Benzothiazole based multi-analyte sensor for selective sensing of Zn2+ and Cd2+ and subsequent sensing of inorganic phosphates (Pi) in mixed aqueous medium
Singh, Rupinder; Gogoi, Abhijit; Das, Gopal; RSC Adv.  (2016) –; doi:10.1039/C6RA22840B

data_7227151
_publ_section_title
;
 Benzothiazole based multi-analyte sensor for selective sensing of Zn2+
 and Cd2+ and subsequent sensing of inorganic phosphates (Pi) in mixed
 aqueous medium
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA22840B
_journal_year                    2016
_chemical_formula_moiety         'C17 H12 N4 S'
_chemical_formula_sum            'C17 H12 N4 S'
_chemical_formula_weight         304.37
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-07-30 deposited with the CCDC.
2016-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.659(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.3771(9)
_cell_length_b                   6.2358(8)
_cell_length_c                   14.5374(13)
_cell_measurement_reflns_used    617
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.5650
_cell_measurement_theta_min      3.5630
_cell_volume                     748.64(14)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.876
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_unetI/netI     0.0816
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.876
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3885
_diffrn_reflns_point_group_measured_fraction_full 0.757
_diffrn_reflns_point_group_measured_fraction_max 0.637
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.738
_diffrn_reflns_theta_min         3.047
_exptl_absorpt_coefficient_mu    0.217
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.210
_refine_diff_density_min         -0.190
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details
;
 Flack x determined using 312 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.08(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3875
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1047
_refine_ls_R_factor_gt           0.0604
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0600P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1258
_refine_ls_wR_factor_ref         0.1546
_reflns_Friedel_coverage         0.334
_reflns_Friedel_fraction_full    0.464
_reflns_Friedel_fraction_max     0.350
_reflns_number_gt                1631
_reflns_number_total             3820
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra22840b2.cif
_cod_data_source_block           Quin_SBz
_cod_database_code               7227151
_shelx_res_checksum              36525