Selective detection of hypochlorous acid in living cervical cancer cells with an organoselenium-based BOPPY probe
Shelar, Divyesh S.; Malankar, Gauri S.; M., Manikandan; Patra, Malay; Butcher, Ray J.; Manjare, Sudesh T.; New Journal of Chemistry 46 (2022) 17610–17618; doi:10.1039/D2NJ02956A

data_7061751
_publ_section_title
;
 Selective detection of hypochlorous acid in living cervical cancer cells
 with an organoselenium-based BOPPY probe
;
_journal_issue                   36
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              17610
_journal_page_last               17618
_journal_paper_doi               10.1039/D2NJ02956A
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C18 H16 B2 F4 N4 Se'
_chemical_formula_sum            'C18 H16 B2 F4 N4 Se'
_chemical_formula_weight         464.93
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-02-17 deposited with the CCDC.	2022-08-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.288(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.7742(11)
_cell_length_b                   13.2156(9)
_cell_length_c                   9.4460(8)
_cell_measurement_reflns_used    5812
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.456
_cell_measurement_theta_min      2.313
_cell_volume                     1899.5(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT, SADABS and XPREP'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            20626
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.276
_diffrn_reflns_theta_min         2.677
_exptl_absorpt_coefficient_mu    2.027
_exptl_absorpt_correction_T_max  0.1525
_exptl_absorpt_correction_T_min  0.0902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_description       needle
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.035
_refine_diff_density_max         1.247
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         4696
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0501
_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^)+(0.0796P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1224
_refine_ls_wR_factor_ref         0.1320
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3633
_reflns_number_total             4696
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj02956a2.cif
_cod_data_source_block           probe_4
_cod_depositor_comments          'Adding full bibliography for 7061751.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7061751
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.631
_shelx_estimated_absorpt_t_max   0.932
_shelx_res_checksum              39120