# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Fakun Zheng'
_publ_contact_author_email       ZFK@FJIRSM.AC.CN

_publ_section_title              
;
Hydrothermal Syntheses, Crystal Structures
and Luminescent Properties of Zinc(II) Coordination Polymers
Constructed by Bifunctional Tetrazolate-5-carboxylate Ligands
;
loop_
_publ_author_name
'Fakun Zheng.'
'Feng Chen.'
'Guo-Cong Guo.'
'Jin-Shun Huang.'
'Yan Li.'
;
Ming-Sheng Wang
;
'Mei-Feng Wu.'
'A-Qing Wu.'
'Wei-Wei Zhou.'

data_2
_database_code_depnum_ccdc_archive 'CCDC 733077'
#=====================================================================

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
'[Zn(N4CCOO)(H2O)3]2.2H2O'
;
_chemical_name_common            '[Zn(N4CCOO)(H2O)3]2.2H2O'
_chemical_melting_point          'not measured'
_chemical_formula_moiety         '[Zn(N4CCOO)(H2O)3]2.2H2O'
_chemical_formula_sum            'C4 H16 N8 O12 Zn2'
_chemical_formula_weight         499.03

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.153(4)
_cell_length_b                   7.752(4)
_cell_length_c                   8.775(4)
_cell_angle_alpha                97.048(3)
_cell_angle_beta                 112.728(4)
_cell_angle_gamma                108.627(4)
_cell_volume                     408.1(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1487
_cell_measurement_theta_min      3.20
_cell_measurement_theta_max      25.35

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      'not measure'
_exptl_crystal_density_diffrn    2.031
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             252
_exptl_absorpt_coefficient_mu    3.020
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7726
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'Sphere (Rigaku CrystalClear)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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  'Rigaku Mercury CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            2845
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.20
_diffrn_reflns_theta_max         25.35
_reflns_number_total             1487
_reflns_number_gt                1390
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Corp.,2002)'
_computing_cell_refinement       'CrystalClear (Rigaku Corp.,2002)'
_computing_data_reduction        'CrystalClear (Rigaku Corp.,2002)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² 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/[σ²(Fo²)+(0.0263P)²+0.1309P] where P=(Fo²+2Fc²)/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         1487
_refine_ls_number_parameters     142
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0224
_refine_ls_wR_factor_ref         0.0548
_refine_ls_wR_factor_gt          0.0531
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.079
_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 0.74823(4) 0.30222(3) 0.76910(3) 0.02182(11) Uani 1 1 d . . .
O1W O 0.4155(3) 0.1375(2) 0.6359(2) 0.0319(4) Uani 1 1 d D . .
H1WA H 0.356(4) 0.0200(15) 0.586(3) 0.048 Uiso 1 1 d D . .
H1WB H 0.332(4) 0.187(3) 0.578(3) 0.048 Uiso 1 1 d D . .
O1 O 0.8140(3) 0.2301(2) 0.5535(2) 0.0265(4) Uani 1 1 d . . .
O2 O 1.0811(3) 0.2731(2) 0.4714(2) 0.0294(4) Uani 1 1 d . . .
O2W O 0.7949(3) 0.0647(2) 0.8333(2) 0.0318(4) Uani 1 1 d D . .
H2WA H 0.902(3) 0.047(4) 0.828(4) 0.048 Uiso 1 1 d D . .
H2WB H 0.803(5) 0.052(4) 0.929(2) 0.048 Uiso 1 1 d D . .
O3W O 0.6774(3) 0.5285(3) 0.6926(3) 0.0406(5) Uani 1 1 d D . .
H3WA H 0.717(5) 0.589(4) 0.631(4) 0.061 Uiso 1 1 d D . .
H3WB H 0.595(5) 0.571(4) 0.717(4) 0.061 Uiso 1 1 d D . .
O4W O 0.1546(3) -0.0011(3) 0.8515(2) 0.0340(4) Uani 1 1 d D . .
H4WB H 0.108(4) -0.071(3) 0.752(2) 0.051 Uiso 1 1 d D . .
H4WA H 0.272(3) 0.089(3) 0.873(4) 0.051 Uiso 1 1 d D . .
N1 N 1.0934(3) 0.4746(3) 0.8624(2) 0.0212(4) Uani 1 1 d . . .
N2 N 1.2638(3) 0.6123(3) 0.9975(2) 0.0215(4) Uani 1 1 d . . .
N3 N 1.4319(3) 0.6749(3) 0.9610(3) 0.0245(4) Uani 1 1 d . . .
N4 N 1.3722(3) 0.5778(3) 0.8012(3) 0.0237(4) Uani 1 1 d . . .
C1 C 1.1640(4) 0.4559(3) 0.7440(3) 0.0199(5) Uani 1 1 d . . .
C2 C 1.0104(4) 0.3095(3) 0.5750(3) 0.0214(5) Uani 1 1 d . . .


