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_7234897
_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         'C29 H17 F3 N2 O5, C3 H7 N O, C2 H6 O'
_chemical_formula_sum            'C34 H30 F3 N3 O7'
_chemical_formula_weight         649.61
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_cell_angle_alpha                91.976(4)
_cell_angle_beta                 92.533(4)
_cell_angle_gamma                113.252(5)
_cell_formula_units_Z            2
_cell_length_a                   10.4101(6)
_cell_length_b                   12.6325(6)
_cell_length_c                   13.2754(6)
_cell_measurement_reflns_used    3331
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.2450
_cell_measurement_theta_min      3.3150
_cell_volume                     1599.86(15)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.977
_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     0.710
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11560
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         3.074
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_description       block
_exptl_crystal_F_000             676
_refine_diff_density_max         0.677
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         6825
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.1111
_refine_ls_R_factor_gt           0.0739
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0756P)^2^+0.7739P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1701
_refine_ls_wR_factor_ref         0.1921
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4631
_reflns_number_total             6825
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            J-Mater-Chem-C-2016-4-6962.cif
_cod_data_source_block           1
_cod_database_code               7234897
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C1-O1AA = C1-C2AB
 1.5 with sigma of 0.02
 C2-C1
 1.5 with sigma of 0.02
 C2-C1
 1.5 with sigma of 0.02
 C2-C1
 1.5 with sigma of 0.02
 C2-C1
 1.5 with sigma of 0.02
 C2-C1
 1.5 with sigma of 0.02
 C2-C1
 1.5 with sigma of 0.02
 C2AB-C1
 1.5 with sigma of 0.02
 C2-C1 = C2AB-C1
 1.5 with sigma of 0.02
 C2AB-C1 = C2-C1
 1.5 with sigma of 0.02
 C2AB-C1
 1.53 with sigma of 0.02
 C2AB-C1
 1.53 with sigma of 0.02
 C2-C1
 1.53 with sigma of 0.02
 C2AB-C1 \\sim C1-C2
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
: with sigma of 0.1 and sigma for terminal atoms of 0.2
: with sigma of 0.1 and sigma for terminal atoms of 0.2
4. Others
 Sof(H1BD)=Sof(H1BE)=Sof(C2AB)=Sof(H2AB)=Sof(H2AC)=Sof(H2AD)=1-FVAR(1)
 Sof(H1AC)=Sof(H1AB)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1AC,H1AB), C1(H1BD,H1BE)
5.b Aromatic/amide H refined with riding coordinates:
 C0AA(H0AB), C26(H26), C22(H22), C32(H32), C25(H25), C5(H5A), C28(H28),
 C2AA(H2AA), C14(H14), C29(H29), C23(H23), C20(H20), C13(H13), C19(H19),
 C16(H16)
5.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C2AB(H2AB,H2AC,H2AD), C2(H2A,H2B,H2C)
5.d Idealised tetrahedral OH refined as rotating group:
 O3(H3), O0AA(H0AA), O1AA(H1AA)
;
_shelx_res_checksum              67086
_shelx_hkl_checksum              69111