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_4106917
_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_moiety         'C60 H60 N4 O2, C6 H6'
_chemical_formula_sum            'C66 H66 N4 O2'
_chemical_formula_weight         947.23
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.053(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.1484(12)
_cell_length_b                   9.4351(5)
_cell_length_c                   27.3906(15)
_cell_measurement_reflns_used    9954
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.21
_cell_measurement_theta_min      2.49
_cell_volume                     5364.1(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX 2 CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Advanced Light Source station 11.3.1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_reflns_av_R_equivalents  0.1121
_diffrn_reflns_av_sigmaI/netI    0.0781
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            70584
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         1.22
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS v2008/2, Sheldrick, G.M., (2008)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_description       plate
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.431
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     662
_refine_ls_number_reflns         19311
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.1511
_refine_ls_R_factor_gt           0.1436
_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^)+(0.1846P)^2^+22.0410P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3606
_refine_ls_wR_factor_ref         0.3669
_reflns_number_gt                17506
_reflns_number_total             19311
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja2056165_si_005.cif
_cod_data_source_block           jph5
_cod_database_code               4106917