#Supplementary Material (ESI) for Chemical Communications
#This journal is © The Royal Society of Chemistry 2006

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Enrique Colacio'
_publ_contact_author_address     
;
Departamento de Quimica
Universidad de Granada
Facultad de Ciencias
Granada
18071
SPAIN
;

_publ_contact_author_email       ECOLACIO@UGR.ES

_publ_section_title              
;
[Znn(polyox)(pmtz)n]: The first polyoxalate
containing coordination polymer from an unforeseen chemical
rearrangement of 5-pyrimidyl-tetrazole under hydrothermal conditions.
;
loop_
_publ_author_name
'E Colacio'
'A. Rodriguez-Dieguez'

# Attachment 'Ab5050.cif'

data_ab5050
_database_code_depnum_ccdc_archive 'CCDC 611209'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            (Zn2(polyox)(pmtz)2)
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H3 N6 O2 Zn'
_chemical_formula_sum            'C6 H3 N6 O2 Zn'
_chemical_formula_weight         256.51

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Cmca

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'x+1/2, -y, z-1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   7.0292(8)
_cell_length_b                   15.6245(17)
_cell_length_c                   16.1876(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1777.8(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1113
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      28.03

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.917
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1016
_exptl_absorpt_coefficient_mu    2.751
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.624
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5414
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.52
_diffrn_reflns_theta_max         28.03
_reflns_number_total             1113
_reflns_number_gt                1029
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1024P)^2^+27.3965P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1113
_refine_ls_number_parameters     97
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0798
_refine_ls_wR_factor_ref         0.2270
_refine_ls_wR_factor_gt          0.2239
_refine_ls_goodness_of_fit_ref   1.225
_refine_ls_restrained_S_all      1.225
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.5000 0.07094(6) 0.61312(5) 0.0314(5) Uani 1 2 d S . .
N1 N 0.5000 0.1015(5) 0.4848(4) 0.048(3) Uani 1 2 d S . .
N2 N 0.5000 0.0621(5) 0.4112(5) 0.044(3) Uani 1 2 d S . .
N3 N 0.5000 0.1209(5) 0.3514(5) 0.055(3) Uani 1 2 d S . .
N4 N 0.5000 0.1986(6) 0.3855(5) 0.081(5) Uani 1 2 d S . .
C5 C 0.5000 0.1848(7) 0.4672(6) 0.070(5) Uani 1 2 d S . .
C6 C 0.5000 0.2476(6) 0.5342(6) 0.073(5) Uani 1 2 d S . .
N7 N 0.5000 0.2149(5) 0.6108(4) 0.043(3) Uani 1 2 d S . .
C8 C 0.5000 0.2708(6) 0.6732(5) 0.039(3) Uani 1 2 d S . .
H8 H 0.5000 0.2504 0.7285 0.047 Uiso 1 2 calc SR . .
C9 C 0.5000 0.3579(6) 0.6587(6) 0.053(4) Uani 1 2 d S . .
H9 H 0.5000 0.3976 0.7031 0.064 Uiso 1 2 calc SR . .
C10 C 0.5000 0.3856(7) 0.5775(6) 0.090(7) Uani 1 2 d S . .
H10 H 0.5000 0.4453 0.5662 0.108 Uiso 1 2 calc SR . .
N11 N 0.5000 0.3300(6) 0.5142(5) 0.118(8) Uani 1 2 d S . .
C12 C 0.660(2) 0.0685(6) 0.7804(7) 0.077(4) Uani 1 1 d . . .
O1 O 0.7090(11) 0.0736(3) 0.8701(5) 0.062(2) Uani 1 1 d . . .
O2 O 0.5000 0.0674(4) 0.7450(4) 0.0279(14) Uani 1 2 d S . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0719(9) 0.0167(6) 0.0056(5) -0.0006(3) 0.000 0.000
N1 0.122(9) 0.015(4) 0.006(3) -0.001(3) 0.000 0.000
N2 0.114(9) 0.014(4) 0.004(3) -0.001(2) 0.000 0.000
N3 0.140(11) 0.018(4) 0.006(3) 0.001(3) 0.000 0.000
N4 0.213(17) 0.017(4) 0.013(4) -0.003(3) 0.000 0.000
C5 0.185(17) 0.014(4) 0.009(4) 0.001(3) 0.000 0.000
C6 0.196(17) 0.014(5) 0.007(4) 0.000(3) 0.000 0.000
N7 0.103(8) 0.016(4) 0.010(3) -0.003(3) 0.000 0.000
C8 0.086(8) 0.022(4) 0.011(4) -0.002(3) 0.000 0.000
C9 0.132(12) 0.017(5) 0.011(4) -0.001(3) 0.000 0.000
C10 0.24(2) 0.013(5) 0.016(5) -0.005(4) 0.000 0.000
N11 0.33(3) 0.013(4) 0.009(4) 0.001(3) 0.000 0.000
C12 0.131(11) 0.055(6) 0.044(5) 0.002(4) 0.002(7) -0.008(6)
O1 0.069(4) 0.031(3) 0.085(5) 0.024(3) 0.031(4) 0.009(3)
O2 0.053(4) 0.025(3) 0.005(2) 0.000(2) 0.000 0.000

