Fluorophore-quencher complexes (Cu<sup>2+</sup>/Al<sup>3+</sup>) of coumarin Schiff bases as chemosensors for the detection of L-glutamic acid and L-arginine: <i>in vitro</i> and <i>in vivo</i> studies.
Ranjani, M.; Thiruppathi, G. A.; Keerthana, V.; Ramya, M.; Kalaivani, P.; Selvakumar, S.; Shankar, R.; Srinivasan, K.; Sundararaj, P.; Prabhakaran, R.; Dalton transactions (Cambridge, England : 2003) 53 (2024) 16941–16955; doi:10.1039/d4dt01977f

data_7717035
_publ_section_title
;
 Fluorophore-quencher complexes (Cu<sup>2+</sup>/Al<sup>3+</sup>) of
 coumarin Schiff bases as chemosensors for the detection of L-glutamic
 acid and L-arginine: <i>in vitro</i> and <i>in vivo</i> studies.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16941
_journal_page_last               16955
_journal_paper_doi               10.1039/d4dt01977f
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C14 H14 Br N3 O2 S'
_chemical_formula_sum            'C14 H14 Br N3 O2 S'
_chemical_formula_weight         368.25
_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-2016/6
_audit_update_record
;
2023-12-28 deposited with the CCDC.	2024-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                104.764(6)
_cell_angle_beta                 109.118(6)
_cell_angle_gamma                106.152(6)
_cell_formula_units_Z            2
_cell_length_a                   8.0540(19)
_cell_length_b                   10.596(2)
_cell_length_c                   10.613(3)
_cell_measurement_reflns_used    9875
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.22
_cell_measurement_theta_min      2.43
_cell_volume                     759.9(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and Encifer'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-III CMOS Photon detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2695
_diffrn_reflns_av_unetI/netI     0.0927
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            27052
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.402
_diffrn_reflns_theta_min         2.197
_diffrn_source                   'Shielded Microfocus tube'
_exptl_absorpt_coefficient_mu    2.849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'R.H.Blessing,Acta Crystallogr A1995,51,33'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_description       ' Rectangular Block'
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_exptl_transmission_factor_max   0.8710
_exptl_transmission_factor_min   0.7840
_refine_diff_density_max         1.215
_refine_diff_density_min         -0.940
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         3442
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0551
_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^)+(0.0549P)^2^+0.3697P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1371
_refine_ls_wR_factor_ref         0.1509
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2799
_reflns_number_total             3442
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01977f2.cif
_cod_data_source_block           S2_a
_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 

 Adding full bibliography for 7717035--7717036.cif.
;
_cod_database_code               7717035
_shelx_estimated_absorpt_t_min   0.919
_shelx_estimated_absorpt_t_max   0.972
_shelx_res_checksum              27565
_shelx_hkl_checksum              51267