Delayed Fluorescence, Room Temperature Phosphorescence, and Mechanofluorochromic Naphthalimides: Differential Imaging of Normoxia and Hypoxia Live Cancer Cells.
Jena, Satyam; Dhanalakshmi, Pandi; Bano, Gulista; Thilagar, Pakkirisamy; The journal of physical chemistry. B 124 (2020) 5393–5406; doi:10.1021/acs.jpcb.0c04115

data_1558383
_publ_section_title
;
 Delayed Fluorescence, Room Temperature Phosphorescence, and
 Mechanofluorochromic Naphthalimides: Differential Imaging of Normoxia and
 Hypoxia Live Cancer Cells.
;
_journal_issue                   26
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              5393
_journal_page_last               5406
_journal_paper_doi               10.1021/acs.jpcb.0c04115
_journal_volume                  124
_journal_year                    2020
_chemical_formula_sum            'C27 H20 N2 O2 S'
_chemical_formula_weight         436.51
_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
_cell_angle_alpha                86.212(4)
_cell_angle_beta                 84.496(4)
_cell_angle_gamma                72.066(3)
_cell_formula_units_Z            4
_cell_length_a                   12.3819(14)
_cell_length_b                   12.8413(14)
_cell_length_c                   14.0834(16)
_cell_measurement_reflns_used    9762
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      2.9
_cell_volume                     2119.1(4)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            63784
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.566
_diffrn_reflns_theta_min         2.908
_exptl_absorpt_coefficient_mu    0.181
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_description       needle
_exptl_crystal_F_000             912
_refine_diff_density_max         0.668
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         9762
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.1238
_refine_ls_R_factor_gt           0.0920
_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^)+(0.1040P)^2^+7.1215P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2942
_refine_ls_wR_factor_ref         0.3128
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6656
_reflns_number_total             9762
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp0c04115_si_001.cif
_cod_data_source_block           Compound1
_cod_depositor_comments
;
Adding full bibliography for 1558383--1558387.cif.

2022-03-18
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum        'C54 H40 N4 O4 S2'
_cod_original_formula_units_Z    2
_cod_original_formula_weight     873.02
_cod_database_code               1558383
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              46485
_shelx_hkl_checksum              14818