Reversible Photoredox Switching of Porphyrin-Bridged Bis-2,6-di-tert-butylphenols
Shinsuke Ishihara; Jonathan P. Hill; Atsuomi Shundo; Gary J. Richards; Jan Labuta; Kei Ohkubo; Shunichi Fukuzumi; Akira Sato; Mark R. J. Elsegood; Simon J. Teat; Katsuhiko Ariga; Journal of the American Chemical Society 133 (2011) 16119–16126; doi:10.1021/ja2056165

data_4106915
_publ_contact_author
; 
'Jonathan P. Hill'
;
_publ_contact_author_email       jonathan.hill@nims.go.jp
_publ_contact_author_phone       '+81 29 860 4399'
_publ_section_title
;
 Reversible Photoredox Switching of Porphyrin-Bridged
 Bis-2,6-di-tert-butylphenols
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16119
_journal_page_last               16126
_journal_paper_doi               10.1021/ja2056165
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C76 H75 N4 O8'
_chemical_formula_weight         1171.56
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_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                111.834(4)
_cell_angle_beta                 91.375(4)
_cell_angle_gamma                113.717(4)
_cell_formula_units_Z            2
_cell_length_a                   14.677(4)
_cell_length_b                   14.833(4)
_cell_length_c                   17.768(5)
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      26.942
_cell_measurement_theta_min      2.188
_cell_volume                     3218.1(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.927
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0178
_diffrn_reflns_av_sigmaI/netI    0.0250
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25939
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    0.063
_exptl_absorpt_correction_T_max  0.8014
_exptl_absorpt_correction_T_min  0.3287
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2008/1, Sheldrick, G.M., (2008)'
_exptl_crystal_colour            darkgreen
_exptl_crystal_density_diffrn    1.017
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.996
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     776
_refine_ls_number_reflns         12382
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0667
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1062P)^2^+2.3194P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1833
_refine_ls_wR_factor_ref         0.1943
_reflns_number_gt                10383
_reflns_number_total             12382
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja2056165_si_003.cif
_cod_data_source_block           qpme32
_cod_original_cell_volume        3218.2(15)
_cod_database_code               4106915