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_4116948
_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         'C33 H68 N14 O7 Zn3 4+, (N O3 1-)4, (H2O)2'
_chemical_formula_structural     '(Zn3 C33 H68 N14 O7) (N O3)4 (H2 O)2'
_chemical_formula_sum            'C33 H72 N18 O21 Zn3'
_chemical_formula_weight         1253.18
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_audit_creation_date             'Thu Sep 26 09:12:41 1996'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                91.730(10)
_cell_angle_beta                 120.19(2)
_cell_angle_gamma                116.85(2)
_cell_formula_units_Z            2
_cell_length_a                   15.668(6)
_cell_length_b                   15.914(3)
_cell_length_c                   15.614(2)
_cell_measurement_temperature    288.2
_cell_volume                     2830.3(17)
_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    'SHELXS86 (Sheldrick, 1985)'
_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  7.2
_diffrn_reflns_av_sigmaI/netI    0.118
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10717
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         26.4
_diffrn_reflns_theta_min         0.0
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.269
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1308.00
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.58
_refine_diff_density_min         -0.55
_refine_ls_extinction_coef       0.0027(8)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 gaussian isotropic'
_refine_ls_goodness_of_fit_obs   1.140
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     1367
_refine_ls_number_reflns         7488
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0514
_refine_ls_shift/esd_max         0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00160|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0705
_reflns_number_observed          7488
_reflns_number_total             10717
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            ja9640408_1.cif
_cod_data_source_block           Tris(ZnII-cyclen)10-(NO3-)6-3H2O(JA9640408-332)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00160|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) + 0.00160|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3001.2100
_cod_original_sg_symbol_H-M      'P 1 '
_cod_original_formula_sum        'C33 H72 N18 O21 Zn3 '
_cod_database_code               4116948