A Tris(ZnII-1,4,7,10-tetraazacyclododecane) Complex as a New Receptor for Phosphate Dianions in Aqueous Solution
Eiichi Kimura; Shin Aoki; Tohru Koike; Motoo Shiro; Journal of the American Chemical Society 119 (1997) 3068–3076; doi:10.1021/ja9640408

data_4116949
_publ_contact_author
;
'Eiichi Kimura'
'Department of Medicinal Chemistry, Hiroshima University, Kasumi 1-2-3,
Minami-ku, Hiroshima, 734, Japan'
;
_publ_contact_author_email       ' ekimura@ipc.hiroshima-u.ac.jp '
_publ_contact_author_fax         '(JP)-82-257-5324 '
_publ_contact_author_phone       ' (JP)-82-257-5320 '
_publ_section_title
;
 A Tris(ZnII-1,4,7,10-tetraazacyclododecane) Complex as a New Receptor for
 Phosphate Dianions in Aqueous Solution
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3068
_journal_page_last               3076
_journal_paper_doi               10.1021/ja9640408
_journal_volume                  119
_journal_year                    1997
_chemical_formula_moiety
'C30 H64 N13 O6 P Zn3 4+, (Cl O4 1-)4, (H2 O)2'
_chemical_formula_structural     '(Zn3 C30 H64 N13 O6 P) (Cl O4)4 (H2 O)2'
_chemical_formula_sum            'C30 H68 Cl4 N13 O24 P Zn3'
_chemical_formula_weight         1363.87
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_date             'Thu Sep 26 10:50:51 1996'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 111.80(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.481(8)
_cell_length_b                   13.901(3)
_cell_length_c                   22.556(6)
_cell_measurement_temperature    288.2
_cell_volume                     5380(3)
_computing_cell_refinement
;
R-AXIS IV Data Processing Software (Rigaku Co., 1996)
;
_computing_data_collection
;           
R-AXIS IV Data Processing Software (Rigaku Co., 1996)
;
_computing_data_reduction        'teXsan (MSC, 1995)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_publication_material  'teXsan (MSC, 1995)'
_computing_structure_refinement  'teXsan (MSC, 1995)'
_computing_structure_solution    'SIR92 (Altomare, 1994)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Rigaku RAXIS IV'
_diffrn_measurement_method       'oscillation method using area detector'
_diffrn_radiation_detector       'Imaging Plate'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  6.5
_diffrn_reflns_av_sigmaI/netI    0.047
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            7700
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         24.4
_diffrn_reflns_theta_min         0.0
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.645
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2816.00
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.85
_refine_diff_density_min         -0.52
_refine_ls_extinction_coef       0.007(2)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 gaussian isotropic'
_refine_ls_goodness_of_fit_obs   1.612
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     767
_refine_ls_number_reflns         6568
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0609
_refine_ls_shift/esd_max         0.03
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00250|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0955
_reflns_number_observed          6568
_reflns_number_total             7700
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            ja9640408_2.cif
_cod_data_source_block
1:3_complex_of_4-nitrophenyl_phosphate_and_(ZnII-cyclen)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00250|Fo|^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^(Fo) + 0.00250|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5380.7202
_cod_original_sg_symbol_H-M      'P 21/a '
_cod_original_formula_sum        'C30 H68 Cl4 N13 O24 P Zn3 '
_cod_database_code               4116949