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_4115900
_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
;
C75 H135 N33 O9 Zn6 6+, (Cl O4 1-)3, (N O3 1-)3, (H2 O)6 
;
_chemical_formula_sum            'C75 H147 Cl3 N36 O36 Zn6'
_chemical_formula_weight         2627.84
_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 Jun 8 16:24:06 1999'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 90.56(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.327(3)
_cell_length_b                   29.127(2)
_cell_length_c                   16.025(2)
_cell_measurement_temperature    298.2
_cell_volume                     12755(2)
_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    'SIR92 (Altomare, 1994)'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.075
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            19611
_diffrn_reflns_theta_full        25.3
_diffrn_reflns_theta_max         25.3
_exptl_absorpt_coefficient_mu    1.255
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.24
_refine_diff_density_min         -0.66
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.783
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     773
_refine_ls_number_reflns         7240
_refine_ls_R_factor_gt           0.0910
_refine_ls_shift/su_max          0.0030
_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         0.1100
_reflns_number_gt                7240
_reflns_number_total             0
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            ja993352i_1.cif
_cod_data_source_block           General
_cod_original_cell_volume        12754(1)
_cod_original_formula_sum        'C75 H147 Cl3 N36 O36 Zn6 '
_cod_database_code               4115900