Novel chelators based on adamantane-derived semicarbazones and hydrazones that target multiple hallmarks of Alzheimer's disease.
Palanimuthu, Duraippandi; Wu, Zhixuan; Jansson, Patric J.; Braidy, Nady; Bernhardt, Paul V.; Richardson, Des R.; Kalinowski, Danuta S.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 7190–7205; doi:10.1039/c8dt01099d

data_7046117
_publ_section_title
;
 Novel chelators based on adamantane-derived semicarbazones and hydrazones
 that target multiple hallmarks of Alzheimer's disease.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7190
_journal_page_last               7205
_journal_paper_doi               10.1039/c8dt01099d
_journal_volume                  47
_journal_year                    2018
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C36 H44 Cl2 Cu2 N6 O4, H2 O'
_chemical_formula_sum            'C36 H46 Cl2 Cu2 N6 O5'
_chemical_formula_weight         840.77
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     'direct - structure invariant direct methods'
_atom_sites_solution_secondary   'direct - structure invariant direct methods'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2018-04-23T17:45:11-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2018-04-23 deposited with the CCDC.
2018-04-25 downloaded from the CCDC.
;
_cell_angle_alpha                101.145(5)
_cell_angle_beta                 90.371(5)
_cell_angle_gamma                108.493(6)
_cell_formula_units_Z            1
_cell_length_a                   7.3255(5)
_cell_length_b                   9.7556(5)
_cell_length_c                   14.3516(9)
_cell_measurement_reflns_used    3006
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      62.6
_cell_measurement_theta_min      4.86
_cell_measurement_wavelength     1.5418
_cell_volume                     951.79(11)
_computing_cell_refinement
'CrysalisPro  Version 1.171.37.35 (Agilent Technologies, 2014)'
_computing_data_collection
'CrysalisPro  Version 1.171.37.35 (Agilent Technologies, 2014)'
_computing_data_reduction
'CrysalisPro  Version 1.171.37.35 (Agilent Technologies, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      190(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.07
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type
'Agilent Technologies Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.043309
_diffrn_orient_matrix_UB_12      -0.084673
_diffrn_orient_matrix_UB_13      -0.094855
_diffrn_orient_matrix_UB_21      -0.146006
_diffrn_orient_matrix_UB_22      0.046285
_diffrn_orient_matrix_UB_23      -0.053754
_diffrn_orient_matrix_UB_31      0.161995
_diffrn_orient_matrix_UB_32      0.140156
_diffrn_orient_matrix_UB_33      -0.01212
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6829
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_reduction_process
;
        Scaled and merged with Sortav
        R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
        R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        62.489
_diffrn_reflns_theta_max         62.489
_diffrn_reflns_theta_min         4.885
_diffrn_source                   'sealed X-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.073
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.694
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3004
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0592P)^2^+0.7891P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1081
_refine_ls_wR_factor_ref         0.1127
_reflns_Friedel_coverage         0
_reflns_number_gt                2709
_reflns_number_total             3004
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01099d2.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7046115--7046118.cif.'
_cod_database_code               7046117