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_4518100
_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, C20 H26 N4, 4(Cl O4), C2 H3 N, 0.5(C6 H6)'
_chemical_formula_sum            'C57 H78 Cl4 N7 O28'
_chemical_formula_weight         1451.06
_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 2,7-bis(3-ammoniopropyl)benzo[lmn][3,8]phenanthrolinediium
tetraperchlorate, acetonitrile and benzene solvate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                71.0820(10)
_cell_angle_beta                 79.3530(10)
_cell_angle_gamma                80.7480(10)
_cell_formula_units_Z            2
_cell_length_a                   12.5838(3)
_cell_length_b                   16.0616(4)
_cell_length_c                   17.8292(5)
_cell_measurement_reflns_used    5145
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.995
_cell_measurement_theta_min      2.193
_cell_volume                     3330.45(15)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART-6'
_diffrn_measurement_method       /W
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0911
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            31347
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.998
_diffrn_reflns_theta_min         1.220
_exptl_absorpt_coefficient_mu    0.268
_exptl_absorpt_correction_T_max  0.953
_exptl_absorpt_correction_T_min  0.905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_description       block
_exptl_crystal_F_000             1522
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_refine_diff_density_max         1.798
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     923
_refine_ls_number_reflns         17424
_refine_ls_number_restraints     237
_refine_ls_restrained_S_all      1.180
_refine_ls_R_factor_all          0.1906
_refine_ls_R_factor_gt           0.1119
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3279
_refine_ls_wR_factor_ref         0.3653
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8683
_reflns_number_total             17424
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao0c03441_si_004.cif
_cod_data_source_block           p-1
_cod_database_code               4518100
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.905
_shelx_estimated_absorpt_t_max   0.953
_shelx_res_checksum              1916
_shelx_hkl_checksum              26695