Stacked antiaromatic porphyrins
Ryo Nozawa; Hiroko Tanaka; Won-Young Cha; Yongseok Hong; Ichiro Hisaki; Soji Shimizu; Ji-Young Shin; Tim Kowalczyk; Stephan Irle; Dongho Kim; Hiroshi Shinokubo; Nature Communications 7 (2016) 13620–; doi:10.1038/ncomms13620

data_1547744
_publ_section_title
;
 Stacked antiaromatic porphyrins
;
_journal_name_full               'Nature Communications'
_journal_page_first              13620
_journal_paper_doi               10.1038/ncomms13620
_journal_volume                  7
_journal_year                    2016
_chemical_formula_moiety         'C64 H40 N8 Ni2 S2, 2(C H Cl3)'
_chemical_formula_sum            'C66 H42 Cl6 N8 Ni2 S2'
_chemical_formula_weight         1341.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 99.5763(4)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   24.7680(2)
_cell_length_b                   13.84760(10)
_cell_length_c                   33.0065(3)
_cell_measurement_reflns_used    68849
_cell_measurement_temperature    93
_cell_measurement_theta_max      28.998
_cell_measurement_theta_min      1.408
_cell_volume                     11162.73(16)
_computing_cell_refinement       HKL2000
_computing_data_collection       HKL2000
_computing_data_reduction        HKL2000
_computing_molecular_graphics    'CrystalStructure 4.2'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement.details
' 1.00 degrees, -1.0 sec, detector distance 74.82 mm'
_diffrn_measurement_device_type  'BL38B1 at SPring-8, CCD(MX225HE Rayonix)'
_diffrn_measurement.method       '\w scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.80000
_diffrn_reflns_av_R_equivalents  0.077
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            68849
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        28.685
_diffrn_reflns_theta_max         28.998
_diffrn_reflns_theta_min         1.408
_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    1.596
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5472.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.87
_refine_diff_density_min         -1.66
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     793
_refine_ls_number_reflns         10347
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0719
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1161P)^2^+67.9093P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2003
_refine_ls_wR_factor_ref         0.2032
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9694
_reflns_number_total             10347
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ncomms13620-s3.cif
_cod_data_source_block           5b
_cod_database_code               1547744
_shelx_res_checksum              78311
_shelx_hkl_checksum              52714