_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 O1W 2.050(2) . ?
Zn1 O2W 2.0785(19) . ?
Zn1 O3W 2.093(2) . ?
Zn1 N2 2.117(2) 2_767 ?
Zn1 N1 2.148(2) . ?
Zn1 O1 2.1701(17) . ?
O1W H1WA 0.844(10) . ?
O1W H1WB 0.844(10) . ?
O1 C2 1.266(3) . ?
O2 C2 1.243(3) . ?
O2W H2WA 0.841(10) . ?
O2W H2WB 0.843(10) . ?
O3W H3WA 0.834(10) . ?
O3W H3WB 0.840(10) . ?
O4W H4WB 0.843(10) . ?
O4W H4WA 0.838(10) . ?
N1 N2 1.331(3) . ?
N1 C1 1.331(3) . ?
N2 N3 1.321(3) . ?
N2 Zn1 2.117(2) 2_767 ?
N3 N4 1.337(3) . ?
N4 C1 1.330(3) . ?
C1 C2 1.492(3) . ?

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
O1W Zn1 O2W 88.28(8) . . ?
O1W Zn1 O3W 87.62(8) . . ?
O2W Zn1 O3W 175.86(8) . . ?
O1W Zn1 N2 94.04(8) . 2_767 ?
O2W Zn1 N2 90.57(7) . 2_767 ?
O3W Zn1 N2 90.28(8) . 2_767 ?
O1W Zn1 N1 169.41(7) . . ?
O2W Zn1 N1 95.35(8) . . ?
O3W Zn1 N1 88.59(8) . . ?
N2 Zn1 N1 95.86(7) 2_767 . ?
O1W Zn1 O1 94.27(7) . . ?
O2W Zn1 O1 87.35(7) . . ?
O3W Zn1 O1 92.39(7) . . ?
N2 Zn1 O1 171.37(7) 2_767 . ?
N1 Zn1 O1 76.01(7) . . ?
Zn1 O1W H1WA 126.6(19) . . ?
Zn1 O1W H1WB 117.8(19) . . ?
H1WA O1W H1WB 107(2) . . ?
C2 O1 Zn1 117.45(14) . . ?
Zn1 O2W H2WA 117(2) . . ?
Zn1 O2W H2WB 117(2) . . ?
H2WA O2W H2WB 105(2) . . ?
Zn1 O3W H3WA 128(2) . . ?
Zn1 O3W H3WB 124(2) . . ?
H3WA O3W H3WB 108(2) . . ?
H4WB O4W H4WA 107(2) . . ?
N2 N1 C1 105.39(17) . . ?
N2 N1 Zn1 141.18(14) . . ?
C1 N1 Zn1 113.00(15) . . ?
N3 N2 N1 109.17(18) . . ?
N3 N2 Zn1 128.38(15) . 2_767 ?
N1 N2 Zn1 122.40(14) . 2_767 ?
N2 N3 N4 109.09(18) . . ?
C1 N4 N3 105.19(17) . . ?
N4 C1 N1 111.15(19) . . ?
N4 C1 C2 129.95(19) . . ?
N1 C1 C2 118.90(19) . . ?
O2 C2 O1 126.0(2) . . ?
O2 C2 C1 119.8(2) . . ?
O1 C2 C1 114.19(18) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O4W H4WB O2 0.843(10) 1.992(12) 2.809(3) 163(3) 2_656
O4W H4WA N3 0.838(10) 2.107(15) 2.879(3) 153(3) 2_767
O2W H2WA O4W 0.841(10) 1.895(12) 2.729(3) 171(3) 1_655
O2W H2WB O4W 0.843(10) 1.938(11) 2.775(3) 172(3) 2_657
O1W H1WB O2 0.844(10) 2.045(13) 2.867(3) 164(3) 1_455
O1W H1WA O1 0.844(10) 1.870(12) 2.705(3) 170(3) 2_656
O3W H3WA O2 0.834(10) 2.065(14) 2.861(2) 159(3) 2_766
O3W H3WB N4 0.840(10) 2.010(14) 2.806(3) 158(3) 1_455

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.060

# Attachment 'Complex_5.CIF'

## cif for 'Zn2(N4CCOO)2(2,2'-bpy)2(H2O)2.H2O'
data_22
_database_code_depnum_ccdc_archive 'CCDC 733078'
#=====================================================================

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
'Zn2(N4CCOO)2(2,2'-bpy)2(H2O)2.H2O'
;
_chemical_name_common            Zn2(N4CCOO)2(2,2'-bpy)2(H2O)2.H2O
_chemical_melting_point          'not measured'
_chemical_formula_moiety         Zn2(N4CCOO)2(2,2'-bpy)2(H2O)2.H2O
_chemical_formula_sum            'C24 H22 N12 O7 Zn2'
_chemical_formula_weight         721.28

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           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.396(3)
_cell_length_b                   11.094(3)
_cell_length_c                   13.567(4)
_cell_angle_alpha                83.399(9)
_cell_angle_beta                 81.828(7)
_cell_angle_gamma                74.782(9)
_cell_volume                     1346.3(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3465
_cell_measurement_theta_min      3.0437
_cell_measurement_theta_max      27.4797

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.779
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             732
_exptl_absorpt_coefficient_mu    1.853
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.4548
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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  'Rigaku Mercury CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10119
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_sigmaI/netI    0.0559
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.87
_diffrn_reflns_theta_max         25.35
_reflns_number_total             4881
_reflns_number_gt                3994
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Corp.,2002)'
_computing_cell_refinement       'CrystalClear (Rigaku Corp.,2002)'
_computing_data_reduction        'CrystalClear (Rigaku Corp.,2002)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² 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/[σ²(Fo²)+(0.0444P)²+0.0000P] where P=(Fo²+2Fc²)/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         4881
_refine_ls_number_parameters     426
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_ref         0.0886
_refine_ls_wR_factor_gt          0.0828
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001

