Syntheses and characterisation of terephthalonitrile radical salts
Suo, Meng-Ting; Fleege, Jouke A.; Yutronkie, Nathan J.; Nadurata, Vincent L.; Chernyshov, Dmitry; Rouzières, Mathieu; Mailman, Aaron; Clérac, Rodolphe; Dechambenoit, Pierre; Chemical Communications 61 (2025) 9972–9975; doi:10.1039/D5CC02417J

data_7134656
_publ_section_title
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 Syntheses and characterisation of terephthalonitrile radical salts
;
_journal_issue                   54
_journal_name_full               'Chemical Communications'
_journal_page_first              9972
_journal_page_last               9975
_journal_paper_doi               10.1039/D5CC02417J
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C12 H12 N2 Na O'
_chemical_formula_sum            'C12 H12 N2 Na O'
_chemical_formula_weight         223.23
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
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2025-05-26 deposited with the CCDC.	2025-05-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_measurement_temperature    120(2)
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_cell_volume                     2312.4(4)
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_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
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_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
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_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II Quasar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            23818
_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_source                   'Incoatec microfocus sealed tube'
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_exptl_absorpt_correction_T_min  0.6010
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         2297
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0449
_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^)+(0.0577P)^2^+2.7930P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1272
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1504
_reflns_number_total             2297
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc02417j2.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7134654--7134656.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7134656
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.966
_shelx_estimated_absorpt_t_max   0.989
_shelx_res_checksum              84696
_shelx_hkl_checksum              44427