Three-Dimensional Supermolecules Assembled from a Tris(Zn2±cyclen) Complex and Di- and Trianionic Cyanuric Acid in Aqueous Solution (Cyclen = 1,4,7,10-Tetraazacyclododecane)
Shin Aoki; Motoo Shiro; Tohru Koike; Eiichi Kimura; Journal of the American Chemical Society 122 (2000) 576–584; doi:10.1021/ja993352i

data_4115901
_publ_section_title
;
 Three-Dimensional Supermolecules Assembled from a Tris(Zn2+-cyclen)
 Complex and Di- and Trianionic Cyanuric Acid in Aqueous Solution (Cyclen
 = 1,4,7,10-Tetraazacyclododecane)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              576
_journal_page_last               584
_journal_paper_doi               10.1021/ja993352i
_journal_volume                  122
_journal_year                    2000
_chemical_formula_moiety
'C144 H264 N60 O12 Zn12 12+, (N O3 1-)12, (O H2)40'
_chemical_formula_sum            'C144 H344 N72 O88 Zn12'
_chemical_formula_weight         5277.29
_space_group_IT_number           217
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      217
_symmetry_space_group_name_Hall  'I -4 2 3'
_symmetry_space_group_name_H-M   'I -4 3 m'
_audit_creation_date             'Thu Jun 10 15:45:31 1999'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   23.430(4)
_cell_length_b                   23.430(4)
_cell_length_c                   23.430(4)
_cell_measurement_temperature    298.2
_cell_volume                     12862(4)
_computing_cell_refinement
;
R-AXIS IV Data Processing Software (Rigaku, 1996) 
;
_computing_data_collection
;
R-AXIS IV Data Processing Software (Rigaku, 1996) 
;
_computing_data_reduction        'teXsan (MSC & Rigaku, 1998)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_publication_material  'teXsan (MSC & Rigaku, 1998)'
_computing_structure_refinement  'teXsan (MSC & Rigaku, 1998)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_detector_area_resol_mean 0.010000
_diffrn_measured_fraction_theta_full 0.9168
_diffrn_measured_fraction_theta_max 0.9168
_diffrn_measurement_device_type  'Rigaku RAXIS-IV Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.011
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2285
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_exptl_absorpt_coefficient_mu    1.190
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.43
_refine_diff_density_min         -0.39
_refine_ls_extinction_coef       0.0014(2)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.617
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     76
_refine_ls_number_reflns         1004
_refine_ls_R_factor_gt           0.0677
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00168|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0864
_reflns_number_gt                1004
_reflns_number_total             1333
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            ja993352i_2.cif
_cod_data_source_block           General
_cod_original_cell_volume        12862(3)
_cod_original_sg_symbol_H-M      'I -4 3 m '
_cod_original_formula_sum        'C144 H344 N72 O88 Zn12 '
_cod_database_code               4115901