Mechanistic Insights into Tunable Metal-Mediated Hydrolysis of Amyloid-β Peptides.
Derrick, Jeffrey S.; Lee, Jiwan; Lee, Shin Jung C.; Kim, Yujeong; Nam, Eunju; Tak, Hyeonwoo; Kang, Juhye; Lee, Misun; Kim, Sun Hee; Park, Kiyoung; Cho, Jaeheung; Lim, Mi Hee; Journal of the American Chemical Society 139 (2017) 2234–2244; doi:10.1021/jacs.6b09681

data_4125536
_publ_section_title
;
 Mechanistic Insights into Tunable Metal-Mediated Hydrolysis of Amyloid-\b
 Peptides.
;
_journal_issue                   6
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2234
_journal_page_last               2244
_journal_paper_doi               10.1021/jacs.6b09681
_journal_volume                  139
_journal_year                    2017
_chemical_absolute_configuration unk
_chemical_formula_sum            'C16 H35 N7 Ni O6'
_chemical_formula_weight         480.22
_chemical_name_common            Ni(14-TMC)(NO3)2
_space_group_crystal_system      tetragonal
_space_group_IT_number           78
_space_group_name_Hall           'P 4cw'
_space_group_name_H-M_alt        'P 43'
_symmetry_space_group_name_Hall  'P 4cw'
_symmetry_space_group_name_H-M   'P 43'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.407(2)
_cell_length_b                   13.407(2)
_cell_length_c                   24.102(4)
_cell_measurement_reflns_used    9899
_cell_measurement_temperature    133.(2)
_cell_measurement_theta_max      26.0465
_cell_measurement_theta_min      2.9559
_cell_volume                     4332.3(12)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      133.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       '/f and /w scans'
_diffrn_radiation_monochromator  TRIUMPH
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1305
_diffrn_reflns_av_unetI/netI     0.1006
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            60414
_diffrn_reflns_theta_full        28.71
_diffrn_reflns_theta_max         28.71
_diffrn_reflns_theta_min         2.96
_diffrn_source                   'Sealed tube'
_diffrn_source_type              'Sealed tube'
_exptl_absorpt_coefficient_mu    0.943
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/3 (Bruker AXS Inc.)'
_exptl_crystal_colour            'clear light blue'
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       NEEDLE
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.920
_refine_diff_density_min         -0.475
_refine_ls_abs_structure_details
;
Flack x determined using 2966 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.021(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         10902
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.1107
_refine_ls_R_factor_gt           0.0587
_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^)+(0.1000P)^2^+0.1329P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1376
_refine_ls_wR_factor_ref         0.1649
_reflns_number_gt                7626
_reflns_number_total             10902
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b09681_si_003.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 4125536--4125537.cif.'
_cod_original_cell_volume        4332.3(16)
_cod_database_code               4125536
_shelx_res_checksum              70892
_shelx_hkl_checksum              68368