Inorganic salt-assisted assembly of anionic π-conjugated rings enabling 7Li NMR-based evaluation of antiaromaticity
Ito, Shotaro; Ishii, Youichi; Kuwabara, Takuya; Dalton Transactions  (2022) –; doi:10.1039/D2DT02649J

data_7711516
_publ_section_title
;
 Inorganic salt-assisted assembly of anionic \p-conjugated rings enabling
 7Li NMR-based evaluation of antiaromaticity
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02649J
_journal_year                    2022
_chemical_formula_moiety         'C68 H85 Li10 O6 Si3'
_chemical_formula_sum            'C68 H85 Li10 O6 Si3'
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-07-19 deposited with the CCDC.	2022-10-13 downloaded from the CCDC.
;
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_computing_data_collection       'RIGAKU CrystalClear'
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_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      93(2)
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_diffrn_measurement_device_type  'Rigaku VariMax Saturn'
_diffrn_measurement_method       'omega scans'
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_diffrn_reflns_limit_l_min       -25
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_diffrn_reflns_theta_full        25.242
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_exptl_absorpt_correction_T_max  1.0000
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Black
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_refine_ls_extinction_coef       0.0250(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         14088
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
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_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^)+(0.1015P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1551
_refine_ls_wR_factor_ref         0.1887
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9201
_reflns_number_total             14088
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt02649j2.cif
_cod_data_source_block           ydkr_CCDC2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        3228(3)
_cod_database_code               7711516
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.982
_shelx_estimated_absorpt_t_max   0.994
_shelx_res_checksum              44519