Time-Resolved X-ray Diffraction of the Photochromic α-Styrylpyrylium Trifluoromethanesulfonate Crystal Films Reveals Ultrafast Structural Switching
Jörg Hallmann; Wolfgang Morgenroth; Carsten Paulmann; Jav Davaasambuu; Qingyu Kong; Michael Wulff; Simone Techert; Journal of the American Chemical Society 131 (2009) 15018–15025; doi:10.1021/ja905484u

data_4105153
_publ_section_title
;
 Time-Resolved X-ray Diffraction of the Photochromic \a-Styrylpyrylium
 Trifluoromethanesulfonate Crystal Films Reveals Ultrafast Structural
 Switching
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15018
_journal_page_last               15025
_journal_paper_doi               10.1021/ja905484u
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C23 H29 F3 O5 S'
_chemical_formula_weight         474.52
_chemical_name_systematic        C23H29O5F3S
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 101.55(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.230(2)
_cell_length_b                   14.660(3)
_cell_length_c                   15.920(3)
_cell_measurement_temperature    10(2)
_cell_volume                     2339.2(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      10(2)
_diffrn_measured_fraction_theta_full 0.740
_diffrn_measured_fraction_theta_max 0.740
_diffrn_radiation_monochromator  silicium
_diffrn_radiation_wavelength     0.62
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15467
_diffrn_reflns_theta_full        38.35
_diffrn_reflns_theta_max         38.35
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.194
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_description       cubic
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          200
_exptl_crystal_size_mid          170
_exptl_crystal_size_min          150
_refine_diff_density_max         0.725
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         9643
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0633P)^2^+1.5614P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1103
_refine_ls_wR_factor_ref         0.1154
_reflns_number_gt                8413
_reflns_number_total             9643
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja905484u_si_002.cif
_cod_data_source_block           x
_cod_database_code               4105153