Potent and Selective Inhibition of T-cell Protein Tyrosine Phosphatase(TCPTP) by a Dinuclear Copper(II) Complex
Caixia Yuan; Miaoli Zhu; Qingming Wang; Liping Lu; Chem.Commun. 48 (2012) 1153–; doi:10.1039/c2cc16818a

data_7107233
_publ_section_title
;
 Potent and Selective Inhibition of T-cell Protein Tyrosine
 Phosphatase(TCPTP) by a Dinuclear Copper(II) Complex
;
_journal_name_full               Chem.Commun.
_journal_page_first              1153
_journal_paper_doi               10.1039/c2cc16818a
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         ' C40 H29 Cu2 N8 O7, N O3, 4(H2 O)'
_chemical_formula_sum            'C40 H37 Cu2 N9 O14'
_chemical_formula_weight         994.87
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.696(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.509(2)
_cell_length_b                   15.315(3)
_cell_length_c                   21.513(3)
_cell_measurement_reflns_used    2906
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.8
_cell_measurement_theta_min      2.48
_cell_volume                     4101.0(12)
_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  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.846
_diffrn_measured_fraction_theta_max 0.846
_diffrn_measurement_device_type  'SMART 1K CCD area detector'
_diffrn_measurement_method       \w
_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  0.0652
_diffrn_reflns_av_sigmaI/netI    0.1285
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8079
_diffrn_reflns_theta_full        23.17
_diffrn_reflns_theta_max         23.17
_diffrn_reflns_theta_min         1.63
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.119
_exptl_absorpt_correction_T_max  0.9462
_exptl_absorpt_correction_T_min  0.6631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       layer
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         4930
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.1383
_refine_ls_R_factor_gt           0.0938
_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^)+(0.0770P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1903
_refine_ls_wR_factor_ref         0.2133
_reflns_number_gt                3328
_reflns_number_total             4930
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c2cc16818a.txt
_cod_data_source_block           b
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7107233