Ni^II^ tetrahydronorcorroles: antiaromatic porphyrinoids with saturated pyrrole units
Ryo Nozawa; Keitaro Yamamoto; Ichiro Hisaki; Ji-Young Shin; Hiroshi Shinokubo; Chem.Commun. 52 (2016) 7106–; doi:

data_7119000
_publ_section_title
;
 Ni^II^ tetrahydronorcorroles: antiaromatic porphyrinoids with saturated
 pyrrole units
;
_journal_name_full               Chem.Commun.
_journal_page_first              7106
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C37 H33 N5 Ni'
_chemical_formula_sum            'C37 H33 N5 Ni'
_chemical_formula_weight         606.40
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2016-01-08 deposited with the CCDC.
2016-05-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 103.8436(4)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   7.08430(10)
_cell_length_b                   25.1223(2)
_cell_length_c                   8.23270(10)
_cell_measurement_reflns_used    18840
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.739
_cell_measurement_theta_min      3.802
_cell_volume                     1422.65(3)
_computing_cell_refinement       HKL2000
_computing_data_collection       DENZO
_computing_data_reduction        HKL2000
_computing_molecular_graphics    'CrystalStructure 4.1.1'
_computing_publication_material  'CrystalStructure 4.1.1 (Rigaku, 2015)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'Superflip (Palatinus, et al., 2007)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details
'1.00 degrees, -1.0 sec, detector distance 74.98 mm'
_diffrn_measurement_device_type  'CCD (MX225HE Rayonix)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.80000
_diffrn_reflns_av_R_equivalents  0.073
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            18840
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        28.685
_diffrn_reflns_theta_max         28.739
_diffrn_reflns_theta_min         3.802
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             636.00
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.55
_refine_diff_density_min         -0.56
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2532
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0589
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0253P)^2^+6.4079P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1381
_refine_ls_wR_factor_ref         0.1381
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2522
_reflns_number_total             2532
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c6cc02918c2.cif
_cod_data_source_block           NorCor_CN
_cod_database_code               7119000
_shelx_res_checksum              41963
_shelx_hkl_checksum              52276