Recognition of Hg2+ ion through restricted imine isomerization: crystallographic evidence and imaging in live cells.
Mandal, Amal Kumar; Suresh, Moorthy; Das, Priyadip; Suresh, E.; Baidya, Mithu; Ghosh, Sudip K.; Das, Amitava; Organic letters 14 (2012) 2980–2983; doi:10.1021/ol3009733

data_1507817
_publ_section_title
;
 Recognition of Hg2+ ion through restricted imine isomerization:
 crystallographic evidence and imaging in live cells.
;
_journal_issue                   12
_journal_name_full               'Organic letters'
_journal_page_first              2980
_journal_page_last               2983
_journal_paper_doi               10.1021/ol3009733
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C32 H22 Cl6 Hg2 I4 N4'
_chemical_formula_weight         1584.02
_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                76.845(3)
_cell_angle_beta                 75.545(3)
_cell_angle_gamma                65.076(2)
_cell_formula_units_Z            1
_cell_length_a                   8.7014(15)
_cell_length_b                   9.8508(18)
_cell_length_c                   14.078(3)
_cell_measurement_reflns_used    4324
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.65
_cell_volume                     1049.3(3)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    ORTEP
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type  'BRUKER SMART APEX CCD DIFFRACTOMETER'
_diffrn_measurement_method       'OMEGA-PHI SCAN'
_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  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8928
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    10.659
_exptl_absorpt_correction_T_max  0.4827
_exptl_absorpt_correction_T_min  0.1268
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.339
_refine_diff_density_min         -1.710
_refine_diff_density_rms         0.256
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4741
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0475
_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^)+(0.0483P)^2^+16.5919P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1177
_refine_ls_wR_factor_ref         0.1189
_reflns_number_gt                4568
_reflns_number_total             4741
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol3009733_si_001.cif
_cod_data_source_block           HgI2(HGL)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

 Adding full bibliography for 1507816--1507818.cif.
;
_cod_original_cell_volume        1049.4(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1507817