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_7233036
_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            'C14 H12 N2 O2'
_chemical_formula_weight         240.26
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-10-20 deposited with the CCDC.    2019-07-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.560(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.524(3)
_cell_length_b                   5.9394(12)
_cell_length_c                   13.232(2)
_cell_measurement_temperature    296(2)
_cell_volume                     1190.4(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0971
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12164
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        20.809
_diffrn_reflns_theta_max         20.809
_diffrn_reflns_theta_min         1.344
_exptl_absorpt_coefficient_mu    0.092
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_F_000             504
_refine_diff_density_max         0.160
_refine_diff_density_min         -0.205
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         1239
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0525
_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^)+(0.0829P)^2^+0.3605P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1276
_refine_ls_wR_factor_ref         0.1502
_reflns_Friedel_coverage         0.000
_reflns_number_gt                915
_reflns_number_total             1239
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ra03652k2.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        1190.3(4)
_cod_database_code               7233036
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              51047