Development of Bifunctional Stilbene Derivatives for Targeting and Modulating Metal-Amyloid-β Species
Joseph J. Braymer; Jung-Suk Choi; Alaina S. DeToma; Chen Wang; Kisoo Nam; Jeffrey W. Kampf; Ayyalusamy Ramamoorthy; Mi Hee Lim; Inorganic Chemistry 50 (2011) 10724–10734; doi:10.1021/ic2012205

data_4326612
_publ_section_title
;
 Development of Bifunctional Stilbene Derivatives for Targeting and
 Modulating Metal-Amyloid-\b Species
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10724
_journal_page_last               10734
_journal_paper_doi               10.1021/ic2012205
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C12 H10 Cl2 N2 Zn'
_chemical_formula_sum            'C12 H10 Cl2 N2 Zn'
_chemical_formula_weight         318.51
_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                100.9400(10)
_cell_angle_beta                 101.2850(10)
_cell_angle_gamma                97.3950(10)
_cell_formula_units_Z            2
_cell_length_a                   7.7276(5)
_cell_length_b                   8.6307(6)
_cell_length_c                   9.8023(7)
_cell_measurement_reflns_used    9888
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.44
_cell_volume                     620.06(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART-APEX'
_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      85(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0173
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            22380
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    2.387
_exptl_absorpt_correction_T_max  0.9106
_exptl_absorpt_correction_T_min  0.7627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  Blessing, R. Acta Cryst. (1995) A51 33-38.
  Sheldrick, G.  SADABS (Version 2008/1) Bruker AXS area
  detector absorption and other corrections, University of
  Gottingen, Germany 2008.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_description       plate
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.181
_refine_diff_density_min         -0.686
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         3087
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0315
_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^)+(0.0391P)^2^+1.2827P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0861
_reflns_number_gt                2868
_reflns_number_total             3087
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2012205_si_002_1.cif
_cod_data_source_block           '[Zn(L1-a)Cl2]'
_cod_database_code               4326612