Experimental and Computational Studies of Selective Recognition of Hg^2+^ by Amide Linked Lower Rim 1,3-Dibenzimidazole Derivative of Calix[4]arene: Species Characterization in Solution and that in the Isolated Complex, Including the Delineation of the Nanostructures
Roymon Joseph; Balaji Ramanujam; Amitabha Acharya; Anupam Khutia; Chebrolu P. Rao; Journal of Organic Chemistry 73 (2008) 5745–5758; doi:10.1021/jo800073g

data_4023568
_publ_section_title
;
 Experimental and Computational Studies of Selective Recognition of
 Hg^2+^ by Amide Linked Lower Rim 1,3-Dibenzimidazole Derivative of
 Calix[4]arene: Species Characterization in Solution and that in the
 Isolated Complex, Including the Delineation of the Nanostructures
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5745
_journal_page_last               5758
_journal_paper_doi               10.1021/jo800073g
_journal_volume                  73
_journal_year                    2008
_chemical_formula_sum            'C61 H76 N4 O7'
_chemical_formula_weight         977.26
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 93.24
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.288
_cell_length_b                   21.722
_cell_length_c                   22.300
_cell_measurement_temperature    150(2)
_cell_volume                     10778.4
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0483
_diffrn_reflns_av_sigmaI/netI    0.0467
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            36691
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    0.078
_exptl_crystal_colour            transparent
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4208
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     745
_refine_ls_number_reflns         10983
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1071P)^2^+4.0665P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1493
_refine_ls_wR_factor_ref         0.1760
_reflns_number_gt                7664
_reflns_number_total             10983
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo800073g-File005.cif
_cod_data_source_block           L3
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4023568