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_1555304
_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                105.7500(10)
_cell_angle_beta                 96.5090(10)
_cell_angle_gamma                100.3480(10)
_cell_formula_units_Z            2
_cell_length_a                   10.9720(3)
_cell_length_b                   11.3560(3)
_cell_length_c                   12.6933(3)
_cell_measurement_temperature    93(2)
_cell_volume                     1475.31(7)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type
;
 Bruker, SMART APEX2
;
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0171
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 0.946
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9666
_diffrn_reflns_point_group_measured_fraction_full 0.946
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        66.272
_diffrn_reflns_theta_max         66.272
_diffrn_reflns_theta_min         3.672
_exptl_absorpt_coefficient_mu    2.000
_exptl_absorpt_correction_T_max  0.844
_exptl_absorpt_correction_T_min  0.613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS, Sheldrick
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.271
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.088
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.057
_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     399
_refine_ls_number_reflns         4880
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0697P)^2^+0.7068P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1090
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4622
_reflns_number_total             4880
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ol5b02361_si_002.cif
_cod_data_source_block           1cis
_cod_database_code               1555304
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.613
_shelx_estimated_absorpt_t_max   0.844
_shelx_res_checksum              14532
_shelx_hkl_checksum              78239