Fluorescent Photochromic Diarylethene That Turns on with Visible Light.
Sumi, Takaki; Kaburagi, Tomohiro; Morimoto, Masakazu; Une, Kanako; Sotome, Hikaru; Ito, Syoji; Miyasaka, Hiroshi; Irie, Masahiro; Organic letters 17 (2015) 4802–4805; doi:10.1021/acs.orglett.5b02361

data_1555305
_publ_section_title
;
 Fluorescent Photochromic Diarylethene That Turns on with Visible Light.
;
_journal_issue                   19
_journal_name_full               'Organic letters'
_journal_page_first              4802
_journal_page_last               4805
_journal_paper_doi               10.1021/acs.orglett.5b02361
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C36 H26 N2 O4 S2'
_chemical_formula_weight         614.71
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                112.8251(10)
_cell_angle_beta                 96.4272(11)
_cell_angle_gamma                96.2488(13)
_cell_formula_units_Z            2
_cell_length_a                   7.8828(2)
_cell_length_b                   13.6596(3)
_cell_length_c                   14.9014(3)
_cell_measurement_temperature    93(2)
_cell_volume                     1449.13(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type
;
 Bruker, SMART APEX2
;
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0182
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10088
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        66.588
_diffrn_reflns_theta_max         66.588
_diffrn_reflns_theta_min         3.264
_exptl_absorpt_coefficient_mu    2.036
_exptl_absorpt_correction_T_max  0.8200
_exptl_absorpt_correction_T_min  0.5800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS, Sheldrick
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         4916
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0421
_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^)+(0.0787P)^2^+0.5346P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1177
_refine_ls_wR_factor_ref         0.1215
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4433
_reflns_number_total             4916
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ol5b02361_si_003.cif
_cod_data_source_block           1c
_cod_database_code               1555305
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.580
_shelx_estimated_absorpt_t_max   0.822
_shelx_res_checksum              7122
_shelx_hkl_checksum              57021