Correlation of Structure and Function in Oligonuclear Zinc(II) Model Phosphatases
Bernhard Bauer-Siebenlist; Franc Meyer; Etelka Farkas; Denis Vidovic; Jose Antonio Cuesta-Seijo; Regine Herbst-Irmer; Hans Pritzkow; Inorganic Chemistry 43 (2004) 4189–4202; doi:10.1021/ic035491d

data_4311225
_publ_contact_author_address
; Institut f\"ur Anorganische Chemie
  Georg August Universit\"at G\"ottingen
  Tammannstra\&se 4
  D-37077 G\"ottingen
  Germany
;
_publ_contact_author_email       franc.meyer@chemie.uni-goettingen.de
_publ_contact_author_fax         49(551)393063
_publ_contact_author_name        'Prof. Dr. Franc Meyer'
_publ_contact_author_phone       49(551)393012
_publ_section_title
;
 Correlation of Structure and Function in Oligonuclear Zinc(II) Model
 Phosphatases
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4189
_journal_page_last               4202
_journal_paper_doi               10.1021/ic035491d
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety
'C36 H66 N13 O8 P Zn4 2+, 2( Cl O4 -), 3( C H4 O), H2 O'
_chemical_formula_sum            'C39 H80 Cl2 N13 O20 P Zn4'
_chemical_formula_weight         1414.51
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           8
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2y'
_symmetry_space_group_name_H-M   'C 1 m 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                 109.96(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.586(4)
_cell_length_b                   14.211(3)
_cell_length_c                   12.943(3)
_cell_measurement_reflns_used    14092
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      24.69
_cell_measurement_theta_min      1.89
_cell_volume                     3040.3(13)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2002)'
_computing_molecular_graphics    'WinRayGL (Soltek, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.932
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'Stoe IPDS II'
_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  0.0840
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14092
_diffrn_reflns_theta_full        24.69
_diffrn_reflns_theta_max         24.69
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    1.750
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'not determined'
_exptl_crystal_F_000             1468
_exptl_crystal_size_max          'not determined'
_exptl_crystal_size_mid          'not determined'
_exptl_crystal_size_min          'not determined'
_refine_diff_density_max         1.155
_refine_diff_density_min         -0.865
_refine_diff_density_rms         0.148
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         4786
_refine_ls_number_restraints     487
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0617
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1238P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1468
_refine_ls_wR_factor_ref         0.1486
_reflns_number_gt                4427
_reflns_number_total             4786
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic035491dsi20031229_084522_1.cif
_cod_data_source_block           7
_cod_original_cell_volume        3040.3(12)
_cod_database_code               4311225