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_1517300
_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            'C15 H17 N3 O4'
_chemical_formula_weight         303.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 115.39(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.628(5)
_cell_length_b                   6.8734(11)
_cell_length_c                   21.792(5)
_cell_measurement_temperature    273(2)
_cell_volume                     2926.6(13)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.855
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.855
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            5858
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.855
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.990
_diffrn_reflns_theta_min         3.142
_exptl_absorpt_coefficient_mu    0.102
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          1.000
_exptl_crystal_size_mid          0.800
_exptl_crystal_size_min          0.600
_refine_diff_density_max         0.216
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       0.0006(3)
_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   1.027
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         3328
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1012
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          0.044
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0478P)^2^+0.3204P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1339
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1982
_reflns_number_total             3328
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ay00653d2.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        2926.7(12)
_cod_database_code               1517300
_shelx_estimated_absorpt_t_min   0.905
_shelx_estimated_absorpt_t_max   0.942
_shelxl_version_number           2013-4
_shelx_res_checksum              24294