Encapsulation of metal cations and anions within the cavity of bis(1,4,7-triazacyclononane) receptors.
Bazzicalupi, Carla; Bencini, Andrea; Faggi, Enrico; Garau, Alessandra; Giorgi, Claudia; Lippolis, Vito; Perra, Alessandro; Valtancoli, Barbara; Dalton transactions (Cambridge, England : 2003)  (2006) 1409–1418; doi:10.1039/b510669a

data_7006440
_publ_section_title
;
 Encapsulation of metal cations and anions within the cavity of
 bis(1,4,7-triazacyclononane) receptors.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1409
_journal_page_last               1418
_journal_paper_doi               10.1039/b510669a
_journal_year                    2006
_chemical_formula_moiety         '(C19 H35 N7 Zn 2+), (N O3 -1)2, C H3 N O2'
_chemical_formula_sum            'C20 H38 N10 O8 Zn'
_chemical_formula_weight         611.97
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.71(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.620(6)
_cell_length_b                   10.998(8)
_cell_length_c                   13.319(7)
_cell_measurement_temperature    170
_cell_volume                     1334.7(15)
_computing_cell_refinement       'CrysAlis Red - Oxford Diffraction'
_computing_data_collection       'CrysAlis CCD - Oxford Diffraction'
_computing_data_reduction        'CrysAlis Red - Oxford Diffraction'
_computing_molecular_graphics    'ORTEP3 Ver. 1.01\b (Farrugia, 1997)'
_computing_publication_material  'PARST93 (Nardelli, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare 1997)'
_diffrn_ambient_temperature      170
_diffrn_measured_fraction_theta_full 0.910
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type  'Xcalibur3-Oxford Diffraction'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_sigmaI/netI    0.0915
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6639
_diffrn_reflns_theta_full        65.59
_diffrn_reflns_theta_max         65.59
_diffrn_reflns_theta_min         4.85
_exptl_absorpt_coefficient_mu    1.839
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.781
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(6)
_refine_ls_extinction_coef       0.0013(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.915
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         3636
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.1050
_refine_ls_R_factor_gt           0.0622
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1147P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1521
_refine_ls_wR_factor_ref         0.1759
_reflns_number_gt                2261
_reflns_number_total             3636
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b510669a.txt
_cod_data_source_block           '[ZnL1](NO3)2_CH3NO2'
_cod_original_cell_volume        1334.7(14)
_cod_original_sg_symbol_H-M      P21
_cod_database_code               7006440