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 0.146024(17) 0.075349(14) 0.190132(11) 0.01094(4) Uani 1 1 d . . .
Zn2 Zn -0.110232(17) 0.379640(14) 0.356101(11) 0.01031(4) Uani 1 1 d . . .
O1W O -0.02050(11) -0.02139(8) 0.22303(7) 0.0149(3) Uani 1 1 d D . .
H1WA H -0.0125(16) -0.0716(7) 0.2747(4) 0.022 Uiso 1 1 d D . .
H1WB H -0.0280(12) -0.0646(7) 0.1778(4) 0.022 Uiso 1 1 d D . .
O1 O 0.12057(11) 0.07649(8) 0.03417(7) 0.0141(3) Uani 1 1 d . . .
O2W O 0.06768(11) 0.46352(8) 0.34395(7) 0.0142(3) Uani 1 1 d D . .
H2WA H 0.0777(12) 0.5071(7) 0.3884(4) 0.021 Uiso 1 1 d D . .
H2WB H 0.0860(14) 0.5045(8) 0.2891(4) 0.021 Uiso 1 1 d D . .
O2 O 0.02132(12) 0.19279(9) -0.09650(7) 0.0185(3) Uani 1 1 d . . .
O3 O -0.10757(11) 0.37134(8) 0.51863(7) 0.0130(3) Uani 1 1 d . . .
O3W O 0.14594(12) 0.57409(9) 0.16598(8) 0.0214(3) Uani 1 1 d . . .
H3WB H 0.091(2) 0.6367(16) 0.1639(14) 0.049(6) Uiso 1 1 d . . .
H3WA H 0.151(2) 0.5517(15) 0.1047(13) 0.040(5) Uiso 1 1 d . . .
O4 O -0.04623(11) 0.23480(8) 0.64964(7) 0.0165(3) Uani 1 1 d . . .
N1 N -0.00418(13) 0.25512(10) 0.15786(8) 0.0119(3) Uani 1 1 d . . .
N2 N -0.08004(13) 0.36116(10) 0.19936(9) 0.0130(3) Uani 1 1 d . . .
N3 N -0.14477(13) 0.44311(10) 0.12995(9) 0.0153(3) Uani 1 1 d . . .
N4 N -0.11230(13) 0.39091(10) 0.04200(9) 0.0149(3) Uani 1 1 d . . .
N5 N 0.02942(12) 0.19690(10) 0.38941(8) 0.0103(3) Uani 1 1 d . . .
N6 N 0.12473(13) 0.09972(10) 0.34573(8) 0.0117(3) Uani 1 1 d . . .
N7 N 0.19382(14) 0.02031(11) 0.41501(9) 0.0168(3) Uani 1 1 d . . .
N8 N 0.14315(14) 0.06522(10) 0.50525(9) 0.0158(3) Uani 1 1 d . . .
N9 N -0.31285(13) 0.31905(10) 0.37022(8) 0.0125(3) Uani 1 1 d . . .
N10 N -0.27627(13) 0.55105(10) 0.35608(8) 0.0132(3) Uani 1 1 d . . .
N11 N 0.33107(13) -0.08156(10) 0.16918(9) 0.0140(3) Uani 1 1 d . . .
N12 N 0.33567(13) 0.15813(10) 0.15426(9) 0.0130(3) Uani 1 1 d . . .
C1 C -0.02679(15) 0.27628(12) 0.06186(10) 0.0108(4) Uani 1 1 d . . .
C2 C 0.04235(15) 0.17433(12) -0.00723(11) 0.0125(4) Uani 1 1 d . . .
C3 C 0.04406(15) 0.17211(12) 0.48606(10) 0.0104(3) Uani 1 1 d . . .
C4 C -0.04341(15) 0.26429(12) 0.55909(10) 0.0105(3) Uani 1 1 d . . .
C5 C -0.32337(17) 0.20077(13) 0.37182(11) 0.0169(4) Uani 1 1 d . . .
H5A H -0.2370 0.1363 0.3694 0.020 Uiso 1 1 calc R . .
C6 C -0.45911(17) 0.17131(14) 0.37699(12) 0.0225(4) Uani 1 1 d . . .
H6A H -0.4635 0.0884 0.3784 0.027 Uiso 1 1 calc R . .
C7 C -0.58731(17) 0.26680(14) 0.38007(11) 0.0227(4) Uani 1 1 d . . .
H7A H -0.6794 0.2492 0.3833 0.027 Uiso 1 1 calc R . .
C8 C -0.57698(16) 0.38913(14) 0.37832(11) 0.0199(4) Uani 1 1 d . . .
H8A H -0.6620 0.4550 0.3799 0.024 Uiso 1 1 calc R . .
C9 C -0.43808(16) 0.41205(13) 0.37412(10) 0.0128(4) Uani 1 1 d . . .
C10 C -0.41797(16) 0.54125(13) 0.37254(10) 0.0142(4) Uani 1 1 d . . .
C11 C -0.53559(17) 0.64602(13) 0.38550(10) 0.0175(4) Uani 1 1 d . . .
H11A H -0.6327 0.6378 0.3965 0.021 Uiso 1 1 calc R . .
C12 C -0.50742(18) 0.76313(14) 0.38196(11) 0.0216(4) Uani 1 1 d . . .
H12A H -0.5850 0.8341 0.3919 0.026 Uiso 1 1 calc R . .
C13 C -0.36197(18) 0.77247(14) 0.36345(11) 0.0219(4) Uani 1 1 d . . .
H13A H -0.3400 0.8500 0.3599 0.026 Uiso 1 1 calc R . .
C14 C -0.25010(17) 0.66470(13) 0.35033(11) 0.0172(4) Uani 1 1 d . . .
H14A H -0.1524 0.6713 0.3369 0.021 Uiso 1 1 calc R . .
C15 C 0.32092(17) -0.19983(13) 0.17398(10) 0.0160(4) Uani 1 1 d . . .
H15A H 0.2286 -0.2165 0.1937 0.019 Uiso 1 1 calc R . .
C16 C 0.44135(18) -0.29875(14) 0.15094(12) 0.0224(4) Uani 1 1 d . . .
H16A H 0.4299 -0.3799 0.1541 0.027 Uiso 1 1 calc R . .
C17 C 0.57891(18) -0.27489(14) 0.12312(11) 0.0222(5) Uani 1 1 d . . .
H17A H 0.6621 -0.3398 0.1079 0.027 Uiso 1 1 calc R . .
C18 C 0.59091(17) -0.15159(13) 0.11817(11) 0.0195(4) Uani 1 1 d . . .
H18A H 0.6826 -0.1332 0.1002 0.023 Uiso 1 1 calc R . .
C19 C 0.46499(16) -0.05712(13) 0.14033(10) 0.0134(4) Uani 1 1 d . . .
C20 C 0.46813(16) 0.07680(13) 0.13375(10) 0.0138(4) Uani 1 1 d . . .
C21 C 0.59734(18) 0.11733(14) 0.10633(12) 0.0237(4) Uani 1 1 d . . .
H21A H 0.6878 0.0600 0.0916 0.028 Uiso 1 1 calc R . .
C22 C 0.58945(18) 0.24296(14) 0.10131(13) 0.0287(5) Uani 1 1 d . . .
H22B H 0.6749 0.2717 0.0841 0.034 Uiso 1 1 calc R . .
C23 C 0.45395(18) 0.32628(14) 0.12194(12) 0.0256(5) Uani 1 1 d . . .
H23A H 0.4464 0.4119 0.1182 0.031 Uiso 1 1 calc R . .
C24 C 0.32901(17) 0.28030(13) 0.14842(11) 0.0189(4) Uani 1 1 d . . .
H24A H 0.2374 0.3365 0.1626 0.023 Uiso 1 1 calc R . .


