Highly Stable Supramolecular Donor–Acceptor Complexes Involving a Bis(18-Crown-6)azobenzene as Weak Donor: Structure–Property Relationships
Ushakov, Evgeny N.; Martyanov, Timofey P.; Vedernikov, Artem I.; Efremova, Asya A.; Moiseeva, Anna A.; Kuz’mina, Lyudmila G.; Dmitrieva, Svetlana N.; Howard, Judith A. K.; Gromov, Sergey P.; ACS Omega  (2020) –; doi:10.1021/acsomega.0c03441

data_4518099
_publ_section_title
;
 Highly Stable Supramolecular Donor--Acceptor Complexes Involving a
 Bis(18-Crown-6)azobenzene as Weak Donor: Structure--Property
 Relationships
;
_journal_name_full               'ACS Omega'
_journal_paper_doi               10.1021/acsomega.0c03441
_journal_year                    2020
_chemical_formula_moiety         'C32 H46 N2 O12, 8(C2 H7 Br N), 8 Br'
_chemical_formula_sum            'C48 H102 Br16 N10 O12'
_chemical_formula_weight         2289.95
_chemical_name_systematic
;
complex between (E)-di-2,3,5,6,8,9,11,12,14,15-decahydro-
1,4,7,10,13,16-benzohexaoxacyclooctadecin-18-yldiazene
and 2-bromoethylammonium bromide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 92.816(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.5989(6)
_cell_length_b                   8.1632(3)
_cell_length_c                   28.6162(11)
_cell_measurement_reflns_used    7381
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      32.725
_cell_measurement_theta_min      2.587
_cell_volume                     3872.8(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       /W
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1241
_diffrn_reflns_av_unetI/netI     0.1321
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            39713
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.999
_diffrn_reflns_theta_min         2.595
_exptl_absorpt_coefficient_mu    8.325
_exptl_absorpt_correction_T_max  0.6810
_exptl_absorpt_correction_T_min  0.1085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.964
_exptl_crystal_description       plate
_exptl_crystal_F_000             2232
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.120
_refine_diff_density_min         -2.646
_refine_diff_density_rms         0.234
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         10295
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1358
_refine_ls_R_factor_gt           0.0823
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0799P)^2^+12.8185P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1842
_refine_ls_wR_factor_ref         0.2111
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6518
_reflns_number_total             10295
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao0c03441_si_003.cif
_cod_data_source_block           azo
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4518099
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.109
_shelx_estimated_absorpt_t_max   0.681
_shelx_res_checksum              35766
_shelx_hkl_checksum              90056