Potent inhibition of protein tyrosine phosphatase 1B by copper complexes: implications for copper toxicity in biological systems.
Wang, Qingming; Lu, Liping; Yuan, Caixia; Pei, Kai; Liu, Zhiwei; Guo, Maolin; Zhu, Miaoli; Chemical communications (Cambridge, England) 46 (2010) 3547–3549; doi:10.1039/b925603b

data_7105558
_publ_section_title
;
 Potent inhibition of protein tyrosine phosphatase 1B by copper
 complexes: implications for copper toxicity in biological systems.
;
_journal_issue                   20
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3547
_journal_page_last               3549
_journal_paper_doi               10.1039/b925603b
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C42 H60 Cu2 N4 O16 P4, 4(H2 O)'
_chemical_formula_sum            'C42 H68 Cu2 N4 O20 P4'
_chemical_formula_weight         1199.96
_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                105.683(5)
_cell_angle_beta                 101.778(6)
_cell_angle_gamma                104.361(5)
_cell_formula_units_Z            1
_cell_length_a                   9.871(3)
_cell_length_b                   11.180(4)
_cell_length_c                   14.456(5)
_cell_measurement_reflns_used    1779
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.0
_cell_measurement_theta_min      2.8
_cell_volume                     1423.7(8)
_computing_cell_refinement       'SAINT (Bruker,2000)'
_computing_data_collection       'SMART (Bruker,2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1999)'
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'CCD area detector, Bruker'
_diffrn_measurement_method       '\w 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  0.0703
_diffrn_reflns_av_sigmaI/netI    0.1133
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7266
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.53
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.931
_exptl_absorpt_correction_T_max  0.8357
_exptl_absorpt_correction_T_min  0.7676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Sheldrick, 2000'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             626
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.955
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         4922
_refine_ls_number_restraints     76
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.1137
_refine_ls_R_factor_gt           0.0632
_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^)+(0.0870P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1520
_refine_ls_wR_factor_ref         0.1742
_reflns_number_gt                2756
_reflns_number_total             4922
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b925603b.txt
_cod_data_source_block           wqm_zp1
_cod_original_cell_volume        1423.6(8)
_cod_database_code               7105558