_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 O1W 2.0909(11) . ?
Zn1 N11 2.1256(11) . ?
Zn1 N6 2.1335(13) . ?
Zn1 N1 2.1583(11) . ?
Zn1 O1 2.1612(12) . ?
Zn1 N12 2.1829(14) . ?
Zn2 O2W 2.0954(11) . ?
Zn2 N10 2.1196(11) . ?
Zn2 N2 2.1314(13) . ?
Zn2 N5 2.1442(11) . ?
Zn2 N9 2.1567(14) . ?
Zn2 O3 2.1998(12) . ?
O1W H1WA 0.843(6) . ?
O1W H1WB 0.842(7) . ?
O1 C2 1.2618(15) . ?
O2W H2WA 0.845(7) . ?
O2W H2WB 0.846(6) . ?
O2 C2 1.2399(18) . ?
O3 C4 1.2820(15) . ?
O3W H3WB 0.748(16) . ?
O3W H3WA 0.885(18) . ?
O4 C4 1.2328(17) . ?
N1 C1 1.3338(18) . ?
N1 N2 1.3442(15) . ?
N2 N3 1.3262(16) . ?
N3 N4 1.3471(17) . ?
N4 C1 1.3348(16) . ?
N5 C3 1.3274(18) . ?
N5 N6 1.3434(15) . ?
N6 N7 1.3281(16) . ?
N7 N8 1.3504(17) . ?
N8 C3 1.3263(16) . ?
N9 C5 1.3391(19) . ?
N9 C9 1.3451(17) . ?
N10 C14 1.3383(19) . ?
N10 C10 1.349(2) . ?
N11 C15 1.3339(19) . ?
N11 C19 1.351(2) . ?
N12 C24 1.3339(18) . ?
N12 C20 1.3454(17) . ?
C1 C2 1.5049(19) . ?
C3 C4 1.5044(18) . ?
C5 C6 1.388(2) . ?
C5 H5A 0.9300 . ?
C6 C7 1.379(2) . ?
C6 H6A 0.9300 . ?
C7 C8 1.383(2) . ?
C7 H7A 0.9300 . ?
C8 C9 1.386(2) . ?
C8 H8A 0.9300 . ?
C9 C10 1.492(2) . ?
C10 C11 1.3859(19) . ?
C11 C12 1.387(2) . ?
C11 H11A 0.9300 . ?
C12 C13 1.383(2) . ?
C12 H12A 0.9300 . ?
C13 C14 1.379(2) . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C15 C16 1.382(2) . ?
C15 H15A 0.9300 . ?
C16 C17 1.379(2) . ?
C16 H16A 0.9300 . ?
C17 C18 1.395(2) . ?
C17 H17A 0.9300 . ?
C18 C19 1.3816(19) . ?
C18 H18A 0.9300 . ?
C19 C20 1.486(2) . ?
C20 C21 1.391(2) . ?
C21 C22 1.370(2) . ?
C21 H21A 0.9300 . ?
C22 C23 1.376(2) . ?
C22 H22B 0.9300 . ?
C23 C24 1.386(2) . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9300 . ?

