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_4026526
_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            'C16 H30 Cl4 N4 O18'
_chemical_formula_weight         708.24
_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                 104.0710(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.3277(5)
_cell_length_b                   8.9364(4)
_cell_length_c                   13.1357(6)
_cell_measurement_reflns_used    9444
_cell_measurement_temperature    120.0(2)
_cell_measurement_theta_max      30.006
_cell_measurement_theta_min      2.604
_cell_volume                     1403.68(11)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART-6K'
_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  0.0162
_diffrn_reflns_av_sigmaI/netI    0.0139
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14828
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.510
_exptl_absorpt_correction_T_max  0.9414
_exptl_absorpt_correction_T_min  0.7774
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_description       block
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.684
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         3736
_refine_ls_number_restraints     127
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0305
_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^)+(0.0474P)^2^+0.5926P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0868
_reflns_number_gt                3385
_reflns_number_total             3736
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo201172w_si_002.cif
_cod_data_source_block           nn
_cod_database_code               4026526