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_1571449
_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         'C18 H16 Br2 N2 O3'
_chemical_formula_sum            'C18 H16 Br2 N2 O3'
_chemical_formula_weight         468.15
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.3326(2)
_cell_length_b                   12.8054(3)
_cell_length_c                   32.7329(8)
_cell_measurement_reflns_used    32477
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      29.211
_cell_measurement_theta_min      3.128
_cell_volume                     3492.67(14)
_computing_cell_refinement       'Rapid Auto(Rigaku)'
_computing_data_collection       'Rapid Auto(Rigaku)'
_computing_data_reduction        'Rapid Auto(Rigaku)'
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'DECTRIS EIGER X 1M'
_diffrn_measurement_method       'Shutterless \w scans'
_diffrn_radiation_monochromator  'Si(111) Channel Cut'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.81032
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            32477
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        29.091
_diffrn_reflns_theta_max         29.211
_diffrn_reflns_theta_min         3.128
_diffrn_source                   'synchrotron radiation SPring-8 BL40XU'
_exptl_absorpt_coefficient_mu    6.459
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (T.Higashi, 2001)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.755
_refine_diff_density_min         -0.745
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3101
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0500
_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^)+(0.0424P)^2^+20.7615P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1231
_refine_ls_wR_factor_ref         0.1234
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3050
_reflns_number_total             3101
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc01633e2.cif
_cod_data_source_block           s2a
_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_database_code               1571449
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.079
_shelx_estimated_absorpt_t_max   0.247
_shelx_res_checksum              72687