Fluorometric Chemosensors. Interaction of Toxic Heavy Metal Ions PbII, CdII, and HgII with Novel Mixed-Donor Phenanthroline-Containing Macrocycles: Spectrofluorometric, Conductometric, and Crystallographic Studies
M. Carla Aragoni; Massimiliano Arca; Francesco Demartin; Francesco A. Devillanova; Francesco Isaia; Alessandra Garau; Vito Lippolis; Fahimeh Jalali; Ulrich Papke; Mojtaba Shamsipur; Lorenzo Tei; Abdollah Yari; Gaetano Verani; Inorganic Chemistry 41 (2002) 6623–6632; doi:10.1021/ic020270d

data_4318986
_publ_section_title
;
 Fluorometric Chemosensors. Interaction of Toxic Heavy Metal Ions PbII,
 CdII, and HgII with Novel Mixed-Donor Phenanthroline-Containing
 Macrocycles: Spectrofluorometric, Conductometric, and Crystallographic
 Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6623
_journal_page_last               6632
_journal_paper_doi               10.1021/ic020270d
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C18 H19 Cl2 N2 O8.5 Pb S3'
_chemical_formula_weight         773.62
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 94.36(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.396(2)
_cell_length_b                   18.412(2)
_cell_length_c                   13.785(1)
_cell_measurement_reflns_used    1024
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.8
_cell_measurement_theta_min      2.6
_cell_volume                     4908.6(8)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Bruker Smart CCD diffractometer'
_diffrn_measurement_method       'omega scan'
_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  0.0250
_diffrn_reflns_av_sigmaI/netI    0.1032
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            21835
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    7.397
_exptl_absorpt_correction_T_max  0.10
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.094
_exptl_crystal_description       prism
_exptl_crystal_F_000             2984
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.920
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.033
_refine_ls_goodness_of_fit_obs   1.137
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         7155
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_restrained_S_obs      1.137
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_obs          0.0286
_refine_ls_shift/esd_max         0.098
_refine_ls_shift/esd_mean        0.035
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0383P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0721
_refine_ls_wR_factor_obs         0.0702
_reflns_number_observed          5657
_reflns_number_total             7155
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic020270d_1.cif
_cod_data_source_block           compound1
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-07-07

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0383P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0383P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

2020-11-05
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C36 H38 Cl4 N4 O17 Pb2 S6'
_cod_original_formula_weight         1547.24
_cod_original_formula_units_Z            4
_cod_database_code               4318986