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_1568274
_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         'C34 H43 Cl3 O3 S2'
_chemical_formula_sum            'C34 H43 Cl3 O3 S2'
_chemical_formula_weight         670.19
_chemical_name_systematic        CR1b
_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                100.894(7)
_cell_angle_beta                 93.914(7)
_cell_angle_gamma                104.037(7)
_cell_formula_units_Z            2
_cell_length_a                   10.8829(10)
_cell_length_b                   11.8981(11)
_cell_length_c                   14.5843(12)
_cell_measurement_reflns_used    8644
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.02
_cell_volume                     1786.1(3)
_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    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0626
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17414
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.026
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.404
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.669
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             708.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.618
_refine_diff_density_min         -0.568
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     422
_refine_ls_number_reflns         3918
_refine_ls_R_factor_gt           0.0897
_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)
    7.9339    0.8157    5.8243
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0926
_reflns_number_gt                3918
_reflns_number_total             8104
_reflns_threshold_expression     F>2.0\s(F)
_cod_data_source_file            d2sc06612b2.cif
_cod_data_source_block           CR1b
_cod_depositor_comments
'Adding full bibliography for 1568273--1568275.cif.'
_cod_database_code               1568274