Tautomerism-Induced Cis-Trans Isomerization of Pyridylethenyl N-Confused Porphyrin.
Sakashita, Ryuichi; Oka, Yasutaka; Akimaru, Hisanori; Kesavan, Praseetha E.; Ishida, Masatoshi; Toganoh, Motoki; Ishizuka, Tomoya; Mori, Shigeki; Furuta, Hiroyuki; The Journal of organic chemistry 82 (2017) 8686–8696; doi:10.1021/acs.joc.7b01770

data_4032725
_publ_section_title
;
 Tautomerism-Induced Cis-Trans Isomerization of Pyridylethenyl N-Confused
 Porphyrin.
;
_journal_issue                   16
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              8686
_journal_page_last               8696
_journal_paper_doi               10.1021/acs.joc.7b01770
_journal_volume                  82
_journal_year                    2017
_chemical_formula_moiety         'C55 H28 Ag F12 N5'
_chemical_formula_sum            'C55 H28 Ag F12 N5'
_chemical_formula_weight         1094.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 107.336(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.698(19)
_cell_length_b                   16.005(10)
_cell_length_c                   22.173(14)
_cell_measurement_reflns_used    7670
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      1.44
_cell_volume                     10060(11)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'CrystalStructure 4.2.4 (Rigaku, 2016)'
_computing_publication_material  'CrystalStructure 4.2.4 (Rigaku, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1229
_diffrn_reflns_av_unetI/netI     0.1154
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            49762
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.374
_diffrn_reflns_theta_min         1.864
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    0.487
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             4384
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.669
_refine_diff_density_min         -0.917
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     714
_refine_ls_number_reflns         11349
_refine_ls_number_restraints     156
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.1276
_refine_ls_R_factor_gt           0.0863
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0750P)^2^+20.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1852
_refine_ls_wR_factor_ref         0.2131
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7694
_reflns_number_total             11349
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo7b01770_si_002.cif
_cod_data_source_block           shelxl
_cod_database_code               4032725
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              94295
_shelx_hkl_checksum              67409
_shelx_fab_checksum              70044