Dual sensing of methionine and aspartic acid in aqueous medium by a quinoline-based fluorescent probe.
Elamathi, C.; Butcher, R. J.; Mohankumar, A.; Sundararaj, P.; Elango, K. P.; Kalaivani, P.; Prabhakaran, R.; Dalton transactions (Cambridge, England : 2003) 50 (2021) 8820–8830; doi:10.1039/d1dt00648g

data_7707450
_publ_section_title
;
 Dual sensing of methionine and aspartic acid in aqueous medium by a
 quinoline-based fluorescent probe.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8820
_journal_page_last               8830
_journal_paper_doi               10.1039/d1dt00648g
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C19 H20 Cu N6 O9, H2 O'
_chemical_formula_sum            'C19 H22 Cu N6 O10'
_chemical_formula_weight         557.96
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_audit_update_record
;
2021-05-03 deposited with the CCDC.	2021-05-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_c                   25.7631(10)
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_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      3.9170
_cell_volume                     2263.85(15)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 20185b)'
_computing_structure_solution    'Shelxt (Sheldrick, 2015a)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.6501
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0801
_diffrn_reflns_Laue_measured_fraction_full 0.995
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_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            20963
_diffrn_reflns_point_group_measured_fraction_full 0.997
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         41.150
_diffrn_reflns_theta_min         3.539
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.034
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_exptl_absorpt_correction_T_min  0.811
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_description       plate
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.255
_exptl_crystal_size_mid          0.213
_exptl_crystal_size_min          0.055
_refine_diff_density_max         0.770
_refine_diff_density_min         -0.995
_refine_diff_density_rms         0.104
_refine_ls_abs_structure_details
;
 Flack x determined using 3087 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.013(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         13555
_refine_ls_number_restraints     79
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0510
_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^)+(0.0290P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.1061
_reflns_Friedel_coverage         0.677
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.808
_reflns_number_gt                10088
_reflns_number_total             13555
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00648g2.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7707448--7707450.cif.'
_cod_database_code               7707450
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              9068
_shelx_hkl_checksum              17606