A 13C and 1H NMR spectroscopic investigation of the structure of the iminium ion with a dipolar form in metal complexes of 2-N-substituted N-confused porphyrins.
Chang, Wen-Pin; Lin, Wen-Chain; Chen, Jyh-Horung; Wang, Shin-Shin; Tung, Jo-Yu; Dalton transactions (Cambridge, England : 2003) 41 (2012) 13454–13464; doi:10.1039/c2dt31426f

data_7029984
_publ_section_title
;
 A 13C and 1H NMR spectroscopic investigation of the structure of the
 iminium ion with a dipolar form in metal complexes of 2-N-substituted
 N-confused porphyrins.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13454
_journal_page_last               13464
_journal_paper_doi               10.1039/c2dt31426f
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C47 H33 Cl N4 O2 Zn'
_chemical_formula_sum            'C47 H33 Cl N4 O2 Zn'
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_cell_angle_alpha                90.00
_cell_angle_beta                 96.174(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.9685(2)
_cell_length_b                   14.8500(3)
_cell_length_c                   23.3388(4)
_cell_measurement_reflns_used    11528
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      71.6141
_cell_measurement_theta_min      2.9733
_cell_volume                     4124.00(13)
_computing_cell_refinement
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CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_data_collection
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CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_data_reduction
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CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
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_diffrn_measured_fraction_theta_full 0.985
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_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           CuK\a
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_diffrn_reflns_limit_h_max       14
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_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17527
_diffrn_reflns_theta_full        71.00
_diffrn_reflns_theta_max         71.75
_diffrn_reflns_theta_min         3.53
_diffrn_source                   'fine-focus sealed tube'
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_exptl_absorpt_correction_T_max  1.00000
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_exptl_absorpt_process_details
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
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_platon_squeeze_details
;
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_refine_diff_density_max         1.339
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         7902
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0691P)^2^+7.2579P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1318
_refine_ls_wR_factor_ref         0.1358
_reflns_number_gt                6800
_reflns_number_total             7902
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31426f.txt
_cod_data_source_block           znmba
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7029984