Rationalization of the inhibition activity of structurally related organometallic compounds against the drug target cathepsin B by DFT.
Casini, Angela; Edafe, Fabio; Erlandsson, Mikael; Gonsalvi, Luca; Ciancetta, Antonella; Re, Nazzareno; Ienco, Andrea; Messori, Luigi; Peruzzini, Maurizio; Dyson, Paul J.; Dalton transactions (Cambridge, England : 2003) 39 (2010) 5556–5563; doi:10.1039/c003218b

data_7025768
_publ_section_title
;
 Rationalization of the inhibition activity of structurally related
 organometallic compounds against the drug target cathepsin B by DFT.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5556
_journal_page_last               5563
_journal_paper_doi               10.1039/c003218b
_journal_volume                  39
_journal_year                    2010
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety
'3(C17 H30 Cl2 Ir N3 P), 3(C F3 O3 S), C2 H3 N'
_chemical_formula_sum            'C56 H93 Cl6 F9 Ir3 N10 O9 P3 S3'
_chemical_formula_weight         2199.79
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2009-10-23T14:20:11-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                102.0414(18)
_cell_angle_beta                 92.5974(18)
_cell_angle_gamma                90.3916(19)
_cell_formula_units_Z            2
_cell_length_a                   13.8621(3)
_cell_length_b                   15.8188(4)
_cell_length_c                   18.3948(4)
_cell_measurement_reflns_used    19218
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      32.7168
_cell_measurement_theta_min      3.7558
_cell_measurement_wavelength     0.71073
_cell_volume                     3940.29(16)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 16.4547
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.872
_diffrn_orient_matrix_UB_11      -0.0183273512
_diffrn_orient_matrix_UB_12      -0.001210731
_diffrn_orient_matrix_UB_13      0.0351867853
_diffrn_orient_matrix_UB_21      0.0382178476
_diffrn_orient_matrix_UB_22      -0.0273787638
_diffrn_orient_matrix_UB_23      0.0068631223
_diffrn_orient_matrix_UB_31      0.0289141231
_diffrn_orient_matrix_UB_32      0.0368279478
_diffrn_orient_matrix_UB_33      0.0165485688
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.1018
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            56975
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         32.7
_diffrn_reflns_theta_min         3.77
_exptl_absorpt_coefficient_mu    5.474
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.37693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.854
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallepiped
_exptl_crystal_F_000             2156
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.192
_refine_diff_density_min         -1.721
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.934
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     892
_refine_ls_number_reflns         25286
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      0.934
_refine_ls_R_factor_all          0.0955
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0560P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.1131
_reflns_number_gt                13647
_reflns_number_total             25286
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c003218b.txt
_cod_data_source_block           mk02
_cod_database_code               7025768