Formation of Dinuclear, Macrocyclic, and Chain Structures from HgI2 and a Semirigid Benzimidazole-Based Bridging Ligand: An Example of Ring-Opening Supramolecular Isomerism
Cheng-Yong Su; Andrea M. Goforth; Mark D. Smith; Hans-Conrad zur Loye; Inorganic Chemistry 42 (2003) 5685–5692; doi:10.1021/ic034388l

data_4314187
_publ_section_title
;
 Formation of Dinuclear, Macrocyclic, and Chain Structures from HgI2 and a
 Semirigid Benzimidazole-Based Bridging Ligand: An Example of Ring-Opening
 Supramolecular Isomerism
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5685
_journal_page_last               5692
_journal_paper_doi               10.1021/ic034388l
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C25 H24 Hg I2 N4'
_chemical_formula_weight         834.87
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.8670(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.8199(8)
_cell_length_b                   9.9749(5)
_cell_length_c                   29.2120(13)
_cell_measurement_reflns_used    9200
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      25.066
_cell_measurement_theta_min      2.308
_cell_volume                     5143.6(4)
_computing_cell_refinement       'SAINT+ NT V6.02a (Bruker, 1998)'
_computing_data_collection       'SMART NT V5.625 (Bruker, 2000)'
_computing_data_reduction        'SAINT+ NT V6.02a'
_computing_molecular_graphics    'SHELXTL V5.1 (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL V5.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega 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  0.0489
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            35424
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         1.15
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    8.405
_exptl_absorpt_correction_T_max  0.6151
_exptl_absorpt_correction_T_min  0.5239
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Bruker, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.156
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3104
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.697
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         9100
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0525
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0267P)^2^+110.4420P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1155
_reflns_number_gt                7963
_reflns_number_total             9100
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034388lsi20030709_115411_4.cif
_cod_data_source_block           compd3
_cod_database_code               4314187