Dual-function triazole-pyridine derivatives as inhibitors of metal-induced amyloid-β aggregation.
Jones, Michael R.; Service, Erin L.; Thompson, John R.; Wang, Michael C. P.; Kimsey, Isaac J.; DeToma, Alaina S.; Ramamoorthy, Ayyalusamy; Lim, Mi Hee; Storr, Tim; Metallomics : integrated biometal science 4 (2012) 910–920; doi:10.1039/c2mt20113e

data_1515295
_publ_section_title
;
 Dual-function triazole-pyridine derivatives as inhibitors of
 metal-induced amyloid-\b aggregation.
;
_journal_issue                   9
_journal_name_full               'Metallomics : integrated biometal science'
_journal_page_first              910
_journal_page_last               920
_journal_paper_doi               10.1039/c2mt20113e
_journal_volume                  4
_journal_year                    2012
_chemical_formula_moiety         'C13 H17 Cl2 Cu1 N5 O1'
_chemical_formula_sum            'C13 H17 Cl2 Cu N5 O'
_chemical_formula_weight         393.76
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_cell_angle_alpha                90
_cell_angle_beta                 96.602(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4564(3)
_cell_length_b                   8.7526(2)
_cell_length_c                   14.9349(4)
_cell_measurement_reflns_used    6445
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.07
_cell_measurement_theta_min      2.33
_cell_volume                     1617.49(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution
;
SIR92 (Altomare et al, 1994)
CRYSTALS (Watkin, 1988)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w/2\q '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13351
_diffrn_reflns_theta_full        27.539
_diffrn_reflns_theta_max         28.101
_diffrn_reflns_theta_min         2.018
_exptl_absorpt_coefficient_mu    1.688
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6252
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_description       block
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.73
_refine_diff_density_min         -0.33
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1370
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         2516
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.000447
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
0.262 0.294 0.103
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0925
_refine_ls_wR_factor_gt          0.0501
_refine_ls_wR_factor_ref         0.0443
_reflns_limit_h_max              16
_reflns_limit_h_min              -16
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                3065
_reflns_number_total             3925
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.93
_oxford_diffrn_Wilson_scale      183.01
_oxford_refine_ls_r_factor_ref   0.0444
_oxford_refine_ls_scale          0.07530(15)
_oxford_reflns_number_all        3925
_oxford_reflns_threshold_expression_ref I>2.5\s(I)
_cod_data_source_file            c2mt20113e.txt
_cod_data_source_block           Cu2CM
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C13 H17 Cl2 Cu1 N5 O1'
_cod_database_code               1515295