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
O1W Zn1 N11 98.21(5) . . ?
O1W Zn1 N6 87.66(4) . . ?
N11 Zn1 N6 104.10(4) . . ?
O1W Zn1 N1 94.90(5) . . ?
N11 Zn1 N1 158.71(4) . . ?
N6 Zn1 N1 93.09(4) . . ?
O1W Zn1 O1 87.52(4) . . ?
N11 Zn1 O1 87.65(4) . . ?
N6 Zn1 O1 167.83(4) . . ?
N1 Zn1 O1 76.20(4) . . ?
O1W Zn1 N12 174.27(4) . . ?
N11 Zn1 N12 76.06(5) . . ?
N6 Zn1 N12 93.71(5) . . ?
N1 Zn1 N12 90.59(5) . . ?
O1 Zn1 N12 92.18(4) . . ?
O2W Zn2 N10 94.97(5) . . ?
O2W Zn2 N2 91.57(4) . . ?
N10 Zn2 N2 97.63(4) . . ?
O2W Zn2 N5 92.21(4) . . ?
N10 Zn2 N5 166.47(4) . . ?
N2 Zn2 N5 93.62(4) . . ?
O2W Zn2 N9 172.10(4) . . ?
N10 Zn2 N9 77.16(5) . . ?
N2 Zn2 N9 90.18(5) . . ?
N5 Zn2 N9 95.37(5) . . ?
O2W Zn2 O3 86.03(4) . . ?
N10 Zn2 O3 92.11(4) . . ?
N2 Zn2 O3 170.14(4) . . ?
N5 Zn2 O3 76.95(4) . . ?
N9 Zn2 O3 93.51(4) . . ?
Zn1 O1W H1WA 114.6(10) . . ?
Zn1 O1W H1WB 115.2(7) . . ?
H1WA O1W H1WB 104.8(8) . . ?
C2 O1 Zn1 118.06(9) . . ?
Zn2 O2W H2WA 122.0(7) . . ?
Zn2 O2W H2WB 117.0(9) . . ?
H2WA O2W H2WB 105.0(8) . . ?
C4 O3 Zn2 115.11(8) . . ?
H3WB O3W H3WA 102.0(17) . . ?
C1 N1 N2 104.90(10) . . ?
C1 N1 Zn1 112.55(8) . . ?
N2 N1 Zn1 142.38(9) . . ?
N3 N2 N1 109.44(11) . . ?
N3 N2 Zn2 126.71(8) . . ?
N1 N2 Zn2 123.40(8) . . ?
N2 N3 N4 108.85(10) . . ?
C1 N4 N3 105.09(11) . . ?
C3 N5 N6 104.60(10) . . ?
C3 N5 Zn2 112.65(8) . . ?
N6 N5 Zn2 142.14(9) . . ?
N7 N6 N5 109.37(11) . . ?
N7 N6 Zn1 126.66(8) . . ?
N5 N6 Zn1 123.84(8) . . ?
N6 N7 N8 108.76(10) . . ?
C3 N8 N7 104.65(11) . . ?
C5 N9 C9 118.79(13) . . ?
C5 N9 Zn2 126.27(9) . . ?
C9 N9 Zn2 114.89(10) . . ?
C14 N10 C10 118.94(11) . . ?
C14 N10 Zn2 124.84(10) . . ?
C10 N10 Zn2 115.91(9) . . ?
C15 N11 C19 118.62(12) . . ?
C15 N11 Zn1 124.22(10) . . ?
C19 N11 Zn1 116.87(9) . . ?
C24 N12 C20 118.92(13) . . ?
C24 N12 Zn1 125.49(10) . . ?
C20 N12 Zn1 115.56(10) . . ?
N1 C1 N4 111.72(12) . . ?
N1 C1 C2 118.98(11) . . ?
N4 C1 C2 129.30(12) . . ?
O2 C2 O1 126.46(12) . . ?
O2 C2 C1 119.49(11) . . ?
O1 C2 C1 114.03(12) . . ?
N8 C3 N5 112.62(11) . . ?
N8 C3 C4 127.62(12) . . ?
N5 C3 C4 119.72(11) . . ?
O4 C4 O3 125.52(12) . . ?
O4 C4 C3 120.02(11) . . ?
O3 C4 C3 114.44(12) . . ?
N9 C5 C6 122.11(13) . . ?
N9 C5 H5A 118.9 . . ?
C6 C5 H5A 118.9 . . ?
C7 C6 C5 119.04(15) . . ?
C7 C6 H6A 120.5 . . ?
C5 C6 H6A 120.5 . . ?
C6 C7 C8 119.05(15) . . ?
C6 C7 H7A 120.5 . . ?
C8 C7 H7A 120.5 . . ?
C7 C8 C9 119.02(13) . . ?
C7 C8 H8A 120.5 . . ?
C9 C8 H8A 120.5 . . ?
N9 C9 C8 121.98(14) . . ?
N9 C9 C10 115.86(13) . . ?
C8 C9 C10 122.16(12) . . ?
N10 C10 C11 121.21(14) . . ?
N10 C10 C9 115.66(11) . . ?
C11 C10 C9 123.12(14) . . ?
C10 C11 C12 119.52(15) . . ?
C10 C11 H11A 120.2 . . ?
C12 C11 H11A 120.2 . . ?
C13 C12 C11 118.84(13) . . ?
C13 C12 H12A 120.6 . . ?
C11 C12 H12A 120.6 . . ?
C14 C13 C12 118.75(15) . . ?
C14 C13 H13A 120.6 . . ?
C12 C13 H13A 120.6 . . ?
N10 C14 C13 122.71(15) . . ?
N10 C14 H14A 118.6 . . ?
C13 C14 H14A 118.6 . . ?
N11 C15 C16 122.98(15) . . ?
N11 C15 H15A 118.5 . . ?
C16 C15 H15A 118.5 . . ?
C17 C16 C15 118.75(15) . . ?
C17 C16 H16A 120.6 . . ?
C15 C16 H16A 120.6 . . ?
C16 C17 C18 118.76(13) . . ?
C16 C17 H17A 120.6 . . ?
C18 C17 H17A 120.6 . . ?
C19 C18 C17 119.24(15) . . ?
C19 C18 H18A 120.4 . . ?
C17 C18 H18A 120.4 . . ?
N11 C19 C18 121.63(13) . . ?
N11 C19 C20 116.02(11) . . ?
C18 C19 C20 122.36(14) . . ?
N12 C20 C21 121.53(13) . . ?
N12 C20 C19 115.34(13) . . ?
C21 C20 C19 123.11(12) . . ?
C22 C21 C20 119.09(14) . . ?
C22 C21 H21A 120.5 . . ?
C20 C21 H21A 120.5 . . ?
C21 C22 C23 119.43(16) . . ?
C21 C22 H22B 120.3 . . ?
C23 C22 H22B 120.3 . . ?
C22 C23 C24 118.82(14) . . ?
C22 C23 H23A 120.6 . . ?
C24 C23 H23A 120.6 . . ?
N12 C24 C23 122.20(13) . . ?
N12 C24 H24A 118.9 . . ?
C23 C24 H24A 118.9 . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.088

