A Ce(III) complex potently inhibits the activity and expression of tyrosine phosphatase SHP-2
Lin, Lixia; Lu, Liping; Du, Ran; Yuan, Caixia; Zhu, Miaoli; Fu, Xueqi; Xing, Shu; Dalton Transactions  (2019) –; doi:10.1039/C9DT03200B

data_7701893
_publ_section_title
;
 A Ce(III) complex potently inhibits the activity and expression of
 tyrosine phosphatase SHP-2
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C9DT03200B
_journal_year                    2019
_chemical_formula_moiety         'C22 H18 Ce N13 O11, 2(C H4 O)'
_chemical_formula_sum            'C24 H26 Ce N13 O13'
_chemical_formula_weight         844.70
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-10-25 deposited with the CCDC.	2019-11-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 126.4469(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.8474(12)
_cell_length_b                   9.3378(5)
_cell_length_c                   18.2600(16)
_cell_measurement_reflns_used    5264
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      3.09
_cell_volume                     3270.9(4)
_computing_cell_refinement       'Bruker SAINT (Bruker, 2012)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2012)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2012)'
_computing_molecular_graphics    'SHELXL-2014 (Sheldrick, 2015a)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_unetI/netI     0.0634
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12617
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.497
_diffrn_reflns_theta_min         3.092
_exptl_absorpt_coefficient_mu    1.476
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '<i>SADABS</i> (Bruker,2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_description       block
_exptl_crystal_F_000             1692
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.6523
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3331
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0041P)^2^+6.3085P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0534
_refine_ls_wR_factor_ref         0.0575
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2717
_reflns_number_total             3331
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt03200b2.cif
_cod_data_source_block           DT-Ce
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7701893
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.626
_shelx_estimated_absorpt_t_max   0.666
_shelx_res_checksum              97015