Novel Properties of Cooperative Dinuclear Zinc(II) Ions: The Selective Recognition of Phosphomonoesters and Their P-O Ester Bond Cleavage by a New Dinuclear Zinc(II) Cryptate
Tohru Koike; Masaki Inoue; Eiichi Kimura; Motoo Shiro; Journal of the American Chemical Society 118 (1996) 3091–3099; doi:10.1021/ja953413m

data_4117117
_publ_contact_author
;
Eiichi Kimura
Department of Medicinal Chemistry,
School of Medicine, Hiroshima University,
Kasumi 1-2-3, Mimami-ku, Hiroshima,734, Japan
;
_publ_contact_author_email       ekimura@ue.ipc.hiroshima-u.ac.jp
_publ_contact_author_fax         81(Japan)-82-257-5324
_publ_contact_author_phone       81(Japan)-82-257-5320
_publ_section_title
;
 Novel Properties of Cooperative Dinuclear Zinc(II) Ions: The Selective
 Recognition of Phosphomonoesters and Their P-O Ester Bond Cleavage by a
 New Dinuclear Zinc(II) Cryptate
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3091
_journal_page_last               3099
_journal_paper_doi               10.1021/ja953413m
_journal_volume                  118
_journal_year                    1996
_chemical_formula_analytical     'C19 H43 N8 O13 Cl3 Zn2'
_chemical_formula_moiety         '(C19 H43 N8 O Zn2)3+, (Cl O4 1-)3'
_chemical_formula_structural     '(Zn2 C13 H43 N8 O) (Cl O4)3'
_chemical_formula_sum            'C19 H43 Cl3 N8 O13 Zn2'
_chemical_formula_weight         828.7
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             'Tue Mar 28 14:41:19 1995'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90.29(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4.00
_cell_length_a                   15.037(5)
_cell_length_b                   13.862(5)
_cell_length_c                   15.780(4)
_cell_measurement_reflns_used    14
_cell_measurement_temperature    293.0
_cell_measurement_theta_max      50.87
_cell_measurement_theta_min      50.14
_cell_volume                     3289.2(18)
_computing_cell_refinement       MSC/AFC
_computing_data_collection       MSC/AFC
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    'SHELXS86 (Sheldrick)'
_diffrn_ambient_temperature      293.0
_diffrn_measurement_device       'Rigaku AFC7R diffractometer'
_diffrn_measurement_method       '\w-2\q scans'
_diffrn_orient_matrix_UB_11      -0.05314
_diffrn_orient_matrix_UB_12      0.04312
_diffrn_orient_matrix_UB_13      0.00385
_diffrn_orient_matrix_UB_21      0.01299
_diffrn_orient_matrix_UB_22      0.02598
_diffrn_orient_matrix_UB_23      -0.05774
_diffrn_orient_matrix_UB_31      -0.03781
_diffrn_orient_matrix_UB_32      -0.05167
_diffrn_orient_matrix_UB_33      -0.02582
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray rotating anode'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  13.46
_diffrn_reflns_av_sigmaI/netI    0.071
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4556
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         55.35
_diffrn_reflns_theta_min         4.0
_diffrn_standards_decay_%        21.51
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.668
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.560
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   'DIFABS (Walker & Stuart)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1720.00
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.68490
_refine_diff_density_min         -1.39040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   5.270
_refine_ls_hydrogen_treatment    'not located'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         2591
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.1090
_refine_ls_shift/esd_max         0.0930
_refine_ls_shift/esd_mean        0.0100
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.1110
_cod_data_source_file            ja953413m_2.cif
_cod_data_source_block           Dinuclear_Zinc(II)_Octaazacryptate(8)
_cod_depositor_comments          'Adding Fobs data.'
_cod_original_cell_volume        3289(1)
_cod_original_sg_symbol_Hall     '-P 2nb'
_cod_original_formula_sum        'C19 H43 N8 O13 Cl3 Zn2'
_cod_database_code               4117117
_cod_database_fobs_code          4117117