Dark to bright fluorescence state by inter-connecting fluorophores: concentration-dependent blue to NIR emission and live cell imaging applications
Gayathri, Parthasarathy; Subramaniyan, Siva Bala; Veerappan, Anbazhagan; Anwarhussaini, Syed; Jayanty, Subbalakshmi; Pannipara, Mehboobali; Al-Sehemi, Abdullah G.; Moon, Dohyun; Anthony, Savarimuthu Philip; New Journal of Chemistry 46 (2022) 16409–16418; doi:10.1039/D2NJ03457C

data_7061685
_publ_section_title
;
 Dark to bright fluorescence state by inter-connecting fluorophores:
 concentration-dependent blue to NIR emission and live cell imaging
 applications
;
_journal_issue                   34
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16409
_journal_page_last               16418
_journal_paper_doi               10.1039/D2NJ03457C
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C64 H44 N2 O6'
_chemical_formula_sum            'C64 H44 N2 O6'
_chemical_formula_weight         937.01
_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   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-10-15 deposited with the CCDC.	2022-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                91.35(3)
_cell_angle_beta                 94.15(3)
_cell_angle_gamma                93.85(3)
_cell_formula_units_Z            2
_cell_length_a                   11.796(2)
_cell_length_b                   12.213(2)
_cell_length_c                   16.518(3)
_cell_measurement_reflns_used    50087
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      33.679
_cell_measurement_theta_min      0.350
_cell_volume                     2367.1(7)
_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>(Putx&Brandenburg, 2014)'
_computing_publication_material  '<i>publCIF</i>(Westrip, 2010)'
_computing_structure_refinement  '<i>SHELXL-2018</i>(Sheldrick, 2018)'
_computing_structure_solution    '<i>SHELXT-2018</i>(Sheldrick, 2018)'
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.610
_diffrn_reflns_av_R_equivalents  0.1495
_diffrn_reflns_av_unetI/netI     0.2930
_diffrn_reflns_Laue_measured_fraction_full 0.947
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23250
_diffrn_reflns_point_group_measured_fraction_full 0.947
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_theta_full        21.469
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.435
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.815
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'<i>HKL3000sm Scalepack</i>(Otwinowski et.al,2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_description       plate
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.018
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.720
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         12050
_refine_ls_number_restraints     690
_refine_ls_restrained_S_all      0.704
_refine_ls_R_factor_all          0.3367
_refine_ls_R_factor_gt           0.0918
_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^)+(0.1457P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2373
_refine_ls_wR_factor_ref         0.3220
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2168
_reflns_number_total             12050
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj03457c2.cif
_cod_data_source_block           SPA525
_cod_depositor_comments          'Adding full bibliography for 7061685.cif.'
_cod_original_cell_volume        2367.1(8)
_cod_database_code               7061685
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.995
_shelx_estimated_absorpt_t_max   0.999
_shelx_res_checksum              5400