Subtle structural variation in azine/imine derivatives controls Zn2+ sensitivity: ESIPT-CHEF combination for nano-molar detection of Zn2+ with DFT support
Khanra, Somnath; Ta, Sabyasachi; Ghosh, Milan; Chatterjee, Sudeshna; Das, Debasis; RSC Advances 9 (2019) 21302–; doi:10.1039/C9RA03652K

data_7233035
_publ_section_title
;
 Subtle structural variation in azine/imine derivatives controls Zn2+
 sensitivity: ESIPT-CHEF combination for nano-molar detection of Zn2+ with
 DFT support
;
_journal_issue                   37
_journal_name_full               'RSC Advances'
_journal_page_first              21302
_journal_paper_doi               10.1039/C9RA03652K
_journal_volume                  9
_journal_year                    2019
_chemical_formula_sum            'C20 H16 N3 O4'
_chemical_formula_weight         362.36
_chemical_name_systematic        'NPED SNND'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-06-09 deposited with the CCDC.    2019-07-01 downloaded from the CCDC.
;
_cell_angle_alpha                88.542(3)
_cell_angle_beta                 73.254(2)
_cell_angle_gamma                70.084(3)
_cell_formula_units_Z            4
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_cell_length_b                   11.1818(6)
_cell_length_c                   16.0637(8)
_cell_measurement_reflns_used    6389
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.03
_cell_measurement_theta_min      2.39
_cell_volume                     1751.83(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.930
_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  0.0189
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.930
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
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_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17563
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.098
_diffrn_reflns_theta_min         1.328
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Off
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_exptl_crystal_description       Plate
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_exptl_crystal_size_max          0.16
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_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.776
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_refine_ls_extinction_coef       0.014(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.575
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         8741
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.575
_refine_ls_R_factor_all          0.1113
_refine_ls_R_factor_gt           0.0749
_refine_ls_shift/su_max          0.081
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2233
_refine_ls_wR_factor_ref         0.2493
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5603
_reflns_number_total             8741
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ra03652k2.cif
_cod_data_source_block           NPED_SNND_0m_a
_cod_database_code               7233035
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              48837