2-(Naphthalen-1-yl)thiophene as a New Motif for Porphyrinoids: Meso-Fused Carbaporphyrin.
Hong, Jung-Ho; Aslam, Adil S.; Ishida, Masatoshi; Mori, Shigeki; Furuta, Hiroyuki; Cho, Dong-Gyu; Journal of the American Chemical Society 138 (2016) 4992–4995; doi:10.1021/jacs.6b01063

data_4124935
_publ_section_title
;
 2-(Naphthalen-1-yl)thiophene as a New Motif for Porphyrinoids: Meso-Fused
 Carbaporphyrin.
;
_journal_issue                   15
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4992
_journal_page_last               4995
_journal_paper_doi               10.1021/jacs.6b01063
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C46 H32 N2 Pd S, C H4 O'
_chemical_formula_sum            'C47 H36 N2 O Pd S'
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_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 100.014(5)
_cell_angle_gamma                102.029(4)
_cell_formula_units_Z            2
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_cell_length_c                   15.617(6)
_cell_measurement_reflns_used    6683
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.09
_cell_measurement_theta_min      2.35
_cell_volume                     1743.5(11)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.1.1 (Rigaku, 2015)'
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_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_min       -12
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_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29774
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_full        25.242
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_diffrn_source                   'Varimax 50 kV 24 mA Rotating anode'
_exptl_absorpt_coefficient_mu    0.634
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_exptl_absorpt_correction_T_min  0.906
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_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         8377
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0423
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_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0240P)^2^+2.4250P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                7702
_reflns_number_total             8377
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b01063_si_003.cif
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_cod_depositor_comments
'Adding full bibliography for 4124934--4124935.cif.'
_cod_original_cell_volume        1743.6(11)
_cod_database_code               4124935
_shelx_shelxl_version_number     2014/7
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_shelx_res_checksum              74946
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