An ESIPT fluorophore with a switchable intramolecular hydrogen bond for applications in solid-state fluorochromism and white light generation
Ken-ichi Sakai; Saki Tsuchiya; Takemitsu Kikuchi; Tomoyuki Akutagawa; Journal of Materials Chemistry C 4 (2016) 2011–2016; doi:10.1039/C5TC04290A

data_7234587
_publ_section_title
;
 An ESIPT fluorophore with a switchable intramolecular hydrogen bond for
 applications in solid-state fluorochromism and white light generation
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              2011
_journal_page_last               2016
_journal_paper_doi               10.1039/C5TC04290A
_journal_volume                  4
_journal_year                    2016
_chemical_formula_moiety         'C35 H28 Cl N3 O3 S'
_chemical_formula_sum            'C35 H28 Cl N3 O3 S'
_chemical_formula_weight         606.14
_chemical_name_systematic        'protonated BTImP'
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 99.1818(17)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   7.3303(2)
_cell_length_b                   23.9278(7)
_cell_length_c                   17.5078(6)
_cell_measurement_reflns_used    7323
_cell_measurement_temperature    100
_cell_measurement_theta_max      68.03
_cell_measurement_theta_min      3.15
_cell_volume                     3031.49(16)
_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    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0929
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34180
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_theta_full        68.230
_diffrn_reflns_theta_max         68.230
_diffrn_reflns_theta_min         3.154
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.086
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1264.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.50
_refine_diff_density_min         -0.64
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     402
_refine_ls_number_reflns         5533
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1729
_refine_ls_R_factor_gt           0.1044
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1884P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2405
_refine_ls_wR_factor_ref         0.3273
_reflns_number_gt                2411
_reflns_number_total             5533
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            J-Mater-Chem-C-2016-4-2011.cif
_cod_data_source_block           cryst13
_cod_original_cell_volume        3031.49(17)
_cod_database_code               7234587