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_4117116
_publ_contact_author
;
                  Eiichi Kimura
                 Department of Medicinal Chemistry, 
                School of Medicine, Hiroshima University, 
                Kasumi 1-2-3, Minami-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 H48 N8 O18 Cl3 P1 Zn2'
_chemical_formula_moiety
'C19 H46 N8 O5 P1 Zn2 3+, (O4 Cl1 -1)3, H2 O1'
_chemical_formula_structural     '(Zn2 C19 H46 N8 O4 P1) (O4 Cl1 )3 (H2 O2)1'
_chemical_formula_sum            'C19 H48 Cl3 N8 O18 P Zn2'
_chemical_formula_weight         944.7
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_audit_creation_date             'Thu Mar  2 16:09:29 1995'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 103.94(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.573(3)
_cell_length_b                   12.454(4)
_cell_length_c                   15.066(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      59.9
_cell_measurement_theta_min      59.1
_cell_volume                     3564.4(15)
_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      296.2
_diffrn_measurement_device       'Rigaku AFC7R diffractometer'
_diffrn_measurement_method       '\w-2\q scans'
_diffrn_orient_matrix_UB_11      -0.04171
_diffrn_orient_matrix_UB_12      0.04685
_diffrn_orient_matrix_UB_13      -0.00123
_diffrn_orient_matrix_UB_21      0.03210
_diffrn_orient_matrix_UB_22      0.06155
_diffrn_orient_matrix_UB_23      0.02342
_diffrn_orient_matrix_UB_31      -0.00100
_diffrn_orient_matrix_UB_32      0.02155
_diffrn_orient_matrix_UB_33      -0.06424
_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  2.17
_diffrn_reflns_av_sigmaI/netI    0.04
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2896
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         60.07
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        5.62
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.915
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.755
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   'DIFABS (Walker & Stuart)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1952.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.36
_refine_ls_extinction_coef       0.96(8)
_refine_ls_extinction_method     'type 2, isotropic (Zachariasen)'
_refine_ls_goodness_of_fit_obs   1.400
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     459
_refine_ls_number_reflns         2553
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0360
_refine_ls_shift/esd_max         0.0370
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0009F^2^)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0510
_reflns_number_observed          2553
_reflns_number_total             2778
_reflns_observed_criterion       'refl observed if I > 3\s(I)'
_cod_data_source_file            ja953413m_1.cif
_cod_data_source_block           Dinuclear_Zinc(II)_Phosphoamido_Cryptate(9)
_cod_depositor_comments
;Adding Fobs data.

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/(\s^2^(F)+0.0009F^2^)'
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^(F)+0.0009F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3564(1)
_cod_original_sg_symbol_Hall     'C -2c'
_cod_original_sg_symbol_H-M      'C c'
_cod_original_formula_sum        'C19 H48 N8 O18 Cl3 P1 Zn2'
_cod_database_code               4117116
_cod_database_fobs_code          4117116