Selective colorimetric sensing of fluoride in an aqueous solution by amino-naphthoquinone and its Co(ii), Ni(ii), Cu(ii) and Zn(ii) complexes – effect of complex formation on sensing behaviour
Parthiban, C.; Ciattini, Samuele; Chelazzi, Laura; Elango, Kuppanagounder P.; RSC Adv. 6 (2016) 91265–; doi:10.1039/C6RA19309A

data_7226612
_publ_section_title
;
 Selective colorimetric sensing of fluoride in an aqueous solution by
 amino-naphthoquinone and its Co(ii), Ni(ii), Cu(ii) and Zn(ii) complexes
 -- effect of complex formation on sensing behaviour
;
_journal_issue                   94
_journal_name_full               'RSC Adv.'
_journal_page_first              91265
_journal_paper_doi               10.1039/C6RA19309A
_journal_volume                  6
_journal_year                    2016
_chemical_absolute_configuration unk
_chemical_formula_sum            'C16 H12 Cl N O2 S'
_chemical_formula_weight         317.78
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2016-04-14T11:23:36-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2016-04-29 deposited with the CCDC.
2016-09-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.614(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.6442(12)
_cell_length_b                   4.2788(2)
_cell_length_c                   14.2732(7)
_cell_measurement_reflns_used    4163
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.4880
_cell_measurement_theta_min      4.8110
_cell_volume                     1443.92(12)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.901
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10345
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.854
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.422
_diffrn_reflns_theta_min         4.454
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.412
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_description       prism
_exptl_crystal_F_000             656
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details
;
 Flack x determined using 1151 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.02(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3397
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0453
_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^)+(0.0744P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1254
_reflns_number_gt                2846
_reflns_number_total             3397
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra19309a2.cif
_cod_data_source_block           provalaura
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7226612
_exptl_absorpt_empirical_full_min 0.905
_exptl_absorpt_empirical_full_max 1.255
_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
;