(6)
_cell_length_b                   18.6148(11)
_cell_length_c                   18.8933(11)
_cell_measurement_reflns_used    8138
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.18
_cell_volume                     2885.4(3)
_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-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device       'Siemens SMART'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            26797
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.115
_exptl_crystal_description       plate
_exptl_crystal_F_000             1150.9
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.275
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.018
_refine_ls_goodness_of_fit_obs   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     647
_refine_ls_number_reflns         14218
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.050
_refine_ls_restrained_S_obs      1.070
_refine_ls_R_factor_all          0.1262
_refine_ls_R_factor_obs          0.0984
_refine_ls_shift/esd_max         -0.123
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1452P)^2^+3.7954P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2957
_refine_ls_wR_factor_obs         0.2573
_reflns_number_observed          10392
_reflns_number_total             14246
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja060393nsi20060118_014737.cif
_cod_data_source_block           sun-fsx
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1452P)^2^+3.7954P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1452P)^2^+3.7954P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4110712