Norcorroles as antiaromatic π-electronic systems that form dimension-controlled assemblies.
Ishikawa, Soh; Yamasumi, Kazuhisa; Sugiura, Shinya; Sato, Shunsuke; Watanabe, Go; Koo, Yun Hee; Seki, Shu; Bando, Yuya; Haketa, Yohei; Shinokubo, Hiroshi; Maeda, Hiromitsu; Chemical science 15 (2024) 7603–7609; doi:10.1039/d4sc01633e

data_1571450
_publ_section_title
;
 Norcorroles as antiaromatic &#x3c0;-electronic systems that form
 dimension-controlled assemblies.
;
_journal_issue                   20
_journal_name_full               'Chemical science'
_journal_page_first              7603
_journal_page_last               7609
_journal_paper_doi               10.1039/d4sc01633e
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C36 H30 N4 Ni O6'
_chemical_formula_sum            'C36 H30 N4 Ni O6'
_chemical_formula_weight         673.35
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2024-04-11 deposited with the CCDC.	2024-04-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.947(15)
_cell_angle_gamma                90
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_cell_measurement_reflns_used    5249
_cell_measurement_temperature    90(2)
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_cell_measurement_theta_min      2.57
_cell_volume                     1406.9(10)
_computing_cell_refinement       'APEX3 v2019.11 (Bruker AXS Inc., 2019)'
_computing_data_collection
'Bruker Instrument Service V6.2.14 (Bruker AXS Inc., 2020)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS Inc., 2013)'
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'Yadokari-XG (K. Wakita, Yadokari-XG, Software for Crystal Structure Analyses, 2001)'
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_computing_structure_solution    'SHELXT (Sheldrick, 2013)'
_diffrn_ambient_temperature      90(2)
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_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.809
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'Incoatec Helios multilayered confocal mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_unetI/netI     0.0926
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.809
_diffrn_reflns_limit_h_max       30
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_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
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_diffrn_reflns_limit_l_min       -28
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_diffrn_reflns_theta_min         2.340
_diffrn_source                   'sealed tube'
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS Sheldrick 1996
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_description       plate
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.1183
_refine_ls_R_factor_gt           0.0834
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0142P)^2^+4.7335P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1605
_refine_ls_wR_factor_ref         0.1758
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_reflns_number_gt                3697
_reflns_number_total             5039
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc01633e2.cif
_cod_data_source_block           1a
_cod_depositor_comments
'Adding full bibliography for 1571449--1571452.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1571450
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.942
_shelx_estimated_absorpt_t_max   0.985
_shelx_res_checksum              23248