A 2-to-2' 18-to-18' doubly linked Ni(ii) norcorrole dimer: an effectively conjugated antiaromatic dyad.
Liu, Si-Yu; Kawashima, Hiroyuki; Fukui, Norihito; Shinokubo, Hiroshi; Chemical communications (Cambridge, England) 56 (2020) 6846–6849; doi:10.1039/d0cc02543g

data_7126529
_publ_section_title
;
 A 2-to-2' 18-to-18' doubly linked Ni(ii) norcorrole dimer: an effectively
 conjugated antiaromatic dyad.
;
_journal_issue                   50
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6846
_journal_page_last               6849
_journal_paper_doi               10.1039/d0cc02543g
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C72 H58 N8 Ni2, 2(C2 H4 Cl2)'
_chemical_formula_sum            'C76 H66 Cl4 N8 Ni2'
_chemical_formula_weight         1350.58
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-03-21 deposited with the CCDC.	2020-05-12 downloaded from the CCDC.
;
_cell_angle_alpha                72.164(4)
_cell_angle_beta                 77.709(3)
_cell_angle_gamma                86.387(3)
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_cell_measurement_temperature    93(2)
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_cell_measurement_theta_min      2.2850
_cell_volume                     3209.0(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.750
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0759
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.750
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_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
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_diffrn_reflns_point_group_measured_fraction_full 0.957
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.736
_diffrn_reflns_theta_min         1.887
_exptl_absorpt_coefficient_mu    0.805
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93239
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_description       prism
_exptl_crystal_F_000             1404
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.264
_refine_diff_density_min         -1.142
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         12476
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_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1075
_refine_ls_R_factor_gt           0.0638
_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^)+(0.0640P)^2^+6.7417P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1392
_refine_ls_wR_factor_ref         0.1612
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8509
_reflns_number_total             12476
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc02543g2.cif
_cod_data_source_block           151030HK_a
_cod_depositor_comments
'Adding full bibliography for 7126528--7126530.cif.'
_cod_database_code               7126529
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              47517