Ring-fused porphyrins: extension of π-conjugation significantly affects the aromaticity and optical properties of the porphyrin π-systems and the Lewis acidity of the central metal ions.
Saegusa, Yuta; Ishizuka, Tomoya; Komamura, Keiyu; Shimizu, Soji; Kotani, Hiroaki; Kobayashi, Nagao; Kojima, Takahiko; Physical chemistry chemical physics : PCCP 17 (2015) 15001–15011; doi:10.1039/c5cp01420d

data_7220455
_publ_section_title
;
 Ring-fused porphyrins: extension of \p-conjugation significantly affects
 the aromaticity and optical properties of the porphyrin \p-systems and
 the Lewis acidity of the central metal ions.
;
_journal_issue                   22
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              15001
_journal_page_last               15011
_journal_paper_doi               10.1039/c5cp01420d
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C53 H21 F12 N5 Zn'
_chemical_formula_weight         1021.12
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-05-07 deposited with the CCDC.
2015-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                107.054(11)
_cell_angle_beta                 107.580(10)
_cell_angle_gamma                105.011(12)
_cell_formula_units_Z            4
_cell_length_a                   16.724(13)
_cell_length_b                   16.971(14)
_cell_length_c                   20.045(16)
_cell_measurement_reflns_used    1243
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      20.2558
_cell_measurement_theta_min      2.3251
_cell_volume                     4793(7)
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_collection       'Bruker Instrument Service v2009, 11, 0, 0'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Univ. of Glasgow, 2014)'
_computing_publication_material
'ORTEP-3 for Windows (Univ. of Glasgow, 2014)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.723
_diffrn_measured_fraction_theta_max 0.980
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0828
_diffrn_reflns_av_unetI/netI     0.2813
_diffrn_reflns_laue_measured_fraction_full 0.723
_diffrn_reflns_laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18428
_diffrn_reflns_point_group_measured_fraction_full 0.723
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         22.667
_diffrn_reflns_theta_min         1.165
_exptl_absorpt_coefficient_mu    0.601
_exptl_absorpt_correction_T_max  0.7446
_exptl_absorpt_correction_T_min  0.5192
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_description       plate
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.972
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.838
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1279
_refine_ls_number_reflns         12549
_refine_ls_number_restraints     104
_refine_ls_restrained_S_all      0.848
_refine_ls_R_factor_all          0.1890
_refine_ls_R_factor_gt           0.0835
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s^2^(Fo^2^)+(0.0903P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1802
_refine_ls_wR_factor_ref         0.2096
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4918
_reflns_number_total             12549
_reflns_threshold_expression     'I > 2s(I)'
_cod_data_source_file            c5cp01420d2.cif
_cod_data_source_block           gusa30
_cod_depositor_comments
'Adding full bibliography for 7220453--7220455.cif.'
_cod_database_code               7220455
_audit_block_doi                 10.5517/cc148gpk
_shelx_estimated_absorpt_t_min   0.889
_shelx_estimated_absorpt_t_max   0.971
_shelxl_version_number           2013-4
_shelx_res_checksum              10356