Rational Approach to Endo/Exocoordinated Heteronuclear Macrocyclic network: Supramolecular Hg(ll), Cu(ll), and Hg(ll)/Cu(ll) Complexes of a NS4 Macrocycle
Eunji Lee; Shim Sung Lee; Inorganic Chemistry 50 (2011) 5803–5807; doi:10.1021/ic200684x

data_4325445
_publ_section_title
;
 Rational Approach to Endo/Exocoordinated Heteronuclear Macrocyclic
 network: Supramolecular Hg(ll), Cu(ll), and Hg(ll)/Cu(ll) Complexes of a
 NS4 Macrocycle
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5803
_journal_page_last               5807
_journal_paper_doi               10.1021/ic200684x
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety
;
C19 H23 Cu Hg2 I5 n2 O3 S4, C H2 Cl2
;
_chemical_formula_sum            'C20 H25 Cl2 Cu Hg2 I5 O3 S4 n2'
_chemical_formula_weight         1639.78
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                80.024(3)
_cell_angle_beta                 81.731(4)
_cell_angle_gamma                89.926(3)
_cell_formula_units_Z            2
_cell_length_a                   8.5739(7)
_cell_length_b                   13.8870(11)
_cell_length_c                   15.6684(12)
_cell_measurement_reflns_used    9968
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.40
_cell_volume                     1817.7(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0577
_diffrn_reflns_av_sigmaI/netI    0.0541
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24496
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    13.654
_exptl_absorpt_correction_T_max  0.2049
_exptl_absorpt_correction_T_min  0.0901
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.996
_exptl_crystal_description       plate
_exptl_crystal_F_000             1470
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.17
_refine_diff_density_max         5.903
_refine_diff_density_min         -6.667
_refine_diff_density_rms         0.408
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         7082
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0975
_refine_ls_R_factor_gt           0.0888
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0647P)^2^+155.1694P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2094
_refine_ls_wR_factor_ref         0.2145
_reflns_number_gt                6221
_reflns_number_total             7082
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200684x_si_002_4.cif
_cod_data_source_block           complex3
_cod_original_cell_volume        1817.7(2)
_cod_original_formula_sum        'C20 H25 Cl2 Cu Hg2 I5 n2 O3 S4'
_cod_database_code               4325445