A naked eye colorimetric sensor for alcohol vapor discrimination and amplified spontaneous emission (ASE) from a highly fluorescent excited-state intramolecular proton transfer (ESIPT) molecule
Ling Chen; Shao-Yun Yin; Mei Pan; Kai Wu; Hai-Ping Wang; Ya-Nan Fan; Cheng-Yong Su; Journal of Materials Chemistry C 4 (2016) 6962–6966; doi:10.1039/C6TC01308B

data_7234902
_publ_section_title
;
 A naked eye colorimetric sensor for alcohol vapor discrimination and
 amplified spontaneous emission (ASE) from a highly fluorescent
 excited-state intramolecular proton transfer (ESIPT) molecule
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              6962
_journal_page_last               6966
_journal_paper_doi               10.1039/C6TC01308B
_journal_volume                  4
_journal_year                    2016
_chemical_formula_moiety         'C27 H17 F3 N2 O'
_chemical_formula_sum            'C27 H17 F3 N2 O'
_chemical_formula_weight         442.42
_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
_cell_angle_alpha                90
_cell_angle_beta                 93.617(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.1247(5)
_cell_length_b                   10.5410(4)
_cell_length_c                   14.3333(4)
_cell_measurement_reflns_used    4794
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.8170
_cell_measurement_theta_min      3.4430
_cell_volume                     2129.81(13)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.834
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.834
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13336
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.834
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.968
_diffrn_reflns_theta_min         2.848
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_refine_diff_density_max         0.190
_refine_diff_density_min         -0.182
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         5156
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0522
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1000P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1509
_refine_ls_wR_factor_ref         0.1789
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3207
_reflns_number_total             5156
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            J-Mater-Chem-C-2016-4-6962.cif
_cod_data_source_block           6
_cod_database_code               7234902
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C21(H21), C17(H17), C25(H25), C3(H3), C23(H23), C18(H18), C5(H5),
 C20(H20), C26(H26), C1(H1), C2(H2), C6(H6), C11(H11), C14(H14), C13(H13)
2.b Idealised tetrahedral OH refined as rotating group:
 O1(H1A)
;
_shelx_res_checksum              15388
_shelx_hkl_checksum              51432