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_4105154
_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            'C46 H58 F6 O10 S2'
_chemical_formula_weight         949.04
_chemical_name_systematic        C46H58O10F6S2
_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                 105.82(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.830(2)
_cell_length_b                   13.870(3)
_cell_length_c                   16.020(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2315.3(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      10(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_radiation_monochromator  silicium
_diffrn_radiation_wavelength     0.62
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9834
_diffrn_reflns_theta_full        23.24
_diffrn_reflns_theta_max         23.24
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    0.196
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.361
_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         1.005
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3160
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0511
_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^)+(0.1248P)^2^+12.8871P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1414
_refine_ls_wR_factor_ref         0.1360
_reflns_number_gt                2960
_reflns_number_total             3160
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja905484u_si_003.cif
_cod_data_source_block           x
_cod_original_cell_volume        2315.2(8)
_cod_database_code               4105154