Selective Hydrolysis of Phosphate Monoester by a Supramolecular Phosphatase Formed by the Self-Assembly of a Bis(Zn2±cyclen) Complex, Cyanuric Acid, and Copper in an Aqueous Solution (Cyclen = 1,4,7,10-Tetraazacyclododecane)
Mohd Zulkefeli; Asami Suzuki; Motoo Shiro; Yosuke Hisamatsu; Eiichi Kimura; Shin Aoki; Inorganic Chemistry 50 (2011) 10113–10123; doi:10.1021/ic201072q

data_4326490
_publ_section_title
;
 Selective Hydrolysis of Phosphate Monoester by a Supramolecular
 Phosphatase Formed by the Self-Assembly of a Bis(Zn2+-cyclen) Complex,
 Cyanuric Acid, and Copper in an Aqueous Solution (Cyclen =
 1,4,7,10-Tetraazacyclododecane)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10113
_journal_page_last               10123
_journal_paper_doi               10.1021/ic201072q
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety
'C124 H207.186 Cu4 I0.407 N52 O19.593 Zn8, 8.540(H2 O), 4.932(N O3), I3.593'
_chemical_formula_sum            'C124 H224.266 Cu4 I4 N56.932 O42.929 Zn8'
_chemical_formula_weight         4484.50
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                80.048(6)
_cell_angle_beta                 87.810(6)
_cell_angle_gamma                63.549(4)
_cell_formula_units_Z            2
_cell_length_a                   16.1372(3)
_cell_length_b                   17.1272(3)
_cell_length_c                   41.600(3)
_cell_measurement_reflns_used    84188
_cell_measurement_temperature    93
_cell_measurement_theta_max      68.31
_cell_measurement_theta_min      3.61
_cell_volume                     10129.3(9)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku & RAC 2007)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_publication_material  'CrystalStructure (Rigaku & RAC 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            118008
_diffrn_reflns_theta_full        68.24
_diffrn_reflns_theta_max         68.24
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.894
_exptl_absorpt_correction_T_max  0.502
_exptl_absorpt_correction_T_min  0.346
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_description       block
_exptl_crystal_F_000             4556.44
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_platon_squeeze_details
;
;
_refine_diff_density_max         3.260
_refine_diff_density_min         -1.940
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     2167
_refine_ls_number_reflns         35454
_refine_ls_number_restraints     4680
_refine_ls_R_factor_gt           0.1091
_refine_ls_shift/su_max          0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.3380
_reflns_number_gt                22149
_reflns_number_total             35454
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic201072q_si_003.cif
_cod_data_source_block           compound-3
_cod_database_code               4326490