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_4518098
_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_sum            'C32 H46 N2 O12'
_chemical_formula_weight         650.71
_chemical_name_systematic
;
(E)-di-2,3,5,6,8,9,11,12,14,15-decahydro-1,4,7,10,13,16-
benzohexaoxacyclooctadecin-18-yldiazene
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 95.134(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   20.838(5)
_cell_length_b                   9.193(2)
_cell_length_c                   8.4373(19)
_cell_measurement_reflns_used    2150
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.985
_cell_measurement_theta_min      2.985
_cell_volume                     1609.8(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       /W
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_unetI/netI     0.0761
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8982
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.996
_diffrn_reflns_theta_min         2.944
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_description       plate
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         3827
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1231
_refine_ls_R_factor_gt           0.0885
_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^)+(0.0810P)^2^+2.3578P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2106
_refine_ls_wR_factor_ref         0.2240
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2591
_reflns_number_total             3827
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao0c03441_si_002.cif
_cod_data_source_block           n
_cod_original_cell_volume        1609.7(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4518098
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.968
_shelx_estimated_absorpt_t_max   0.994
_shelx_res_checksum              12351
_shelx_hkl_checksum              52204