# Attachment 'Polymer_11.CIF'

## cif for '[Zn(N4CCH2COO)(H2O)]n'

data_86
_database_code_depnum_ccdc_archive 'CCDC 733079'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
'[Zn(N4CCH2COO)(H2O)]n'
;
_chemical_name_common            (Zn(N4CCH2COO)(H2O))n
_chemical_melting_point          'not measured'
_chemical_formula_moiety         '[Zn(N4CCH2COO)(H2O)]n'
_chemical_formula_sum            'C3 H4 N4 O3 Zn'
_chemical_formula_weight         209.47

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           tetragonal
_symmetry_space_group_name_H-M   P4(2)/n

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

_cell_length_a                   12.7076(15)
_cell_length_b                   12.7076(15)
_cell_length_c                   7.7157(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1246.0(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1138
_cell_measurement_theta_min      3.09
_cell_measurement_theta_max      25.33

_exptl_crystal_description       colorless
_exptl_crystal_colour            block
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    2.233
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             832
_exptl_absorpt_coefficient_mu    3.899
_exptl_absorpt_correction_type   Psi-scan
_exptl_absorpt_correction_T_min  0.6697
_exptl_absorpt_correction_T_max  0.9997
_exptl_absorpt_process_details   'Psi (Rigaku WinAFC)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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  'Rigaku AFC7R'
_diffrn_measurement_method       ω-2θ
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         3
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            1313
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.09
_diffrn_reflns_theta_max         25.33
_reflns_number_total             1138
_reflns_number_gt                954
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       WinAFC
_computing_cell_refinement       WinAFC
_computing_data_reduction        'CrystalStructure Version 3.10'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger. DFIX was applied to restrain the
bond distances of O1W-H1WA and O1W-H1WB, and the H1WA...H1WB separation.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0624P)²+0.3303P] where P=(Fo²+2Fc²)/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     SHELXL
_refine_ls_extinction_coef       0.0196(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1138
_refine_ls_number_parameters     107
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0328
_refine_ls_wR_factor_ref         0.0917
_refine_ls_wR_factor_gt          0.0849
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.047
_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 0.50618(2) 0.71232(2) 0.12807(3) 0.01571(8) Uani 1 1 d . . .
O1 O 0.68488(13) 0.58788(13) 0.2090(2) 0.0199(4) Uani 1 1 d . . .
O1W O 0.42557(15) 0.59452(16) -0.0189(2) 0.0345(5) Uani 1 1 d D . .
H1WA H 0.4151(17) 0.603(2) -0.1267(10) 0.052 Uiso 1 1 d D . .
H1WB H 0.3650(7) 0.589(3) 0.025(2) 0.052 Uiso 1 1 d D . .
O2 O 0.63052(13) 0.67769(14) -0.0183(2) 0.0237(4) Uani 1 1 d . . .
C1 C 0.83885(18) 0.47952(18) -0.0079(3) 0.0163(5) Uani 1 1 d . . .
C2 C 0.7858(2) 0.57926(19) -0.0578(3) 0.0216(6) Uani 1 1 d . . .
H2A H 0.7599 0.5714 -0.1754 0.026 Uiso 1 1 calc R . .
H2B H 0.8384 0.6346 -0.0593 0.026 Uiso 1 1 calc R . .
C3 C 0.69487(18) 0.61598(17) 0.0546(3) 0.0162(5) Uani 1 1 d . . .
N4 N 0.88550(17) 0.41612(16) -0.1201(2) 0.0205(5) Uani 1 1 d . . .
N3 N 0.92564(16) 0.33759(16) -0.0223(3) 0.0211(5) Uani 1 1 d . . .
N2 N 0.90564(17) 0.35179(16) 0.1418(2) 0.0219(5) Uani 1 1 d . . .
N1 N 0.85033(16) 0.44239(15) 0.1543(2) 0.0175(5) Uani 1 1 d . . .


