A new 7-diethylamino-4-hydroxycoumarin based reversible colorimetric/fluorometric probe for sequential detection of Al3+/PPi and its potential use in biodetection and bioimaging applications
Mathivanan, Moorthy; Tharmalingam, Balamurugan; Devaraj, Thangaraj; Murugan, Abinayaselvi; Lin, Chia-Her; Jothi, Mathivanan; Murugesapandian, Balasubramanian; New Journal of Chemistry 45 (2021) 6067–6079; doi:10.1039/D0NJ05718E

data_7060448
_publ_section_title
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 A new 7-diethylamino-4-hydroxycoumarin based reversible
 colorimetric/fluorometric probe for sequential detection of Al3+/PPi and
 its potential use in biodetection and bioimaging applications
;
_journal_issue                   13
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6067
_journal_page_last               6079
_journal_paper_doi               10.1039/D0NJ05718E
_journal_volume                  45
_journal_year                    2021
_chemical_formula_sum            'C20 H20 N4 O4'
_chemical_formula_weight         380.40
_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
;
2020-07-13 deposited with the CCDC.	2021-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                63.6610(10)
_cell_angle_beta                 84.3720(10)
_cell_angle_gamma                82.3240(10)
_cell_formula_units_Z            2
_cell_length_a                   4.9758(2)
_cell_length_b                   13.6254(5)
_cell_length_c                   15.0972(6)
_cell_measurement_reflns_used    1007
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.3702
_cell_measurement_theta_min      1.6701
_cell_volume                     908.20(6)
_computing_cell_refinement       'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XT, VERSION 2014/4'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            52560
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.321
_diffrn_reflns_theta_min         2.700
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7129
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lump
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.339
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.042
_refine_diff_density_max         0.643
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4515
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.1088
_refine_ls_R_factor_gt           0.0868
_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^)+(0.1030P)^2^+0.9518P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2355
_refine_ls_wR_factor_ref         0.2509
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3388
_reflns_number_total             4515
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj05718e2.cif
_cod_data_source_block           DR16_a
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7060448.cif.
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_cod_database_code               7060448
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              81815