Arresting consecutive steps of a photochromic reaction: studies of β-thioxoketones combining laser photolysis with NMR detection.
Pietrzak, Mariusz; Dobkowski, Jacek; Gorski, Alexandr; Gawinkowski, Sylwester; Kijak, Michał; Luboradzki, Roman; Hansen, Poul Erik; Waluk, Jacek; Physical chemistry chemical physics : PCCP 16 (2014) 9128–9137; doi:10.1039/c4cp00530a

data_7214454
_publ_section_title
;
 Arresting consecutive steps of a photochromic reaction: studies of
 \b-thioxoketones combining laser photolysis with NMR detection.
;
_journal_issue                   19
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              9128
_journal_page_last               9137
_journal_paper_doi               10.1039/c4cp00530a
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C15 H12 O S'
_chemical_formula_weight         240.31
_space_group_IT_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.118(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4853(3)
_cell_length_b                   7.2462(2)
_cell_length_c                   13.1368(3)
_cell_measurement_temperature    100(1)
_cell_volume                     1176.59(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0142
_diffrn_reflns_av_sigmaI/netI    0.0201
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3838
_diffrn_reflns_theta_full        71.99
_diffrn_reflns_theta_max         71.99
_diffrn_reflns_theta_min         6.81
_exptl_absorpt_coefficient_mu    2.254
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2248
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0461P)^2^+0.7232P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0914
_refine_ls_wR_factor_ref         0.0939
_reflns_number_gt                2099
_reflns_number_total             2248
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4cp00530a2.cif
_cod_data_source_block           dpsx02
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7214454