Photochromism of a spiro-functionalized diarylethene derivative: multi-colour fluorescence modulation with a photon-quantitative photocyclization reactivity.
Nakagawa, Tetsuya; Miyasaka, Yosuke; Yokoyama, Yasushi; Chemical communications (Cambridge, England) 54 (2018) 3207–3210; doi:10.1039/c8cc00566d

data_7121251
_publ_section_title
;
 Photochromism of a spiro-functionalized diarylethene derivative:
 multi-colour fluorescence modulation with a photon-quantitative
 photocyclization reactivity.
;
_journal_issue                   26
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3207
_journal_page_last               3210
_journal_paper_doi               10.1039/c8cc00566d
_journal_volume                  54
_journal_year                    2018
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C47 H33 N3 S2'
_chemical_formula_sum            'C47 H33 N3 S2'
_chemical_formula_weight         703.92
_chemical_name_systematic
4,4'-(10-phenyl-10H-spiro[acridine-9,1'-indene]-2',3'-diyl)bis(5-methyl-2-phenylthiazole)
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2017-12-13 deposited with the CCDC.
2018-01-29 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 110.2112(12)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   9.99169(11)
_cell_length_b                   14.13348(14)
_cell_length_c                   13.64326(15)
_cell_measurement_reflns_used    8450
_cell_measurement_temperature    223
_cell_measurement_theta_max      73.98
_cell_measurement_theta_min      4.65
_cell_volume                     1808.03(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_diffrn_ambient_temperature      223
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11725
_diffrn_reflns_point_group_measured_fraction_full 0.868
_diffrn_reflns_point_group_measured_fraction_max 0.828
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.328
_diffrn_reflns_theta_min         4.660
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.626
_exptl_absorpt_correction_T_max  0.794
_exptl_absorpt_correction_T_min  0.664
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       nONE
_exptl_crystal_F_000             736.00
_exptl_crystal_size_max          0.177
_exptl_crystal_size_mid          0.168
_exptl_crystal_size_min          0.142
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.30
_refine_ls_abs_structure_details
;
 Flack x determined using 2215 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.002(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     469
_refine_ls_number_reflns         6119
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0645P)^2^+0.1541P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.1005
_reflns_Friedel_coverage         0.635
_reflns_Friedel_fraction_full    0.729
_reflns_Friedel_fraction_max     0.671
_reflns_number_gt                5924
_reflns_number_total             6119
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c8cc00566d2.cif
_cod_data_source_block           spiro_DAE
_cod_depositor_comments          'Adding full bibliography for 7121251.cif.'
_cod_database_code               7121251
_shelx_res_checksum              33814
_shelx_hkl_checksum              40934