3-Hydroxy-4-pyridinone derivatives as metal ion and amyloid binding agents.
Telpoukhovskaia, Maria A.; Rodríguez-Rodríguez, Cristina; Cawthray, Jacqueline F.; Scott, Lauren E.; Page, Brent D. G.; Alí-Torres, Jorge; Sodupe, Mariona; Bailey, Gwendolyn A.; Patrick, Brian O.; Orvig, Chris; Metallomics : integrated biometal science 6 (2014) 249–262; doi:10.1039/c3mt00135k

data_1513743
_publ_section_title
;
 3-Hydroxy-4-pyridinone derivatives as metal ion and amyloid binding
 agents.
;
_journal_issue                   2
_journal_name_full               'Metallomics : integrated biometal science'
_journal_page_first              249
_journal_page_last               262
_journal_paper_doi               10.1039/c3mt00135k
_journal_volume                  6
_journal_year                    2014
_chemical_formula_sum            'C42 H33 Cu1.5 N6 O6 S3'
_chemical_formula_weight         909.23
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                62.131(7)
_cell_angle_beta                 86.789(9)
_cell_angle_gamma                84.702(8)
_cell_formula_units_Z            2
_cell_length_a                   12.370(4)
_cell_length_b                   12.679(4)
_cell_length_c                   13.471(4)
_cell_measurement_reflns_used    1873
_cell_measurement_temperature    90.0(2)
_cell_measurement_theta_max      50.56
_cell_measurement_theta_min      25.28
_cell_volume                     1859.6(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov, 2009)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90.0(1)
_diffrn_measured_fraction_theta_full 0.884
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_unetI/netI     0.1357
_diffrn_reflns_Laue_measured_fraction_full 0.884
_diffrn_reflns_Laue_measured_fraction_max 0.886
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13713
_diffrn_reflns_point_group_measured_fraction_full 0.884
_diffrn_reflns_point_group_measured_fraction_max 0.886
_diffrn_reflns_theta_full        57.000
_diffrn_reflns_theta_max         56.945
_diffrn_reflns_theta_min         3.589
_exptl_absorpt_coefficient_mu    3.202
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_correction_T_min  0.680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_description       irregular
_exptl_crystal_F_000             933
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.569
_refine_diff_density_min         -1.195
_refine_diff_density_rms         0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         13713
_refine_ls_number_restraints     940
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1338
_refine_ls_R_factor_gt           0.0902
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[\s^2^(Fo^2^)+(0.1662P)^2^+5.0908P]
where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2456
_refine_ls_wR_factor_ref         0.3037
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9555
_reflns_number_total             13713
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3mt00135k.txt
_cod_data_source_block           p-1
_cod_original_cell_volume        1859.5(10)
_cod_original_formula_sum        'C42 H33 Cu1.50 N6 O6 S3'
_cod_database_code               1513743
_shelxl_version_number           2012-9
_shelx_res_checksum              5822
_shelx_hkl_checksum              46146