Self-Contained Photoacid Generator Triggered by Photocyclization of Triangle Terarylene Backbone.
Nakashima, Takuya; Tsuchie, Kenta; Kanazawa, Rui; Li, Ruiji; Iijima, Shunsuke; Galangau, Olivier; Nakagawa, Hisako; Mutoh, Katsuya; Kobayashi, Yoichi; Abe, Jiro; Kawai, Tsuyoshi; Journal of the American Chemical Society 137 (2015) 7023–7026; doi:10.1021/jacs.5b02826

data_4123760
_publ_section_title
;
 Self-Contained Photoacid Generator Triggered by Photocyclization of
 Triangle Terarylene Backbone.
;
_journal_issue                   22
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7023
_journal_page_last               7026
_journal_paper_doi               10.1021/jacs.5b02826
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         'C27 H18 N2 O S3'
_chemical_formula_sum            'C27 H18 N2 O S3'
_chemical_formula_weight         482.63
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   11.7242(2)
_cell_length_b                   8.21002(10)
_cell_length_c                   46.3771(9)
_cell_measurement_reflns_used    44234
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.06
_cell_volume                     4464.07(13)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0827
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_limit_l_min       -60
_diffrn_reflns_number            72025
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.356
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2000.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.520
_refine_diff_density_min         -0.450
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     299
_refine_ls_number_reflns         5128
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0411P)^2^+3.8831P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1038
_reflns_number_gt                4231
_reflns_number_total             5128
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja5b02826_si_002.cif
_cod_data_source_block           BT-OMe2
_cod_depositor_comments
'Adding full bibliography for 4123759--4123760.cif.'
_cod_original_cell_volume        4464.06(13)
_cod_database_code               4123760