Highly selective and sensitive fluorescent “TURN-ON” furan-based Schiff base for zinc(ii) ion probing: chemical synthesis, DFT studies, and X-ray crystal structure
N. R., Divyashree; Revanasiddappa, Hosakere D.; Yathirajan, H. S.; N. R., Bhavya; M., Mahendra; Iqbal, Muzaffar; Shivamallu, Chandan; Amachawadi, Raghavendra G.; Kollur, Shiva Prasad; New Journal of Chemistry 47 (2023) 17420–17433; doi:10.1039/D3NJ02466K

data_7062697
_publ_section_title
;
 Highly selective and sensitive fluorescent &#x201C;TURN-ON&#x201D;
 furan-based Schiff base for zinc(ii) ion probing: chemical synthesis, DFT
 studies, and X-ray crystal structure
;
_journal_issue                   37
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              17420
_journal_page_last               17433
_journal_paper_doi               10.1039/D3NJ02466K
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C13 H12 Br N O2'
_chemical_formula_sum            'C13 H12 Br N O2'
_chemical_formula_weight         294.15
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc29ksl8
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2022-01-04 deposited with the CCDC.	2023-08-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.165(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8284(8)
_cell_length_b                   4.5391(4)
_cell_length_c                   23.789(2)
_cell_measurement_reflns_used    2427
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.79
_cell_measurement_theta_min      2.62
_cell_volume                     1264.29(18)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction Ltd., 2009)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction Ltd., 2009)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction Ltd., 2009)
;
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;  
Oxford Diffraction Xcalibur (TM) Single Crystal X-ray Diffractometer 
with Sapphire CCD Detector.
;
_diffrn_measurement_method
;
Rotation method data acquisition using omega scans.
;
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            4310
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.347
_diffrn_reflns_theta_min         3.324
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.240
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.14345
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd., 2009
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_description       rod
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.480
_exptl_crystal_size_min          0.480
_refine_diff_density_max         0.562
_refine_diff_density_min         -1.363
_refine_diff_density_rms         0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         2312
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0981
_refine_ls_R_factor_gt           0.0686
_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^)+(0.0945P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1549
_refine_ls_wR_factor_ref         0.1731
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1593
_reflns_number_total             2312
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj02466k2.cif
_cod_data_source_block           global
_cod_depositor_comments          'Adding full bibliography for 7062697.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7062697
_shelx_estimated_absorpt_t_min   0.294
_shelx_estimated_absorpt_t_max   0.305
_shelxl_version_number           2014/6
_shelx_res_checksum              23337