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_7046118
_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_formula_moiety         'C36 H44 Fe N6 O4, Cl O4, 0.5 (C2 H6 O)'
_chemical_formula_sum            'C37 H47 Cl Fe N6 O8.5'
_chemical_formula_weight         803.1
_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
_atom_sites_solution_secondary   direct
_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             2018-04-23T17:39:58-00:00
_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                77.005(7)
_cell_angle_beta                 81.372(7)
_cell_angle_gamma                87.444(7)
_cell_formula_units_Z            2
_cell_length_a                   11.0978(9)
_cell_length_b                   12.7887(10)
_cell_length_c                   14.2619(12)
_cell_measurement_reflns_used    3763
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      27.09
_cell_measurement_theta_min      3.69
_cell_measurement_wavelength     0
_cell_volume                     1949.9(3)
_computing_cell_refinement       'CrysalisPro (Agilent Technologies,     )'
_computing_data_collection       'CrysalisPro (Agilent Technologies,     )'
_computing_data_reduction        'CrysalisPro (Agilent Technologies,     )'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      190(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.07
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type
'Agilent Technologies Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.041435
_diffrn_orient_matrix_UB_12      0.003079
_diffrn_orient_matrix_UB_13      -0.043512
_diffrn_orient_matrix_UB_21      -0.045423
_diffrn_orient_matrix_UB_22      0.02597
_diffrn_orient_matrix_UB_23      -0.027417
_diffrn_orient_matrix_UB_31      0.019986
_diffrn_orient_matrix_UB_32      0.050562
_diffrn_orient_matrix_UB_33      0.003905
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14658
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_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        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         3.333
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.515
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear black'
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.982
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     494
_refine_ls_number_reflns         6843
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0566
_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^)+(0.0830P)^2^+1.5254P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1526
_refine_ls_wR_factor_ref         0.1656
_reflns_Friedel_coverage         0
_reflns_number_gt                5413
_reflns_number_total             6843
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01099d2.cif
_cod_data_source_block           shelx_CCDC3
_cod_depositor_comments
'Adding full bibliography for 7046115--7046118.cif.'
_cod_original_formula_sum        'C37 H47 Cl Fe N6 O8.50'
_cod_database_code               7046118