Carboxy Ester Hydrolysis Promoted by a Zinc(II) 2-[Bis(2-aminoethyl)amino]ethanol Complex: A New Model for Indirect Activation on the Serine Nucleophile by Zinc(II) in Zinc Enzymes
Jiang Xia; Yan Xu; Shu-an Li; Wei-yin Sun; Kai-bei Yu; Wen-xia Tang; Inorganic Chemistry 40 (2001) 2394–2401; doi:10.1021/ic000642n

data_4319583
_publ_section_title
;
 Carboxy Ester Hydrolysis Promoted by a Zinc(II)
 2-[Bis(2-aminoethyl)amino]ethanol Complex: A New Model for Indirect
 Activation on the Serine Nucleophile by Zinc(II) in Zinc Enzymes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2394
_journal_page_last               2401
_journal_paper_doi               10.1021/ic000642n
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C6 H18.75 Cl1.75 N3 O9 Zn'
_chemical_formula_weight         404.40
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           215
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'P -4 2 3'
_symmetry_space_group_name_H-M   'P -4 3 m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.5126(9)
_cell_length_b                   11.5126(9)
_cell_length_c                   11.5126(9)
_cell_measurement_reflns_used    35
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.70
_cell_measurement_theta_min      9.70
_cell_volume                     1525.9(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '2\q/\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            2105
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        9.85
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.960
_exptl_absorpt_correction_T_max  0.2834
_exptl_absorpt_correction_T_min  0.2404
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             830
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.553
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.098
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_coef       0.007(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         396
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0659
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1219P)^2^+2.0089P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1853
_refine_ls_wR_factor_ref         0.1961
_reflns_number_gt                351
_reflns_number_total             396
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000642n_1.cif
_cod_data_source_block           ZnL(H2O)(ClO4)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to the built-in table from CIF Core dictionary named 'cif_core.dic'
version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4319583