Unveiling a new aspect of oxocarbons: open-shell character of 4- and 5-membered oxocarbon derivatives showing near-infrared absorption.
Maeda, Takeshi; Oka, Taishi; Sakamaki, Daisuke; Fujiwara, Hideki; Suzuki, Naoya; Yagi, Shigeyuki; Konishi, Tatsuki; Kamada, Kenji; Chemical science 14 (2023) 1978–1985; doi:10.1039/d2sc06612b

data_1568275
_publ_section_title
;
 Unveiling a new aspect of oxocarbons: open-shell character of 4- and
 5-membered oxocarbon derivatives showing near-infrared absorption.
;
_journal_issue                   8
_journal_name_full               'Chemical science'
_journal_page_first              1978
_journal_page_last               1985
_journal_paper_doi               10.1039/d2sc06612b
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C48 H63 O3 S3'
_chemical_formula_sum            'C48 H63 O3 S3'
_chemical_formula_weight         784.20
_chemical_name_systematic        SQ1b
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2022-08-04 deposited with the CCDC.	2023-01-16 downloaded from the CCDC.
;
_cell_angle_alpha                89.576(6)
_cell_angle_beta                 67.544(5)
_cell_angle_gamma                67.336(5)
_cell_formula_units_Z            2
_cell_length_a                   13.5881(12)
_cell_length_b                   14.1008(10)
_cell_length_c                   14.4563(12)
_cell_measurement_reflns_used    11254
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.04
_cell_volume                     2330.2(4)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_structure_solution    'SIR2002 (Burla, et al., 2003)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22351
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.034
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.196
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            bronze
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             846.00
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.444
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     550
_refine_ls_number_reflns         4823
_refine_ls_R_factor_gt           0.0746
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    4.0554    3.5585    2.8284
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0893
_reflns_number_gt                4823
_reflns_number_total             10470
_reflns_threshold_expression     F>2.5\s(F)
_cod_data_source_file            d2sc06612b2.cif
_cod_data_source_block           SQ1b
_cod_depositor_comments
'Adding full bibliography for 1568273--1568275.cif.'
_cod_database_code               1568275