A potent antioxidant small molecule aimed at targeting metal-based oxidative stress in neurodegenerative disorders
Kimberly M. Lincoln; Paulina Gonzalez; Timothy E. Richardson; David A. Julovich; Ryker Saunders; James W.Simpkins; Kayla N. Green; Chem.Commun. 49 (2013) 2712–; doi:10.1039/c2cc36808k

data_7108990
_publ_section_title
;
 A potent antioxidant small molecule aimed at targeting metal-based
 oxidative stress in neurodegenerative disorders
;
_journal_name_full               Chem.Commun.
_journal_page_first              2712
_journal_paper_doi               10.1039/c2cc36808k
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C11 H21 Cl2 N4 O5 Zn'
_chemical_formula_sum            'C11 H21 Cl2 N4 O5 Zn'
_chemical_formula_weight         425.59
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.410(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.5092(5)
_cell_length_b                   9.0075(4)
_cell_length_c                   15.4711(7)
_cell_measurement_temperature    89(2)
_cell_volume                     1590.48(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      89(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            91677
_diffrn_reflns_theta_full        38.45
_diffrn_reflns_theta_max         38.45
_diffrn_reflns_theta_min         2.08
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'D8 Quest'
_exptl_absorpt_coefficient_mu    1.910
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.777
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.0421
_exptl_crystal_size_mid          0.0221
_exptl_crystal_size_min          0.019
_refine_diff_density_max         1.525
_refine_diff_density_min         -1.152
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         8871
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      1.276
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0586P)^2^+2.2207P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1251
_reflns_number_gt                6731
_reflns_number_total             8871
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc36808k.txt
_cod_data_source_block           111512_0m
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7108990