Synthesis of 2-Pyridyl-benzimidazole Iridium(III), Ruthenium(II), and Platinum(II) Complexes. Study of the Activity as Inhibitors of Amyloid-β Aggregation and Neurotoxicity Evaluation.
Yellol, Gorakh S.; Yellol, Jyoti G.; Kenche, Vijaya B.; Liu, Xiang Ming; Barnham, Kevin J.; Donaire, Antonio; Janiak, Christoph; Ruiz, José; Inorganic chemistry 54 (2015) 470–475; doi:10.1021/ic502119b

data_4341714
_publ_section_title
;
 Synthesis of 2-Pyridyl-benzimidazole Iridium(III), Ruthenium(II), and
 Platinum(II) Complexes. Study of the Activity as Inhibitors of Amyloid-\b
 Aggregation and Neurotoxicity Evaluation.
;
_journal_issue                   2
_journal_name_full               'Inorganic chemistry'
_journal_page_first              470
_journal_page_last               475
_journal_paper_doi               10.1021/ic502119b
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C28 H34 Cl Ir N3 O2, F6 P, C H2 Cl2'
_chemical_formula_sum            'C29 H36 Cl3 F6 Ir N3 O2 P'
_chemical_formula_weight         902.13
_chemical_name_systematic
; 
(\h^5^-pentamethylcyclopentadienyl)-
(methyl 1-butyl-2-pyridyl-benzimidazole carboxylate-\kC,N)-
chlorido-iridium(III) hexafluoridophosphate dichloromethane solvate 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-06-02 # Formatted by publCIF

;
_cell_angle_alpha                91.2080(10)
_cell_angle_beta                 90.0480(10)
_cell_angle_gamma                100.2900(10)
_cell_formula_units_Z            2
_cell_length_a                   8.3118(4)
_cell_length_b                   11.8165(5)
_cell_length_c                   16.9769(8)
_cell_measurement_reflns_used    9733
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.55
_cell_measurement_theta_min      2.75
_cell_volume                     1640.21(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'DIAMOND (Crystal Impact, 2009)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 QUEST CCD'
_diffrn_measurement_method       '\w and \f 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  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0226
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            65066
_diffrn_reflns_theta_full        30.58
_diffrn_reflns_theta_max         30.58
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    4.430
_exptl_absorpt_correction_T_max  0.6657
_exptl_absorpt_correction_T_min  0.4161
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.827
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.046
_refine_diff_density_min         -0.830
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         10041
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0203
_refine_ls_R_factor_gt           0.0184
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0151P)^2^+1.7417P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0422
_refine_ls_wR_factor_ref         0.0428
_reflns_number_gt                9573
_reflns_number_total             10041
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502119b_si_002.cif
_cod_data_source_block           gy41_p-1
_cod_depositor_comments          'Adding full bibliography for 4341714.cif.'
_cod_database_code               4341714
_publcif_datablock.id            {f1d69e4d-cb5c-47ff-b958-ff05a11f52d9}