Bifunctional Compounds for Controlling Metal-Mediated Aggregation of the Aβ42 Peptide
Anuj K. Sharma; Stephanie T. Pavlova; Jaekwang Kim; Darren Finkelstein; Nicholas J. Hawco; Nigam P. Rath; Jungsu Kim; Liviu M. Mirica; Journal of the American Chemical Society 134 (2012) 6625–6636; doi:10.1021/ja210588m

data_4117813
_publ_section_title
;
 Bifunctional Compounds for Controlling Metal-Mediated Aggregation of the
 A\b42 Peptide
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6625
_journal_page_last               6636
_journal_paper_doi               10.1021/ja210588m
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C108 H95 B2 Cu2 N11 O4 S2'
_chemical_formula_weight         1823.77
_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                92.590(3)
_cell_angle_beta                 93.906(3)
_cell_angle_gamma                103.155(3)
_cell_formula_units_Z            2
_cell_length_a                   13.3302(8)
_cell_length_b                   14.5868(10)
_cell_length_c                   23.7796(17)
_cell_measurement_reflns_used    3227
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.24
_cell_volume                     4483.3(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.067
_diffrn_reflns_av_sigmaI/netI    0.0487
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            196352
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.63
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.584
_exptl_absorpt_correction_T_max  0.9466
_exptl_absorpt_correction_T_min  0.8421
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   twinabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_meas      ?
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1221
_refine_ls_number_reflns         18400
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0246P)^2^+3.6092P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_ref         0.0841
_reflns_number_gt                14955
_reflns_number_total             18400
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja210588m_si_002_1.cif
_cod_data_source_block           l35509t5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'no' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4117813