Ultraviolet irradiation-mediated formation of Aβ42 oligomers and reactive oxygen species in Zn2±bound Aβ42 aggregates irrespective of the removal of Zn2+
Li, Xiang; Dong, Xiongwei; Liu, Yaojing; Meng, Yan; Zhang, Yong; Zhang, Dan; Liu, Changlin; New J. Chem. 40 (2016) 9385–; doi:10.1039/C6NJ02004F

data_7055774
_publ_contact_author_address
;
 Central China Normal University, Wuhan, China
;
_publ_contact_author_email       skytor@163.com
_publ_contact_author_name        'Dr. Xiongwei Dong'
_publ_section_title
;
 Ultraviolet irradiation-mediated formation of A\b42 oligomers and
 reactive oxygen species in Zn2+-bound A\b42 aggregates irrespective of
 the removal of Zn2+
;
_journal_issue                   11
_journal_name_full               'New J. Chem.'
_journal_page_first              9385
_journal_paper_doi               10.1039/C6NJ02004F
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety         'C27 H27 N7 O10 S Zn'
_chemical_formula_sum            'C27 H27 N7 O10 S Zn'
_chemical_formula_weight         706.99
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc1j51pf
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-09-08 deposited with the CCDC.
2016-09-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 148.402(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   35.144(7)
_cell_length_b                   10.1699(17)
_cell_length_c                   33.644(6)
_cell_measurement_reflns_used    8780
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.21
_cell_volume                     6300(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            18165
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    0.912
_exptl_absorpt_correction_T_max  0.9063
_exptl_absorpt_correction_T_min  0.8678
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2912
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.379
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         5856
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0838
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1129P)^2^+27.7745P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2188
_refine_ls_wR_factor_ref         0.2262
_reflns_number_gt                4984
_reflns_number_total             5856
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6nj02004f2.cif
_cod_data_source_block           t
_cod_depositor_comments
;
 Splitting the malformed value of the _chemical_name_systematic data item
 into _publ_contact_author_address, _publ_contact_author_email and
 _publ_contact_author_name data items.

 Antanas Vaitkus,
 2017-03-30

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7055774.cif.
;
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               7055774