Rational Design of Selective Organoruthenium Inhibitors of Protein Tyrosine Phosphatase 1B
Jun Xiang Ong; Chun Wei Yap; Wee Han Ang; Inorganic Chemistry 51 (2012) 12483–12492; doi:10.1021/ic301884j

data_4331088
_publ_contact_author_address
;National University of Singapore
Department of Chemistry
Block S15, Level 5
3 Science Drive 2
Singapore 117543
;
_publ_contact_author_email       chmawh@nus.edu.sg
_publ_contact_author_fax         '+65-6779 1691'
_publ_contact_author_name        'Wee Han Ang'
_publ_contact_author_phone       '+65-6516 5131'
_publ_section_title
;
 Rational Design of Selective Organoruthenium Inhibitors of Protein
 Tyrosine Phosphatase 1B
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12483
_journal_page_last               12492
_journal_paper_doi               10.1021/ic301884j
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C35 H46 Cl F2 N3 O3 P Ru, F6 P, C4 H10 O'
_chemical_formula_sum            'C39 H56 Cl F8 N3 O4 P2 Ru'
_chemical_formula_weight         981.33
_chemical_name_systematic
; 
 ? 
;
_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
_cell_angle_alpha                110.4200(10)
_cell_angle_beta                 93.6680(10)
_cell_angle_gamma                96.1320(10)
_cell_formula_units_Z            2
_cell_length_a                   9.8539(4)
_cell_length_b                   13.3013(6)
_cell_length_c                   18.0943(8)
_cell_measurement_reflns_used    5629
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.19
_cell_measurement_theta_min      2.37
_cell_volume                     2196.78(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0495
_diffrn_reflns_av_sigmaI/netI    0.0586
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28789
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.566
_exptl_absorpt_correction_T_max  0.4305
_exptl_absorpt_correction_T_min  0.3930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2008)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_description       Thin_Plate
_exptl_crystal_F_000             1012
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.716
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.094
_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_parameters     568
_refine_ls_number_reflns         10090
_refine_ls_number_restraints     76
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0482P)^2^+0.7129P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.1030
_reflns_number_gt                8673
_reflns_number_total             10090
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301884j_si_002_2.cif
_cod_data_source_block           c006
_cod_original_cell_volume        2196.78(16)
_cod_database_code               4331088