Facile, cost effective synthesis and DFT-based studies of substituted aryl hydrazones of β-diketones: a new selective fluorescent chemosensor for Co2+
Subhasri, Annamalai; Anbuselvan, Chinnadurai; Analytical Methods 6 (2014) 5596–; doi:10.1039/C4AY00653D

data_1514339
_publ_section_title
;
 Facile, cost effective synthesis and DFT-based studies of substituted
 aryl hydrazones of \b-diketones: a new selective fluorescent chemosensor
 for Co2+
;
_journal_issue                   15
_journal_name_full               'Analytical Methods'
_journal_page_first              5596
_journal_paper_doi               10.1039/C4AY00653D
_journal_volume                  6
_journal_year                    2014
_chemical_formula_sum            'C2.11 H2.39 N0.42 O0.7'
_chemical_formula_weight         44.82
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_date             2013-12-07T19:02:29-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 110.851(15)
_cell_angle_gamma                90
_cell_formula_units_Z            57
_cell_length_a                   23.380(3)
_cell_length_b                   6.9690(7)
_cell_length_c                   19.937(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3035.7(7)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.847
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.847
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6184
_diffrn_reflns_point_group_measured_fraction_full 0.634
_diffrn_reflns_point_group_measured_fraction_max 0.518
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.062
_diffrn_reflns_theta_min         3.068
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_F_000             1344
_refine_diff_density_max         0.182
_refine_diff_density_min         -0.145
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details
;
 Flack x determined using 622 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.1(7)
_refine_ls_extinction_coef       0.0010(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         4217
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0388P)^2^+0.2153P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0906
_reflns_number_gt                3368
_reflns_number_total             4217
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ay00653d2.cif
_cod_data_source_block           nar
_cod_depositor_comments          'Adding full bibliography for 1514339.cif.'
_cod_original_sg_symbol_H-M      'C c'
_cod_original_formula_sum        'C2.11 H2.39 N0.42 O0.70'
_cod_database_code               1514339