Zn-O2H3-Zn: a Coordination Mode of the Hydrolytic Zinc-Aqua Function and a Possible Structural Motif for Oligozinc Enzymes
Michael Ruf; Karl Weis; Heinrich Vahrenkamp; Journal of the American Chemical Society 118 (1996) 9288–9294; doi:10.1021/ja960629v

data_4117176
_publ_section_title
;
 Zn-O2H3-Zn: a Coordination Mode of the Hydrolytic Zinc-Aqua Function and
 a Possible Structural Motif for Oligozinc Enzymes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9288
_journal_page_last               9294
_journal_paper_doi               10.1021/ja960629v
_journal_volume                  118
_journal_year                    1996
_chemical_compound_source        Benzene-Ethanol-Dichlormethane
_chemical_formula_sum            'C62 H75 B2 Cl N18 O9 Zn2'
_chemical_formula_weight         1404.21
_chemical_melting_point          191
_chemical_name_common
;
Bis[Hydrotris(3-(4'-methyl-3'-pyridyl)-5-methyl-pyrazol-1-yl)borato
-zinc-hydroxide]hydroperchlorate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   'geom; difmap H(1), H(11), H(21)'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 97.550(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.4310(15)
_cell_length_b                   21.604(2)
_cell_length_c                   20.159(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.2
_cell_measurement_theta_min      10.4
_cell_volume                     7093.9(12)
_computing_cell_refinement       'NONIUS EXPRESS'
_computing_data_collection       'NONIUS EXPRESS'
_computing_data_reduction        'CADFOR; CADSEX (E. Keller, 1976, 1981)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       Nonius-Turbo-CAD4
_diffrn_measurement_method       Omega-2Theta
_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  0.0536
_diffrn_reflns_av_sigmaI/netI    0.1173
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14432
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.25
_diffrn_standards_interval_count 'ICR every 3600 s, OCR every 200 refl.'
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.779
_exptl_absorpt_correction_T_max  0.822
_exptl_absorpt_correction_T_min  0.896
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_meas      1.300
_exptl_crystal_density_method    floating
_exptl_crystal_description       isometric
_exptl_crystal_F_000             2928
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.6
_refine_diff_density_max         1.367
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.068
_refine_ls_goodness_of_fit_obs   1.083
_refine_ls_hydrogen_treatment
'Riding-Model; Least square H(1), H(11), H(21)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     857
_refine_ls_number_reflns         13895
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.123
_refine_ls_restrained_S_obs      1.083
_refine_ls_R_factor_all          0.2103
_refine_ls_R_factor_obs          0.0804
_refine_ls_shift/esd_max         0.277
_refine_ls_shift/esd_mean        0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1139P)^2^+30.8108P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3166
_refine_ls_wR_factor_obs         0.2077
_reflns_number_observed          6630
_reflns_number_total             13932
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja960629v_3.cif
_cod_data_source_block           w25[ref.no.:3c]
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1139P)^2^+30.8108P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1139P)^2^+30.8108P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        7093.9(11)
_cod_database_code               4117176