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_4326489
_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         'C62 H98 N26 O6 Zn4, 14.77(H2 O), 4(N O3)'
_chemical_formula_sum            'C62 H127.53 N30 O32.77 Zn4'
_chemical_formula_weight         2079.24
_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                99.150(7)
_cell_angle_beta                 104.168(8)
_cell_angle_gamma                113.427(8)
_cell_formula_units_Z            2
_cell_length_a                   14.5197(4)
_cell_length_b                   18.2300(5)
_cell_length_c                   19.7922(14)
_cell_measurement_reflns_used    54030
_cell_measurement_temperature    153
_cell_measurement_theta_max      44.52
_cell_measurement_theta_min      3.88
_cell_volume                     4463.2(6)
_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      153
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            93388
_diffrn_reflns_theta_full        44.49
_diffrn_reflns_theta_max         44.49
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.062
_exptl_absorpt_correction_T_max  0.848
_exptl_absorpt_correction_T_min  0.336
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_description       needle
_exptl_crystal_F_000             2183.88
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.810
_refine_diff_density_min         -0.630
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.913
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     910
_refine_ls_number_reflns         10666
_refine_ls_number_restraints     1116
_refine_ls_R_factor_gt           0.1179
_refine_ls_shift/su_max          0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1585P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.3345
_reflns_number_gt                4717
_reflns_number_total             6980
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic201072q_si_002.cif
_cod_data_source_block           compound-2
_cod_original_cell_volume        4463.1(6)
_cod_database_code               4326489