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_4319584
_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            'C12 H32 Cl2 N6 O10 Zn2'
_chemical_formula_weight         622.08
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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            8
_cell_length_a                   14.657(2)
_cell_length_b                   11.234(2)
_cell_length_c                   28.677(5)
_cell_measurement_reflns_used    26
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      16.49
_cell_measurement_theta_min      3.12
_cell_volume                     4721.9(13)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0170
_diffrn_reflns_av_sigmaI/netI    0.0489
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       1
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            5884
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.99
_diffrn_standards_decay_%        7.41
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.317
_exptl_absorpt_correction_T_max  0.4651
_exptl_absorpt_correction_T_min  0.4301
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2560
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.44
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       0.00240(14)
_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   0.907
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4892
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.907
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0380
_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^)+(0.0557P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.0990
_reflns_number_gt                3275
_reflns_number_total             4892
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000642n_2.cif
_cod_data_source_block           Zn2L2(ClO4)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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               4319584