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_1571451
_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 Br4 N4 Ni O6'
_chemical_formula_sum            'C36 H30 Br4 N4 Ni O6'
_chemical_formula_weight         992.99
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-04-11 deposited with the CCDC.	2024-04-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.9760(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.98210(10)
_cell_length_b                   31.6135(3)
_cell_length_c                   12.7862(2)
_cell_measurement_reflns_used    22881
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      73.522
_cell_measurement_theta_min      3.729
_cell_volume                     3630.19(8)
_computing_cell_refinement       'CrysAlis PRO (Rigaku OD)'
_computing_data_collection       'CrysAlis PRO (Rigaku OD)'
_computing_data_reduction        'CrysAlis PRO (Rigaku OD)'
_computing_molecular_graphics    'CrystalMaker X (CrystalMaker Software Ltd.)'
_computing_publication_material
'Yadokari-XG (K. Wakita, Yadokari-XG, Software for Crystal Structure Analyses, 2001)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22881
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.522
_diffrn_reflns_theta_min         3.729
_exptl_absorpt_coefficient_mu    6.361
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33154
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.817
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.893
_refine_diff_density_min         -1.313
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         7103
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0479P)^2^+7.5342P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.0946
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6946
_reflns_number_total             7103
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc01633e2.cif
_cod_data_source_block           s3a
_cod_depositor_comments
;
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 1571449--1571452.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1571451
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              71523