Exploring the interaction of mercury(II) by N(2)S(2) and NS(3) anthracene-containing macrocyclic ligands: photophysical, analytical, and structural studies.
Tamayo, Abel; Pedras, Bruno; Lodeiro, Carlos; Escriche, Lluis; Casabó, Jaume; Capelo, José Luis; Covelo, Berta; Kivekäs, Raikko; Sillanpää, Reijo; Inorganic chemistry 46 (2007) 7818–7826; doi:10.1021/ic700489e

data_4339808
_publ_section_title
;
 Exploring the interaction of mercury(II) by N(2)S(2) and NS(3)
 anthracene-containing macrocyclic ligands: photophysical, analytical, and
 structural studies.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7818
_journal_page_last               7826
_journal_paper_doi               10.1021/ic700489e
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         '2(C28 H30 Cl2 Hg N2 S2), C H2 Cl2'
_chemical_formula_sum            'C57 H62 Cl6 Hg2 N4 S4'
_chemical_formula_weight         1545.23
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.4430(10)
_cell_angle_beta                 99.491(2)
_cell_angle_gamma                99.5980(10)
_cell_formula_units_Z            2
_cell_length_a                   10.1828(2)
_cell_length_b                   17.5508(4)
_cell_length_c                   18.1227(5)
_cell_measurement_reflns_used    8992
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.682
_cell_measurement_theta_min      0.407
_cell_volume                     2832.55(12)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_sigmaI/netI    0.0624
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            31738
_diffrn_reflns_theta_full        25.67
_diffrn_reflns_theta_max         25.67
_diffrn_reflns_theta_min         2.10
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    5.886
_exptl_absorpt_correction_T_max  0.6983
_exptl_absorpt_correction_T_min  0.2378
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
Sheldrick, G.M. (anon) SHELX97 Release 97-2 (1998)
I/sigma threshold for reflections     =   5.000
Delta(U)/lambda**2                    =   0.000
Highest even order spherical harmonic =       6
Highest odd  order spherical harmonic =       3
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1516
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.799
_refine_diff_density_min         -0.903
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     668
_refine_ls_number_reflns         10704
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0209P)^2^+3.8284P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0635
_refine_ls_wR_factor_ref         0.0702
_reflns_number_gt                8010
_reflns_number_total             10704
_reflns_threshold_expression     >2s(I)
_cod_data_source_file            ic700489e-file003.cif
_cod_data_source_block           hgcl2lan
_cod_database_code               4339808
_exptl_absorpt_rmerge_before     0.0655
_exptl_absorpt_rmerge_after      0.0347