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_4326613
_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         'C14 H15 Cl2 N3 Zn'
_chemical_formula_sum            'C14 H15 Cl2 N3 Zn'
_chemical_formula_weight         361.56
_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                91.54(3)
_cell_angle_beta                 94.37(3)
_cell_angle_gamma                94.39(3)
_cell_formula_units_Z            2
_cell_length_a                   7.0223(14)
_cell_length_b                   7.3368(15)
_cell_length_c                   15.339(3)
_cell_measurement_reflns_used    9959
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      29.49
_cell_measurement_theta_min      2.78
_cell_volume                     785.2(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART-APEX'
_computing_data_reduction        'CELL_NOW:  Sheldrick, G. v.2008/2'
_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 0.997
_diffrn_measured_fraction_theta_max 0.928
_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  0.0774
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            40733
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.64
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    1.896
_exptl_absorpt_correction_T_max  0.8631
_exptl_absorpt_correction_T_min  0.4758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;

  Blessing, R. Acta Cryst. (1995) A51 33-38.

  Sheldrick, G.  TWINABS  (Version 2008/1), Bruker AXS scaling and

  corrections for twinned crystals University of Gottingen, Germany 2008.

;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_description       needle
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.112
_refine_diff_density_min         -0.982
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         4118
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0765P)^2^+0.1177P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.1009
_reflns_number_gt                3840
_reflns_number_total             4118
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2012205_si_002_2.cif
_cod_data_source_block           '[Zn(L1-b)Cl2]'
_cod_original_cell_volume        785.3(3)
_cod_database_code               4326613