Efficient Catalytic Phosphate Diester Cleavage by the Synergetic Action of Two Cu(II) Centers in a DinuclearCis-Diaqua Cu(II) Calix[4]arene Enzyme Model
Peter Molenveld; Johan F. J. Engbersen; Huub Kooijman; Anthony L. Spek; David N. Reinhoudt; Journal of the American Chemical Society 120 (1998) 6726–6737; doi:10.1021/ja9805324

data_4116763
_publ_contact_author_address
;
    Bijvoet Center for Biomolecular Research
    Department of Crystal and Structural Chemistry
    Utrecht University
    Padualaan 8
    3584 CH Utrecht
    The Netherlands
;
_publ_contact_author_email       spea@xray.chem.ruu.nl
_publ_contact_author_fax         '+31 30 2533940'
_publ_contact_author_name        '   Dr. A.L. Spek'
_publ_contact_author_phone       '+31 30 2532538'
_publ_section_title
;
 Efficient Catalytic Phosphate Diester Cleavage by the Synergetic Action
 of Two Cu(II) Centers in a DinuclearCis-Diaqua Cu(II) Calix[4]arene
 Enzyme Model
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6726
_journal_page_last               6737
_journal_paper_doi               10.1021/ja9805324
_journal_volume                  120
_journal_year                    1998
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C21 H26 Cu N4 O6, 3(H2 O)'
_chemical_formula_sum            'C21 H32 Cu N4 O9'
_chemical_formula_weight         548.05
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.18(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.562(8)
_cell_length_b                   12.434(8)
_cell_length_c                   16.948(3)
_cell_measurement_temperature    150
_cell_volume                     4964(4)
_computing_cell_refinement       'SET4 (de Boer & Duisenberg, 1984)'
_computing_data_collection       'Locally modified CAD4-Version 5 Software'
_computing_data_reduction        'HELENA (Spek, 1997)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9280
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_max         25.38
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    0.94
_exptl_crystal_colour            dark-blue
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_meas      ?
_exptl_crystal_F_000             2296
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    'H-atom refinement: see text '
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         4554
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0306
_refine_ls_shift/su_max          0.107
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0389P)^2^+6.2255P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0818
_reflns_number_gt                4057
_reflns_number_total             4554
_cod_data_source_file            ja9805324_3.cif
_cod_data_source_block           S1755A
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'Not Measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0389P)^2^+6.2255P] 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^)+(0.0389P)^2^+6.2255P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4116763