Synthesis and electron-transport properties of a stable antiaromatic Ni<sup>II</sup> norcorrole with the smallest <i>meso</i>-substituent.
Ukai, Shusaku; Koo, Yun Hee; Fukui, Norihito; Seki, Shu; Shinokubo, Hiroshi; Dalton transactions (Cambridge, England : 2003) 49 (2020) 14383–14387; doi:10.1039/d0dt03143g

data_7705530
_publ_section_title
;
 Synthesis and electron-transport properties of a stable antiaromatic
 Ni<sup>II</sup> norcorrole with the smallest <i>meso</i>-substituent.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14383
_journal_page_last               14387
_journal_paper_doi               10.1039/d0dt03143g
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C10 H7 N2 Ni0.5'
_chemical_formula_weight         184.53
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2020-07-30 deposited with the CCDC.	2020-09-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.336(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.3223(7)
_cell_length_b                   4.66930(10)
_cell_length_c                   17.6807(6)
_cell_measurement_reflns_used    3852
_cell_measurement_temperature    93.(2)
_cell_measurement_theta_max      30.9690
_cell_measurement_theta_min      1.9770
_cell_volume                     1475.50(9)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93.(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_av_unetI/netI     0.0154
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5961
_diffrn_reflns_theta_full        28.99
_diffrn_reflns_theta_max         28.99
_diffrn_reflns_theta_min         3.97
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.325
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.456
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.018
_refine_diff_density_max         1.323
_refine_diff_density_min         -0.381
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         1952
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0450
_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^)+(0.0749P)^2^+2.9837P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1222
_refine_ls_wR_factor_ref         0.1253
_reflns_number_gt                1752
_reflns_number_total             1952
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03143g2.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 7705530.cif.'
_cod_original_formula_sum        'C10 H7 N2 Ni0.50'
_cod_database_code               7705530
_shelx_res_checksum              10235