A family of dioxyarylene linked di-o-quinones. Structural dependence on the topology of the linker: a comparative study
Cherkasova, Anna V.; Martyanov, Konstantin A.; Rychagova, Elena A.; Kozhanov, Konstantin A.; Cherkasov, Anton V.; Kuropatov, Viacheslav A.; New Journal of Chemistry 48 (2024) 18075–18087; doi:10.1039/D4NJ03965C

data_7063462
_publ_section_title
;
 A family of dioxyarylene linked di-o-quinones. Structural dependence on
 the topology of the linker: a comparative study
;
_journal_issue                   42
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18075
_journal_page_last               18087
_journal_paper_doi               10.1039/D4NJ03965C
_journal_volume                  48
_journal_year                    2024
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C34 H42 O6'
_chemical_formula_sum            'C34 H42 O6'
_chemical_formula_weight         546.67
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-06-24 deposited with the CCDC.	2024-09-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2098(3)
_cell_length_b                   10.4124(3)
_cell_length_c                   29.8234(9)
_cell_measurement_reflns_used    15296
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30.38
_cell_measurement_theta_min      3.89
_cell_volume                     3170.48(16)
_computing_cell_refinement       'CAP 38.46'
_computing_data_collection       'CAP 38.46'
_computing_data_reduction        'CAP 38.46'
_computing_structure_refinement  'SHELXL 2019/2'
_computing_structure_solution    SHELXT-2018/2
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku OD Xcalibur E'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0180
_diffrn_reflns_av_unetI/netI     0.0111
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            62009
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.030
_diffrn_reflns_theta_min         3.110
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.960
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'CAP 38.46'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_description       prism
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.690
_exptl_crystal_size_mid          0.570
_exptl_crystal_size_min          0.400
_refine_diff_density_max         0.584
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details
;
 Flack x determined using 3097 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         9276
_refine_ls_number_restraints     480
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0589
_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^)+(0.1085P)^2^+0.4000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1726
_refine_ls_wR_factor_ref         0.1801
_reflns_Friedel_coverage         0.792
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                8079
_reflns_number_total             9276
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj03965c2.cif
_cod_data_source_block           qdq
_cod_depositor_comments
'Adding full bibliography for 7063461--7063463.cif.'
_cod_database_code               7063462
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.949
_shelx_estimated_absorpt_t_max   0.970
_shelx_res_checksum              34888
_shelx_hkl_checksum              17033