Highly Emissive Excited–State Intramolecular Proton Transfer (ESIPT) Inspired 2–(2′–Hydroxy) BenzothiazoleFluorene Motifs: Spectroscopic and Photophysical Properties Investigation
Padalkar, Vikas S.; Sakamaki, Daisuke; Tohnai, Norimitsu; Akutagawa, Tomoyuki; Sakai, Ken-ichi; Seki, Shu; RSC Adv.  (2015) –; doi:10.1039/C5RA17980G

data_7222145
_publ_section_title
;
 Highly Emissive Excited--State Intramolecular Proton Transfer (ESIPT)
 Inspired 2--(2&#x2032;--Hydroxy) Benzothiazole&#xF02D;Fluorene Motifs:
 Spectroscopic and Photophysical Properties Investigation
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA17980G
_journal_year                    2015
_chemical_formula_moiety         'C51 H48 N2 O2 S2'
_chemical_formula_sum            'C51 H48 N2 O2 S2'
_chemical_formula_weight         785.07
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2015-07-03 deposited with the CCDC.
2015-09-14 downloaded from the CCDC.
;
_cell_angle_alpha                65.8221(8)
_cell_angle_beta                 86.8240(9)
_cell_angle_gamma                70.2805(8)
_cell_formula_units_Z            2
_cell_length_a                   11.7603(2)
_cell_length_b                   14.1138(3)
_cell_length_c                   14.5223(3)
_cell_measurement_reflns_used    19084
_cell_measurement_temperature    123
_cell_measurement_theta_max      71.59
_cell_measurement_theta_min      3.35
_cell_volume                     2060.40(7)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Superflip (Palatinus, et al., 2007)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23668
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_theta_full        68.250
_diffrn_reflns_theta_max         68.250
_diffrn_reflns_theta_min         3.352
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.505
_exptl_absorpt_correction_T_max  0.927
_exptl_absorpt_correction_T_min  0.816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             832.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.46
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     522
_refine_ls_number_reflns         7367
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0604P)^2^+0.5964P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1171
_reflns_number_gt                6229
_reflns_number_total             7367
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c5ra17980g2.cif
_cod_data_source_block           20150408Sakamaki
_cod_original_cell_volume        2060.39(7)
_cod_database_code               7222145