Regulation of NH-tautomerism in N-confused porphyrin by N-alkylation.
Toganoh, Motoki; Yamamoto, Takaaki; Hihara, Takayoshi; Akimaru, Hisanori; Furuta, Hiroyuki; Organic & biomolecular chemistry 10 (2012) 4367–4374; doi:10.1039/c2ob25351h

data_7152378
_publ_section_title
;
 Regulation of NH-tautomerism in N-confused porphyrin by N-alkylation.
;
_journal_issue                   22
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              4367
_journal_page_last               4374
_journal_paper_doi               10.1039/c2ob25351h
_journal_volume                  10
_journal_year                    2012
_chemical_formula_moiety         'C45 H32 N4, C H2 Cl2'
_chemical_formula_sum            'C46 H34 Cl2 N4'
_chemical_formula_weight         713.71
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_cell_angle_alpha                84.614(14)
_cell_angle_beta                 73.106(11)
_cell_angle_gamma                74.751(13)
_cell_formula_units_Z            2
_cell_length_a                   10.881(4)
_cell_length_b                   12.396(5)
_cell_length_c                   14.261(6)
_cell_measurement_reflns_used    4768
_cell_measurement_temperature    123
_cell_measurement_theta_max      30.32
_cell_measurement_theta_min      1.49
_cell_volume                     1775.4(12)
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17372
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_exptl_absorpt_coefficient_mu    0.223
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             744.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.620
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     471
_refine_ls_number_reflns         7962
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0696
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0945P)^2^+1.3007P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1837
_refine_ls_wR_factor_ref         0.1934
_reflns_number_gt                6633
_reflns_number_total             7964
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c2ob25351h.txt
_cod_data_source_block           inner-Me_NCTPP
_cod_original_cell_volume        1775.4(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7152378