Potent inhibition of protein tyrosine phosphatases by quinquedentate binuclear copper complexes: synthesis, characterization and biological activities.
Wang, Qingming; Zhu, Miaoli; Lu, Liping; Yuan, Caixia; Xing, Shu; Fu, Xueqi; Dalton transactions (Cambridge, England : 2003) 40 (2011) 12926–12934; doi:10.1039/c1dt11006c

data_7017315
_publ_section_title
;
 Potent inhibition of protein tyrosine phosphatases by quinquedentate
 binuclear copper complexes: synthesis, characterization and biological
 activities.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12926
_journal_page_last               12934
_journal_paper_doi               10.1039/c1dt11006c
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C40 H56 Cu2 N4 O16 P4, 2(C H4 O), H2 O '
_chemical_formula_sum            'C42 H66 Cu2 N4 O19 P4'
_chemical_formula_weight         1181.95
_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                99.471(4)
_cell_angle_beta                 104.719(4)
_cell_angle_gamma                102.425(3)
_cell_formula_units_Z            1
_cell_length_a                   9.708(2)
_cell_length_b                   11.614(3)
_cell_length_c                   14.477(4)
_cell_measurement_reflns_used    1366
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.73
_cell_measurement_theta_min      2.27
_cell_volume                     1499.6(6)
_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 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0825
_diffrn_reflns_av_sigmaI/netI    0.1329
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9442
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    0.882
_exptl_absorpt_correction_T_max  0.9170
_exptl_absorpt_correction_T_min  0.8434
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Sheldrick, 2000'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.782
_refine_diff_density_min         -0.980
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         5202
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1551
_refine_ls_R_factor_gt           0.0818
_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^)+(0.1237P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2002
_refine_ls_wR_factor_ref         0.2503
_reflns_number_gt                2654
_reflns_number_total             5202
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c1dt11006c.txt
_cod_data_source_block           826911
_cod_database_code               7017315