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_7152377
_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         'C50 H44 N4 O Si'
_chemical_formula_sum            'C50 H44 N4 O Si'
_chemical_formula_weight         744.98
_chemical_name_systematic
;
?
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.488(9)
_cell_angle_beta                 83.720(8)
_cell_angle_gamma                80.284(9)
_cell_formula_units_Z            2
_cell_length_a                   10.344(4)
_cell_length_b                   13.082(5)
_cell_length_c                   14.935(6)
_cell_measurement_reflns_used    2222
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      23.2
_cell_measurement_theta_min      2.54
_cell_volume                     1976.3(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0869
_diffrn_reflns_av_sigmaI/netI    0.1553
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11471
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark violet'
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.854
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         7315
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.854
_refine_ls_R_factor_all          0.1429
_refine_ls_R_factor_gt           0.0620
_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^)+(0.0670P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1426
_refine_ls_wR_factor_ref         0.1653
_reflns_number_gt                3229
_reflns_number_total             7315
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ob25351h.txt
_cod_data_source_block           N-SEM-NCTPP
_cod_original_cell_volume        1976.4(13)
_cod_database_code               7152377