Steady-state and time-resolved studies on the formation of skatolyl radicals photosensitized by 2-benzoylthiophene
Pérez-Prieto, Julia; Galian, Raquel E.; Morant-Miñana, Maria C.; Miranda, Miguel A.; Photochemical & Photobiological Sciences 2 (2003) 1200–1204; doi:10.1039/b307346g

data_1516485
_publ_section_title
;
 Steady-state and time-resolved studies on the formation of skatolyl
 radicals photosensitized by 2-benzoylthiophene
;
_journal_issue                   11
_journal_name_full               'Photochemical &amp; Photobiological Sciences'
_journal_page_first              1200
_journal_page_last               1204
_journal_paper_doi               10.1039/b307346g
_journal_volume                  2
_journal_year                    2003
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C20 H15 N O S'
_chemical_formula_sum            'C20 H15 N O S'
_chemical_formula_weight         317.39
_chemical_name_common            2003va01jp01
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2003-04-04T19:33:13-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 96.205(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   30.3283(5)
_cell_length_b                   12.9666(2)
_cell_length_c                   7.8988(1)
_cell_measurement_reflns_used    6162
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      74.48
_cell_measurement_theta_min      1.02
_cell_measurement_wavelength     1.54184
_cell_volume                     3088.04(8)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device       '135mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD2000
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       X==UH
_diffrn_orient_matrix_UB_11      0.00372
_diffrn_orient_matrix_UB_12      -0.03275
_diffrn_orient_matrix_UB_13      0.00373
_diffrn_orient_matrix_UB_21      0.0546
_diffrn_orient_matrix_UB_22      0
_diffrn_orient_matrix_UB_23      -0.05447
_diffrn_orient_matrix_UB_31      0.08982
_diffrn_orient_matrix_UB_32      0.0065
_diffrn_orient_matrix_UB_33      0.09004
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.113
_diffrn_reflns_av_unetI/netI     0.1628
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            56768
_diffrn_reflns_theta_full        72.54
_diffrn_reflns_theta_max         72.54
_diffrn_reflns_theta_min         3.71
_exptl_absorpt_coefficient_mu    1.879
_exptl_absorpt_correction_T_max  0.927
_exptl_absorpt_correction_T_min  0.600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         5987
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.939
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0687
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w==1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P==(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1728
_refine_ls_wR_factor_ref         0.1838
_reflns_number_gt                4277
_reflns_number_total             5987
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b307346g.txt
_cod_data_source_block           2003va01
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C20 H15 N1 O1 S1'
_cod_database_code               1516485