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_7717036
_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         'C18 H14 Br N3 O2 S'
_chemical_formula_sum            'C18 H14 Br N3 O2 S'
_chemical_formula_weight         416.29
_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   mixed
_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                90
_cell_angle_beta                 93.108(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.886(3)
_cell_length_b                   12.995(5)
_cell_length_c                   19.157(7)
_cell_measurement_reflns_used    9539
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.19
_cell_measurement_theta_min      2.64
_cell_volume                     1711.7(12)
_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 0.997
_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  0.0466
_diffrn_reflns_av_unetI/netI     0.0150
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            101740
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.189
_diffrn_reflns_theta_min         2.644
_diffrn_source                   'Shielded Microfocus tube'
_exptl_absorpt_coefficient_mu    2.541
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'R.H.Blessing,Acta Crystallogr A1995,51,33'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_description       'Rectangular Block'
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.373
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.187
_exptl_transmission_factor_max   0.6480
_exptl_transmission_factor_min   0.4510
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       0.0011(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3800
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0362P)^2^+0.9299P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.0838
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2976
_reflns_number_total             3800
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01977f2.cif
_cod_data_source_block           IOD1052_Br5_MONOP_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_original_cell_volume        1711.7(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7717036
_shelx_estimated_absorpt_t_min   0.451
_shelx_estimated_absorpt_t_max   0.648
_shelx_res_checksum              88290
_shelx_hkl_checksum              26932