Unexpected ring contraction in a dinuclear mercury(II) complex of a pendant-arm macrocyclic complex
Suchada Chantrapromma; Hoong-Kun Fun; Anwar Usman; Chatchanok Karalai; Wanida Wongratchasee; Chanita Ponglimanont; Shaohua Gou; Acta Crystallographica Section E 58 (2002) m206–m208; doi:10.1107/S1600536802006232

data_2201080
_publ_section_title
;
 Unexpected ring contraction in a dinuclear mercury(II) complex of a
 pendant-arm macrocyclic complex
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m206
_journal_page_last               m208
_journal_paper_doi               10.1107/S1600536802006232
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac
'[Hg2 (C38 H38 Cl2 N6 O2) (C2 H3 O2)4], 4H2 O, 2C2 H6 O1'
_chemical_formula_moiety         'C46 H50 Cl2 Hg2 N6 O10, 2C2 H6 O, 4H2 O'
_chemical_formula_sum            'C50 H70 Cl2 Hg2 N6 O16'
_chemical_formula_weight         1483.20
_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                87.5990(10)
_cell_angle_beta                 71.3880(10)
_cell_angle_gamma                79.1350(10)
_cell_formula_units_Z            1
_cell_length_a                   10.13760(10)
_cell_length_b                   11.0131(2)
_cell_length_c                   13.4833(2)
_cell_measurement_reflns_used    4581
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.68
_cell_volume                     1400.79(4)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material
;
SHELXTL and PLATON (Spek, 1990)
;
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       \w
_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  0.110
_diffrn_reflns_av_sigmaI/netI    0.199
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6734
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.59
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count none
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.641
_exptl_absorpt_correction_T_max  0.661
_exptl_absorpt_correction_T_min  0.551
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             734
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.46
_refine_diff_density_min         -3.70
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.96
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         4735
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      0.96
_refine_ls_R_factor_all          0.124
_refine_ls_R_factor_gt           0.099
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0692P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.224
_refine_ls_wR_factor_ref         0.238
_reflns_number_gt                2923
_reflns_number_total             4735
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci6106.cif
_cod_data_source_block           I
_cod_database_code               2201080
_cod_database_fobs_code          2201080