_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 O2 1.9913(17) . ?
Zn1 N1 2.027(2) 7_576 ?
Zn1 N3 2.061(2) 6_565 ?
Zn1 O1 2.0894(16) 7_576 ?
Zn1 O1W 2.1391(19) . ?
O1 C3 1.250(3) . ?
O1 Zn1 2.0893(16) 8_756 ?
O1W H1WA 0.850(8) . ?
O1W H1WB 0.844(8) . ?
O2 C3 1.265(3) . ?
C1 N4 1.323(3) . ?
C1 N1 1.345(3) . ?
C1 C2 1.486(3) . ?
C2 C3 1.518(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
N4 N3 1.351(3) . ?
N3 N2 1.304(3) . ?
N3 Zn1 2.061(2) 6_655 ?
N2 N1 1.352(3) . ?
N1 Zn1 2.027(2) 8_756 ?

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
O2 Zn1 N1 134.44(8) . 7_576 ?
O2 Zn1 N3 109.89(8) . 6_565 ?
N1 Zn1 N3 115.63(8) 7_576 6_565 ?
O2 Zn1 O1 94.88(7) . 7_576 ?
N1 Zn1 O1 86.89(7) 7_576 7_576 ?
N3 Zn1 O1 90.12(7) 6_565 7_576 ?
O2 Zn1 O1W 85.69(7) . . ?
N1 Zn1 O1W 88.44(8) 7_576 . ?
N3 Zn1 O1W 95.33(8) 6_565 . ?
O1 Zn1 O1W 173.98(7) 7_576 . ?
C3 O1 Zn1 130.68(15) . 8_756 ?
Zn1 O1W H1WA 120(2) . . ?
Zn1 O1W H1WB 106.5(18) . . ?
H1WA O1W H1WB 104.9(16) . . ?
C3 O2 Zn1 113.45(15) . . ?
N4 C1 N1 110.3(2) . . ?
N4 C1 C2 123.6(2) . . ?
N1 C1 C2 126.1(2) . . ?
C1 C2 C3 117.36(19) . . ?
C1 C2 H2A 108.0 . . ?
C3 C2 H2A 108.0 . . ?
C1 C2 H2B 108.0 . . ?
C3 C2 H2B 108.0 . . ?
H2A C2 H2B 107.2 . . ?
O1 C3 O2 122.3(2) . . ?
O1 C3 C2 122.3(2) . . ?
O2 C3 C2 115.4(2) . . ?
C1 N4 N3 104.69(18) . . ?
N2 N3 N4 111.50(19) . . ?
N2 N3 Zn1 126.02(16) . 6_655 ?
N4 N3 Zn1 122.48(15) . 6_655 ?
N3 N2 N1 106.75(18) . . ?
C1 N1 N2 106.78(18) . . ?
C1 N1 Zn1 125.98(16) . 8_756 ?
N2 N1 Zn1 127.12(15) . 8_756 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.33
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.907
_refine_diff_density_rms         0.107

# Attachment 'Polymer_2.CIF'

## cif for '[Zn3(N4CCH2COO)2CL2(H2O)2(2,2'-bpy)2]n'
data_43
_database_code_depnum_ccdc_archive 'CCDC 733080'
#=====================================================================

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
'[Zn3(N4CCH2COO)2CL2(H2O)2(2,2'-bpy)2]n'
;
_chemical_name_common            "[Zn3(N4CCH2COO)2CL2(H2O)2(2,2'-bpy)2]n"
_chemical_melting_point          'not measured'
_chemical_formula_moiety         "[Zn3(N4CCH2COO)2CL2(H2O)2(2,2'-bpy)2]n"
_chemical_formula_sum            'C26 H24 Cl2 N12 O6 Zn3'
_chemical_formula_weight         867.58

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'
Cl Cl 0.1484 0.1585 '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   Fdd2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   22.118(3)
_cell_length_b                   44.164(7)
_cell_length_c                   6.6646(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6510.1(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3360
_cell_measurement_theta_min      3.2255
_cell_measurement_theta_max      27.4758

