Synthesis of tunable, red fluorescent aggregation-enhanced emissive organic fluorophores: stimuli-responsive high contrast off–on fluorescence switching
Hariharan, Palamarneri Sivaraman; Gayathri, Parthasarathy; Kundu, Anu; Karthikeyan, Subramanian; Moon, Dohyun; Anthony, Savarimuthu Philip; CrystEngComm 20 (2018) 643–; doi:10.1039/C7CE01867C

data_7229785
_publ_section_title
;
 Synthesis of tunable, red fluorescent aggregation-enhanced emissive
 organic fluorophores: stimuli-responsive high contrast off--on
 fluorescence switching
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              643
_journal_paper_doi               10.1039/C7CE01867C
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C26 H23 N3 O4'
_chemical_formula_sum            'C26 H23 N3 O4'
_chemical_formula_weight         441.47
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-10-12 deposited with the CCDC.
2017-12-26 downloaded from the CCDC.
;
_cell_angle_alpha                103.57(3)
_cell_angle_beta                 98.82(3)
_cell_angle_gamma                99.79(3)
_cell_formula_units_Z            2
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_cell_length_b                   9.7480(19)
_cell_length_c                   12.153(2)
_cell_measurement_reflns_used    34965
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      33.548
_cell_measurement_theta_min      0.361
_cell_volume                     1081.3(4)
_computing_cell_refinement       '<i>HKL3000sm</i>(Otwinowski & Minor, 1997)'
_computing_data_collection
'<i>PAL BL2D-SMDC Program</i>(Shin et. al, 2016)'
_computing_data_reduction        '<i>HKL3000sm</i>(Otwinowski & Minor, 1997)'
_computing_molecular_graphics    '<i>DIAMOND 4</i>(Putz & Brandenburg, 2014)'
_computing_publication_material  '<i>enCifer 1.5.1</i>'
_computing_structure_refinement  '<i>SHELXL-2014</i> (Sheldrick, 2015)'
_computing_structure_solution    '<i>SHELXT-2014</i> (Sheldrick, 2015)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.630
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 0.945
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11249
_diffrn_reflns_point_group_measured_fraction_full 0.945
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_theta_full        22.210
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.560
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    0.072
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_exptl_absorpt_correction_T_min  0.983
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'<i>HKL3000sm Scalepack(Otwinowski & Minor, 1997)</i>'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_description       block
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.085
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.074
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       0.099(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         5693
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0469
_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^)+(0.0943P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1364
_refine_ls_wR_factor_ref         0.1443
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4528
_reflns_number_total             5693
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce01867c2.cif
_cod_data_source_block           SPA144
_cod_depositor_comments
'Adding full bibliography for 7229783--7229787.cif.'
_cod_original_cell_volume        1081.2(4)
_cod_database_code               7229785
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.994
_shelx_estimated_absorpt_t_max   0.995
_shelx_res_checksum              85352