Ethynylene-linked Figure-Eight Octaphyrin(1.2.1.1.1.2.1.1): Synthesis and Characterization of Its Two Oxidation States.
Sahoo, Krushna Chandra; Majewski, Marcin A.; Stępień, Marcin; Rath, Harapriya; The Journal of organic chemistry 82 (2017) 8317–8322; doi:10.1021/acs.joc.7b01592

data_4032667
_publ_section_title
;
 Ethynylene-linked Figure-Eight Octaphyrin(1.2.1.1.1.2.1.1): Synthesis and
 Characterization of Its Two Oxidation States.
;
_journal_issue                   15
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              8317
_journal_page_last               8322
_journal_paper_doi               10.1021/acs.joc.7b01592
_journal_volume                  82
_journal_year                    2017
_chemical_formula_moiety         'C98 H62 F16 N4 O5 S4'
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_chemical_melting_point          300
_chemical_name_common            'Expanded porphyrin'
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'Ethynylene linked [40] Figure-eight Octaphyrin'
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_cell_length_c                   20.9655(5)
_cell_measurement_temperature    100
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_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
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_diffrn_reflns_limit_k_min       -21
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_diffrn_reflns_limit_l_min       -24
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_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         10.236
_exptl_absorpt_coefficient_mu    0.178
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_F_000             1846
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.118
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1194
_refine_ls_number_reflns         16014
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1106
_refine_ls_R_factor_gt           0.0888
_refine_ls_shift/su_max          4.093
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1211P)^2^+10.2522P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2321
_refine_ls_wR_factor_ref         0.2519
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12352
_reflns_number_total             16014
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 4032667.cif.'
_cod_database_code               4032667
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