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_4318988
_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            'C42 H46 Cl2 N6 O8 Pb S4'
_chemical_formula_weight         1169.18
_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                 97.56(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.081(5)
_cell_length_b                   22.270(6)
_cell_length_c                   13.862(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.36
_cell_measurement_theta_min      9.34
_cell_volume                     4615(4)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'ENRAF NONIUS CAD4'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4293
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         3.06
_diffrn_standards_interval_time  7200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.011
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_description       column
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.747
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.038
_refine_ls_goodness_of_fit_obs   1.052
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         4041
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_restrained_S_obs      1.052
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_obs          0.0329
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0454P)^2^+5.6000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0818
_refine_ls_wR_factor_obs         0.0743
_reflns_number_observed          3312
_reflns_number_total             4042
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic020270d_3.cif
_cod_data_source_block           compound1b
_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^)+(0.0454P)^2^+5.6000P] 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^)+(0.0454P)^2^+5.6000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4615.1(36)
_cod_database_code               4318988