A dual-mode highly selective and sensitive Schiff base chemosensor for fluorescent colorimetric detection of Ni<sup>2+</sup> and colorimetric detection of Cu<sup>2</sup>.
Manna, Amit Kumar; Rout, Kalyani; Chowdhury, Shubhamoy; Patra, Goutam K.; Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology 18 (2019) 1512–1525; doi:10.1039/c9pp00114j

data_1550824
_publ_section_title
;
 A dual-mode highly selective and sensitive Schiff base chemosensor for
 fluorescent colorimetric detection of Ni<sup>2+</sup> and colorimetric
 detection of Cu<sup>2</sup>.
;
_journal_issue                   6
_journal_name_full
'Photochemical &amp; photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology'
_journal_page_first              1512
_journal_page_last               1525
_journal_paper_doi               10.1039/c9pp00114j
_journal_volume                  18
_journal_year                    2019
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C22 H19 N3 O4'
_chemical_formula_sum            'C22 H19 N3 O4'
_chemical_formula_weight         389.41
_space_group_IT_number           7
_space_group_name_Hall           'P -2yac'
_space_group_name_H-M_alt        'P 1 n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_update_record
;
2018-08-29 deposited with the CCDC.    2019-04-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.559(4)
_cell_length_b                   24.701(9)
_cell_length_c                   17.801(8)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     3763(3)
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       Serial
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.240
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            40836
_diffrn_reflns_theta_full        26.073
_diffrn_reflns_theta_max         26.605
_diffrn_reflns_theta_min         2.288
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1620
_refine_diff_density_max         1.10
_refine_diff_density_min         -1.04
_refine_ls_extinction_coef       400(110)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   0.9400
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1064
_refine_ls_number_reflns         7809
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.1612
_refine_ls_R_factor_gt           0.0788
_refine_ls_shift/su_max          3.3806405
_refine_ls_shift/su_mean         0.1324800
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.10P)^2^ + 5.42P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2611
_refine_ls_wR_factor_gt          0.1789
_refine_ls_wR_factor_ref         0.2595
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              31
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                3798
_reflns_number_total             7842
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.1608
_oxford_refine_ls_scale          0.2518(5)
_oxford_reflns_number_all        7815
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_cod_data_source_file            c9pp00114j2.cif
_cod_data_source_block           1
_cod_depositor_comments
;

2019-05-26
Changing absolutely absurd Z value and formula 
                 miguel

 Adding full bibliography for 1550824--1550825.cif.
;
_cod_original_cell_volume        3763.3(16)
_cod_original_sg_symbol_H-M      'P 1 n 1 '
_cod_original_formula_moiety     'C2.35 H1.87 N0.32 O0.43'
_cod_original_formula_sum        'C2.35 H1.87 N0.32 O0.43'
_cod_original_formula_units_Z    75
_cod_original_formula_weight     41.38
_cod_database_code               1550824