Synthesis of Highly Twisted and Fully π-Conjugated Porphyrinic Oligomers.
Ito, Satoru; Hiroto, Satoru; Lee, Sangsu; Son, Minjung; Hisaki, Ichiro; Yoshida, Takuya; Kim, Dongho; Kobayashi, Nagao; Shinokubo, Hiroshi; Journal of the American Chemical Society 137 (2015) 142–145; doi:10.1021/ja511905f

data_4123220
_publ_section_title
;
 Synthesis of Highly Twisted and Fully \p-Conjugated Porphyrinic
 Oligomers.
;
_journal_issue                   1
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              142
_journal_page_last               145
_journal_paper_doi               10.1021/ja511905f
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'C224 H196 N22 Ni4'
_chemical_formula_weight         3430.86
_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-2014
_cell_angle_alpha                92.0430(10)
_cell_angle_beta                 97.3700(10)
_cell_angle_gamma                97.475(3)
_cell_formula_units_Z            6
_cell_length_a                   21.2281(7)
_cell_length_b                   30.8431(8)
_cell_length_c                   60.989(2)
_cell_measurement_temperature    293(2)
_cell_volume                     39210(2)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.613
_diffrn_measured_fraction_theta_max 0.898
_diffrn_radiation_wavelength     0.800
_diffrn_reflns_av_unetI/netI     0.3032
_diffrn_reflns_Laue_measured_fraction_full 0.613
_diffrn_reflns_Laue_measured_fraction_max 0.898
_diffrn_reflns_point_group_measured_fraction_full 0.613
_diffrn_reflns_point_group_measured_fraction_max 0.898
_diffrn_reflns_theta_full        28.685
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.138
_exptl_absorpt_coefficient_mu    0.328
_exptl_crystal_density_diffrn    0.872
_exptl_crystal_F_000             10836
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.639
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     6637
_refine_ls_number_reflns         86971
_refine_ls_number_restraints     6581
_refine_ls_restrained_S_all      2.313
_refine_ls_R_factor_all          0.2480
_refine_ls_R_factor_gt           0.0883
_refine_ls_shift/su_max          0.071
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1291P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2149
_refine_ls_wR_factor_ref         0.2644
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17420
_reflns_number_total             86971
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja511905f_si_006.cif
_cod_data_source_block           shelxd_a
_cod_depositor_comments
'Adding full bibliography for 4123219--4123222.cif.'
_cod_database_code               4123220
_shelxl_version_number           2014-3
_shelx_res_checksum              7200
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