Direct relationship between intermolecular charge-transfer and charge-resonance complexes via structural changes in the arene donor with various π-acceptors
Maguères, Pierre Le; Lindeman, Sergey V.; Kochi, Jay K.; Journal of the Chemical Society, Perkin Transactions 2  (2001) 1180–; doi:10.1039/b009543p

data_7213455
_publ_section_title
;
 Direct relationship between intermolecular charge-transfer and
 charge-resonance complexes via structural changes in the arene donor with
 various \p-acceptors
;
_journal_issue                   7
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              1180
_journal_paper_doi               10.1039/b009543p
_journal_year                    2001
_chemical_compound_source        'chemical synthesis'
_chemical_formula_moiety         '(C20 H24), (C12 H4 N4)'
_chemical_formula_sum            'C32 H28 N4'
_chemical_formula_weight         468.58
_chemical_name_systematic
; 
Octamethylbiphenylene/7,7,8,8-Tetracyanoquinodimethane 
molecular complex 1:1
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 95.980(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.1081(8)
_cell_length_b                   9.6152(6)
_cell_length_c                   17.0229(8)
_cell_measurement_reflns_used    4723
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      35
_cell_measurement_theta_min      2
_cell_volume                     2459.4(2)
_computing_cell_refinement       'SAINT V4.050 (Siemens, 1989-95)'
_computing_data_collection       'SMART V4.050 (Siemens, 1989-95)'
_computing_data_reduction        'SAINT & SADABS (Sheldrick, 1996)'
_computing_molecular_graphics    'XP V5.06 (Siemens, 1996)'
_computing_publication_material  'SHELXL-93 & XCIF V5.05 (Siemens, 1996)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_measurement_device       'Siemens SMART'
_diffrn_measurement_method
;
\w-scan, frame range 0.3 deg, hemisphere
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0477
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            30631
_diffrn_reflns_theta_max         35.82
_diffrn_reflns_theta_min         1.36
_diffrn_standards_decay_%        0.2
_diffrn_standards_number         144
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.829
_exptl_absorpt_correction_type   'Semi-empirical (SADABS procedure)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_method    none
_exptl_crystal_description       plate
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.499
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.932
_refine_ls_goodness_of_fit_obs   1.053
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         10742
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_restrained_S_obs      1.053
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_obs          0.0455
_refine_ls_shift/esd_max         -0.011
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0746P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1329
_refine_ls_wR_factor_obs         0.1109
_reflns_number_observed          6765
_reflns_number_total             10776
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b009543psup1.cif
_cod_data_source_block           pier-ssx
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0746P)^2^+0.0000P] 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^)+(0.0746P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7213455