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 2.064(8) 7_646 ?
Zn1 O1 2.064(8) 14_457 ?
Zn1 N2 2.115(7) 9_656 ?
Zn1 N1 2.131(7) . ?
Zn1 O2 2.136(6) . ?
Zn1 N7 2.250(8) . ?
N1 C5 1.333(12) . ?
N1 N2 1.340(10) . ?
N2 N3 1.334(10) . ?
N2 Zn1 2.115(7) 9_656 ?
N3 N4 1.334(12) . ?
N4 C5 1.340(12) . ?
C5 C6 1.463(13) . ?
C6 N11 1.328(13) . ?
C6 N7 1.341(11) . ?
N7 C8 1.335(11) . ?
C8 C9 1.381(13) . ?
C9 C10 1.384(14) . ?
C10 N11 1.343(13) . ?
C12 O2 1.260(15) . ?
C12 O1 1.495(14) . ?
C12 C12 1.61(3) 7_646 ?
O1 Zn1 2.064(8) 14_557 ?
O2 C12 1.260(15) 12_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O1 164.7(4) 7_646 14_457 ?
O1 Zn1 N2 92.55(15) 7_646 9_656 ?
O1 Zn1 N2 92.55(15) 14_457 9_656 ?
O1 Zn1 N1 97.1(2) 7_646 . ?
O1 Zn1 N1 97.1(2) 14_457 . ?
N2 Zn1 N1 92.2(3) 9_656 . ?
O1 Zn1 O2 82.5(2) 7_646 . ?
O1 Zn1 O2 82.5(2) 14_457 . ?
N2 Zn1 O2 99.2(3) 9_656 . ?
N1 Zn1 O2 168.6(3) . . ?
O1 Zn1 N7 88.96(15) 7_646 . ?
O1 Zn1 N7 88.96(15) 14_457 . ?
N2 Zn1 N7 168.3(3) 9_656 . ?
N1 Zn1 N7 76.1(3) . . ?
O2 Zn1 N7 92.4(2) . . ?
C5 N1 N2 105.0(7) . . ?
C5 N1 Zn1 115.3(6) . . ?
N2 N1 Zn1 139.7(6) . . ?
N3 N2 N1 109.2(7) . . ?
N3 N2 Zn1 122.8(6) . 9_656 ?
N1 N2 Zn1 128.1(6) . 9_656 ?
N4 N3 N2 109.1(7) . . ?
N3 N4 C5 105.1(8) . . ?
N1 C5 N4 111.6(9) . . ?
N1 C5 C6 119.8(8) . . ?
N4 C5 C6 128.6(9) . . ?
N11 C6 N7 126.5(9) . . ?
N11 C6 C5 117.9(8) . . ?
N7 C6 C5 115.5(9) . . ?
C8 N7 C6 116.7(8) . . ?
C8 N7 Zn1 129.9(6) . . ?
C6 N7 Zn1 113.3(6) . . ?
N7 C8 C9 121.1(8) . . ?
C8 C9 C10 118.0(9) . . ?
N11 C10 C9 121.5(10) . . ?
C6 N11 C10 116.1(9) . . ?
O2 C12 O1 130.5(11) . . ?
O2 C12 C12 115.1(11) . 7_646 ?
O1 C12 C12 114.3(14) . 7_646 ?
C12 O1 Zn1 110.9(7) . 14_557 ?
C12 O2 C12 125.8(12) 12_655 . ?
C12 O2 Zn1 117.0(6) 12_655 . ?
C12 O2 Zn1 117.0(6) . . ?

_diffrn_measured_fraction_theta_max 0.948
_diffrn_reflns_theta_full        28.03
_diffrn_measured_fraction_theta_full 0.948
_refine_diff_density_max         1.003
_refine_diff_density_min         -1.072
_refine_diff_density_rms         0.175