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_1558386
_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'
_chemical_formula_weight         404.45
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 129.290(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.063(2)
_cell_length_b                   27.127(5)
_cell_length_c                   8.2526(14)
_cell_measurement_reflns_used    4660
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.5
_cell_volume                     2090.1(7)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_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  0.0310
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            15624
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.525
_diffrn_reflns_theta_min         1.501
_exptl_absorpt_coefficient_mu    0.082
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_description       Square
_exptl_crystal_F_000             848
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details
;
 Flack x determined using 1215 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         4660
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.1045
_refine_ls_R_factor_gt           0.0735
_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^)+(0.1220P)^2^+1.4956P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2065
_refine_ls_wR_factor_ref         0.2338
_reflns_Friedel_coverage         0.932
_reflns_Friedel_fraction_full    0.972
_reflns_Friedel_fraction_max     0.935
_reflns_number_gt                3205
_reflns_number_total             4660
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp0c04115_si_001.cif
_cod_data_source_block           Compound3b
_cod_depositor_comments
'Adding full bibliography for 1558383--1558387.cif.'
_cod_original_cell_volume        2090.0(6)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               1558386
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              95728
_shelx_hkl_checksum              31643