Synthesis, Structure, and Properties of Supramolecular Charge-Transfer Complexes between Bis(18-crown-6)stilbene and Ammonioalkyl Derivatives of 4,4'-Bipyridine and 2,7-Diazapyrene
Artem I. Vedernikov; Evgeny N. Ushakov; Asya A. Efremova; Lyudmila G. Kuz'mina; Anna A. Moiseeva; Natalia A. Lobova; Andrei V. Churakov; Yuri A. Strelenko; Michael V. Alfimov; Judith A. K. Howard; Sergey P. Gromov; Journal of Organic Chemistry 76 (2011) 6768–6779; doi:10.1021/jo201172w

data_4026529
_publ_section_title
;
 Synthesis, Structure, and Properties of Supramolecular Charge-Transfer
 Complexes between Bis(18-crown-6)stilbene and Ammonioalkyl Derivatives of
 4,4'-Bipyridine and 2,7-Diazapyrene
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6768
_journal_page_last               6779
_journal_paper_doi               10.1021/jo201172w
_journal_volume                  76
_journal_year                    2011
_chemical_formula_sum            'C50.5 H75.63 Cl4 N4.25 O28.44'
_chemical_formula_weight         1339.08
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.096(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.790(3)
_cell_length_b                   27.460(4)
_cell_length_c                   21.875(3)
_cell_measurement_reflns_used    3524
_cell_measurement_temperature    120.0(2)
_cell_measurement_theta_max      22.27
_cell_measurement_theta_min      2.23
_cell_volume                     12488(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120.0(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       /W
_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  0.0798
_diffrn_reflns_av_sigmaI/netI    0.0917
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            87572
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         0.74
_exptl_absorpt_coefficient_mu    0.279
_exptl_absorpt_correction_T_max  0.8733
_exptl_absorpt_correction_T_min  0.8507
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_description       block
_exptl_crystal_F_000             5631
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.861
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.875
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1735
_refine_ls_number_reflns         28695
_refine_ls_number_restraints     408
_refine_ls_restrained_S_all      0.897
_refine_ls_R_factor_all          0.1464
_refine_ls_R_factor_gt           0.0715
_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^)+(0.1129P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1694
_refine_ls_wR_factor_ref         0.1944
_reflns_number_gt                14199
_reflns_number_total             28695
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo201172w_si_005.cif
_cod_data_source_block           pp
_cod_original_formula_sum        'C50.50 H75.63 Cl4 N4.25 O28.44'
_cod_database_code               4026529