Small Bifunctional Chelators That Do Not Disaggregate Amyloid β Fibrils Exhibit Reduced Cellular Toxicity.
Sharma, Anuj K.; Kim, Jaekwang; Prior, John T.; Hawco, Nicholas J.; Rath, Nigam P.; Kim, Jungsu; Mirica, Liviu M.; Inorganic chemistry 53 (2014) 11367–11376; doi:10.1021/ic500926c

data_4341350
_publ_section_title
;
 Small Bifunctional Chelators That Do Not Disaggregate Amyloid \b Fibrils
 Exhibit Reduced Cellular Toxicity.
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11367
_journal_page_last               11376
_journal_paper_doi               10.1021/ic500926c
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C28 H20 Cu N2 O4 S2'
_chemical_formula_sum            'C28 H20 Cu N2 O4 S2'
_chemical_formula_weight         576.12
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                90
_cell_angle_beta                 91.914(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3782(3)
_cell_length_b                   22.6181(8)
_cell_length_c                   12.9135(4)
_cell_measurement_reflns_used    3382
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      19.97
_cell_measurement_theta_min      2.86
_cell_volume                     2445.73(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1176
_diffrn_reflns_av_unetI/netI     0.0759
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            45293
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.801
_exptl_absorpt_coefficient_mu    1.104
_exptl_absorpt_correction_T_max  0.9377
_exptl_absorpt_correction_T_min  0.8726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs v2008/1'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_description       rhombic
_exptl_crystal_F_000             1180
_exptl_crystal_size_max          0.127
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.059
_refine_diff_density_max         0.821
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         4299
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1264
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[\s^2^(Fo^2^)+(0.0645P)^2^+1.1329P] 
 where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1142
_refine_ls_wR_factor_ref         0.1474
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2296
_reflns_number_total             4299
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic500926c_si_002.cif
_cod_data_source_block           l2013
_cod_depositor_comments
'Adding full bibliography for 4341348--4341350.cif.'
_cod_database_code               4341350
_shelx_estimated_absorpt_t_min   0.873
_shelx_estimated_absorpt_t_max   0.938
_shelxl_version_number           2012-9
_shelx_res_checksum              3661
_shelx_hkl_checksum              63688