Supramolecular Stabilization of a Tris(imidazolyl) Zn-Aqua Complex Evidenced by X-ray Analysis: A Structural Model for Mono-Zinc Active Sites of Enzymes
Olivier Sénèque; Marie-Noëlle Rager; Michel Giorgi; Olivia Reinaud; Journal of the American Chemical Society 123 (2001) 8442–8443; doi:10.1021/ja016345e

data_4115672
_publ_section_title
;
 Supramolecular Stabilization of a Tris(imidazolyl) Zn-Aqua Complex
 Evidenced by X-ray Analysis: A Structural Model for Mono-Zinc Active
 Sites of Enzymes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8442
_journal_page_last               8443
_journal_paper_doi               10.1021/ja016345e
_journal_volume                  123
_journal_year                    2001
_chemical_formula_sum            'C104 H134 Cl2 N8 O16 Zn'
_chemical_formula_weight         1888.46
_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.
_cell_angle_beta                 96.4411(5)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   23.7459(4)
_cell_length_b                   16.1047(2)
_cell_length_c                   27.4967(5)
_cell_measurement_reflns_used    88825
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1
_cell_volume                     10448.9(3)
_computing_cell_refinement
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD (Nonius, 1998)'
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.906
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_device_type  'KappaCCD(Nonius, 1998)'
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            17918
_diffrn_reflns_theta_full        25.65
_diffrn_reflns_theta_max         25.65
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.351
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_description       prism
_exptl_crystal_F_000             4024
_exptl_crystal_size_max          .6
_exptl_crystal_size_mid          .4
_exptl_crystal_size_min          .4
_refine_diff_density_max         1.176
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1207
_refine_ls_number_reflns         17918
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_all          0.1114
_refine_ls_R_factor_gt           0.0840
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1139P)^2^+13.1436P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2129
_refine_ls_wR_factor_ref         0.2404
_reflns_number_gt                14244
_reflns_number_total             17918
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja016345e.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        10449.3(3)
_cod_database_code               4115672