Turn-on mode fluorescence photoswitching of diarylethene single crystals
Morimoto, Masakazu; Kashihara, Ryota; Mutoh, Katsuya; Kobayashi, Yoichi; Abe, Jiro; Sotome, Hikaru; Ito, Syoji; Miyasaka, Hiroshi; Irie, Masahiro; CrystEngComm 18 (2016) 7241–; doi:10.1039/C6CE00725B

data_7226714
_publ_section_title
;
 Turn-on mode fluorescence photoswitching of diarylethene single crystals
;
_journal_issue                   38
_journal_name_full               CrystEngComm
_journal_page_first              7241
_journal_paper_doi               10.1039/C6CE00725B
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C41 H34 F6 O4 S2'
_chemical_formula_weight         768.80
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2016-03-31 deposited with the CCDC.
2016-05-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.2963(9)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.5618(3)
_cell_length_b                   16.5325(4)
_cell_length_c                   31.0145(7)
_cell_measurement_reflns_used    394
_cell_measurement_temperature    93.(2)
_cell_measurement_theta_max      35.5347
_cell_measurement_theta_min      3.0391
_cell_volume                     7346.3(3)
_computing_cell_refinement       'APEX3 v2015.9-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            50195
_diffrn_reflns_theta_full        66.59
_diffrn_reflns_theta_max         66.59
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    1.944
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3184
_exptl_crystal_size_max          0.377
_exptl_crystal_size_mid          0.287
_exptl_crystal_size_min          0.038
_refine_diff_density_max         0.850
_refine_diff_density_min         -0.820
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1011
_refine_ls_number_reflns         12905
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0572P)^2^+7.6505P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1175
_refine_ls_wR_factor_ref         0.1197
_reflns_number_gt                12067
_reflns_number_total             12905
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce00725b3.cif
_cod_data_source_block           2a
_cod_database_code               7226714
_shelx_res_checksum              24691