The development of two fluorescent chemosensors for the selective detection of Zn<sup>2+</sup> and Al<sup>3+</sup> ions in a quinoline platform by tuning the substituents in the receptor part: elucidation of the structures of the metal-bound chemosensors and biological studies.
Ghorai, Pravat; Pal, Kunal; Karmakar, Parimal; Saha, Amrita; Dalton transactions (Cambridge, England : 2003) 49 (2020) 4758–4773; doi:10.1039/c9dt04902a

data_7703638
_publ_section_title
;
 The development of two fluorescent chemosensors for the selective
 detection of Zn<sup>2+</sup> and Al<sup>3+</sup> ions in a quinoline
 platform by tuning the substituents in the receptor part: elucidation of
 the structures of the metal-bound chemosensors and biological studies.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4758
_journal_page_last               4773
_journal_paper_doi               10.1039/c9dt04902a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C33 H18.5 Br4 Cl3 N4 O2 Zn'
_chemical_formula_weight         994.38
_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-2017/1
_audit_update_record
;
2019-10-17 deposited with the CCDC.	2020-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                80.891(3)
_cell_angle_beta                 66.130(3)
_cell_angle_gamma                63.965(3)
_cell_formula_units_Z            2
_cell_length_a                   11.5856(9)
_cell_length_b                   12.9455(10)
_cell_length_c                   13.6796(10)
_cell_measurement_reflns_used    600
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.202
_cell_measurement_theta_min      1.751
_cell_volume                     1685.3(2)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2031
_diffrn_reflns_av_unetI/netI     0.1594
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            52107
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.202
_diffrn_reflns_theta_min         1.751
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    5.747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABAS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.959
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             963
_exptl_transmission_factor_max   0.7425
_exptl_transmission_factor_min   0.6025
_refine_diff_density_max         0.825
_refine_diff_density_min         -0.809
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         7292
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.2214
_refine_ls_R_factor_gt           0.1150
_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^)+14.0784P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1490
_refine_ls_wR_factor_ref         0.1781
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3548
_reflns_number_total             7292
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt04902a2.cif
_cod_data_source_block           shelx
_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 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7703638--7703639.cif.
;
_cod_original_formula_sum        'C33 H18.50 Br4 Cl3 N4 O2 Zn'
_cod_database_code               7703638
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              72690