Aroylthioureas: new organic ionophores for heavy-metal ion selective electrodes
Otazo-Sánchez, Elena; Pérez-Marín, Leonel; Estévez-Hernández, Osvaldo; Rojas-Lima, Susana; Alonso-Chamarro, Julián; Journal of the Chemical Society, Perkin Transactions 2  (2001) 2211–; doi:10.1039/b102029n

data_7216951
_publ_section_title
;
 Aroylthioureas: new organic ionophores for heavy-metal ion selective
 electrodes
;
_journal_issue                   11
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              2211
_journal_paper_doi               10.1039/b102029n
_journal_year                    2001
_chemical_formula_sum            'C19 H16 N2 O2 S'
_chemical_formula_weight         336.40
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.792(3)
_cell_length_b                   8.8111(17)
_cell_length_c                   31.303(6)
_cell_measurement_temperature    293(2)
_cell_volume                     3528.2(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.3416
_diffrn_reflns_av_sigmaI/netI    0.1780
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            17039
_diffrn_reflns_theta_full        23.46
_diffrn_reflns_theta_max         23.46
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    0.196
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1408
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       0.0051(14)
_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   0.954
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         2569
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.1450
_refine_ls_R_factor_gt           0.0785
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1186P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1802
_refine_ls_wR_factor_ref         0.2535
_reflns_number_gt                1200
_reflns_number_total             2569
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b102029n.txt
_cod_data_source_block           srlf18
_cod_original_cell_volume        3528.4(12)
_cod_database_code               7216951