2,3-diphenyl-5,6,7,8-tetrahydroquinoxaline based potential optical chemosensor for detection of Ni2+ ions: Anticancer activity and biosensor imaging
Patra, Goutam Kumar; Dutta, Srishti; Kumar, Dishen; Pandey, Abhilash; Manna, Sounik; Choudhury, Sujata Maiti; Sahu, Devanand; Sharma, Vanshika; Kumari, Niraj; New Journal of Chemistry 49 (2025) 11906–11919; doi:10.1039/D5NJ01816A

data_7063852
_publ_section_title
;
 2,3-diphenyl-5,6,7,8-tetrahydroquinoxaline based potential optical
 chemosensor for detection of Ni2+ ions: Anticancer activity and biosensor
 imaging
;
_journal_issue                   27
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11906
_journal_page_last               11919
_journal_paper_doi               10.1039/D5NJ01816A
_journal_volume                  49
_journal_year                    2025
_chemical_formula_sum            'C20 H18 N2 O0'
_chemical_formula_weight         286.36
_chemical_name_common            ORGANIC
_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_update_record
;
2025-01-25 deposited with the CCDC.	2025-06-10 downloaded from the CCDC.
;
_cell_angle_alpha                78.746(2)
_cell_angle_beta                 86.935(2)
_cell_angle_gamma                79.975(2)
_cell_formula_units_Z            2
_cell_length_a                   5.9539(3)
_cell_length_b                   11.1308(6)
_cell_length_c                   11.7050(7)
_cell_measurement_reflns_used    5716
_cell_measurement_temperature    150.(2)
_cell_measurement_theta_max      30.2946
_cell_measurement_theta_min      2.3367
_cell_volume                     749.03(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            27469
_diffrn_reflns_theta_full        30.50
_diffrn_reflns_theta_max         30.50
_diffrn_reflns_theta_min         2.34
_diffrn_source_type              'MICRO FOCUS TUBE'
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.9960
_exptl_absorpt_correction_T_min  0.9610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATES
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.530
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.051
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.249
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         4565
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0506
_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^)+(0.0473P)^2^+0.3242P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1360
_reflns_number_gt                3168
_reflns_number_total             4565
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj01816a2.cif
_cod_data_source_block           SNDMS23
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_database_code               7063852
_shelx_res_checksum              47890