Photoinduced swing of a diarylethene thin broad sword shaped crystal: a study on the detailed mechanism
Fujimoto, Ayako; Fujinaga, Noriko; Nishimura, Ryo; Hatano, Eri; Kono, Luna; Nagai, Akira; Sekine, Akiko; Hattori, Yohei; Kojima, Yuko; Yasuda, Nobuhiro; Morimoto, Masakazu; Yokojima, Satoshi; Nakamura, Shinichiro; Feringa, Ben L.; Uchida, Kingo; Chemical Science 11 (2020) 12307–12315; doi:10.1039/D0SC05388K

data_1559632
_publ_section_title
;
 Photoinduced swing of a diarylethene thin broad sword shaped crystal: a
 study on the detailed mechanism
;
_journal_issue                   45
_journal_name_full               'Chemical Science'
_journal_page_first              12307
_journal_page_last               12315
_journal_paper_doi               10.1039/D0SC05388K
_journal_volume                  11
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_sum            'C33 H28 F6 N2 O2 S2'
_chemical_formula_weight         662.69
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc23zjj5
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-12-09 deposited with the CCDC.	2020-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.3010(9)
_cell_length_b                   14.4564(10)
_cell_length_c                   37.499(3)
_cell_measurement_reflns_used    93217
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      16.005
_cell_measurement_theta_min      1.063
_cell_volume                     6668.4(9)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'PILATUS3 X CdTe 1M'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  Si_311
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.4246
_diffrn_reflns_av_R_equivalents  0.1593
_diffrn_reflns_av_unetI/netI     0.1112
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            93217
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        14.759
_diffrn_reflns_theta_max         16.005
_diffrn_reflns_theta_min         1.063
_diffrn_source                   'SPring-8 BL02B1'
_exptl_absorpt_coefficient_mu    0.067
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_description       'broad sword shaped crystal'
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.734
_exptl_crystal_size_mid          0.024
_exptl_crystal_size_min          0.022
_refine_diff_density_max         0.825
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details
;
 Flack x determined using 2500 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.20(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     807
_refine_ls_number_reflns         15264
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1441
_refine_ls_R_factor_gt           0.0900
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1381P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2276
_refine_ls_wR_factor_ref         0.2656
_reflns_Friedel_coverage         0.819
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                8511
_reflns_number_total             15264
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc05388k4.cif
_cod_data_source_block           1oRR_THF_hexane_6_120K
_cod_original_cell_volume        6668.4(8)
_cod_database_code               1559632
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.952
_shelx_estimated_absorpt_t_max   0.998
_shelx_res_checksum              31572