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3488
_exptl_absorpt_coefficient_mu    2.418
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8086
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'Sphere (Rigaku CrystalClear)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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  'Rigaku Mercury CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11904
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_av_sigmaI/netI    0.0949
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -56
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.23
_diffrn_reflns_theta_max         27.48
_reflns_number_total             3596
_reflns_number_gt                2413
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Corp., 2002)'
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2002)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2002)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² 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/[σ²(Fo²)+(0.0650P)²+0.0000P] where P=(Fo²+2Fc²)/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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.053(9)
_refine_ls_number_reflns         3596
_refine_ls_number_parameters     229
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0542
_refine_ls_wR_factor_ref         0.1375
_refine_ls_wR_factor_gt          0.1232
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.009
_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 0.2500 0.2500 0.40850(5) 0.04304(10) Uani 1 2 d S . .
Zn2 Zn 0.054103(9) 0.208252(5) 0.99003(4) 0.03313(5) Uani 1 1 d . . .
Cl1 Cl 0.19362(3) 0.282104(16) 0.21860(13) 0.0756(2) Uani 1 1 d . . .
O1W O 0.08340(5) 0.23447(3) 1.2356(2) 0.0442(4) Uani 1 1 d D . .
H1WA H 0.11640(16) 0.24422(12) 1.2442(19) 0.066 Uiso 1 1 d D . .
H1WB H 0.0856(5) 0.22155(10) 1.3301(7) 0.066 Uiso 1 1 d D . .
O1 O 0.02767(6) 0.24639(3) 0.8081(2) 0.0372(4) Uani 1 1 d . . .
O2 O 0.03456(6) 0.28726(3) 0.6183(2) 0.0380(4) Uani 1 1 d . . .
N5 N 0.07298(8) 0.16571(4) 1.1307(3) 0.0457(5) Uani 1 1 d . . .
N6 N 0.01119(8) 0.17624(3) 0.7943(3) 0.0408(5) Uani 1 1 d . . .
N1 N 0.13462(7) 0.21135(4) 0.8289(3) 0.0393(5) Uani 1 1 d . . .
N2 N 0.17113(8) 0.18728(4) 0.7770(3) 0.0544(6) Uani 1 1 d . . .
N3 N 0.20868(8) 0.19635(4) 0.6400(3) 0.0551(6) Uani 1 1 d . . .
N4 N 0.19834(6) 0.22606(4) 0.5972(3) 0.0383(5) Uani 1 1 d . . .
C1 C 0.10235(13) 0.16301(6) 1.3004(4) 0.0861(10) Uani 1 1 d . . .
H1A H 0.1180 0.1805 1.3587 0.103 Uiso 1 1 calc R . .
C2 C 0.11168(19) 0.13551(8) 1.3993(7) 0.1244(11) Uani 1 1 d U . .
H2A H 0.1302 0.1341 1.5242 0.149 Uiso 1 1 calc R . .
C3 C 0.09009(18) 0.10958(9) 1.2908(7) 0.1318(12) Uani 1 1 d U . .
H3A H 0.0988 0.0903 1.3393 0.158 Uiso 1 1 calc R . .
C4 C 0.05750(13) 0.11232(6) 1.1207(5) 0.0806(9) Uani 1 1 d U . .
H4A H 0.0411 0.0955 1.0571 0.097 Uiso 1 1 calc R . .
C5 C 0.04943(9) 0.14163(4) 1.0438(3) 0.0428(6) Uani 1 1 d . . .
C6 C 0.01494(10) 0.14753(5) 0.8577(3) 0.0456(7) Uani 1 1 d . . .
C7 C -0.01244(15) 0.12460(7) 0.7450(6) 0.0942(9) Uani 1 1 d U . .
H7A H -0.0075 0.1044 0.7798 0.113 Uiso 1 1 calc R . .
C8 C -0.04527(18) 0.13224(9) 0.5891(7) 0.1348(12) Uani 1 1 d U . .
H8A H -0.0685 0.1175 0.5260 0.162 Uiso 1 1 calc R . .
C9 C -0.04658(17) 0.16216(7) 0.5140(6) 0.1078(10) Uani 1 1 d U . .
H9A H -0.0657 0.1672 0.3943 0.129 Uiso 1 1 calc R . .
C10 C -0.01792(12) 0.18295(6) 0.6288(4) 0.0688(8) Uani 1 1 d . . .
H10A H -0.0189 0.2031 0.5881 0.083 Uiso 1 1 calc R . .
C11 C 0.15328(7) 0.23451(4) 0.7184(3) 0.0319(5) Uani 1 1 d . . .
C12 C 0.12642(8) 0.26511(4) 0.7221(3) 0.0355(5) Uani 1 1 d . . .
H12A H 0.1417 0.2763 0.6077 0.043 Uiso 1 1 calc R . .
H12B H 0.1403 0.2754 0.8422 0.043 Uiso 1 1 calc R . .
C13 C 0.05730(7) 0.26639(4) 0.7180(3) 0.0309(5) Uani 1 1 d . . .


_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 N4 2.0015(17) 14 ?
Zn1 N4 2.0015(17) . ?
Zn1 Cl1 2.2731(8) 14 ?
Zn1 Cl1 2.2731(8) . ?
Zn2 N1 2.0842(17) . ?
Zn2 O1W 2.1069(15) . ?
Zn2 N5 2.1411(18) . ?
Zn2 N6 2.1452(16) . ?
Zn2 O2 2.1484(14) 6 ?
Zn2 O1 2.1561(13) . ?
O1W H1WA 0.849(4) . ?
O1W H1WB 0.851(4) . ?
O1 C13 1.253(2) . ?
O2 C13 1.243(2) . ?
O2 Zn2 2.1484(13) 6_554 ?
N5 C1 1.309(3) . ?
N5 C5 1.318(3) . ?
N6 C10 1.311(3) . ?
N6 C6 1.339(3) . ?
N1 C11 1.326(2) . ?
N1 N2 1.379(2) . ?
N2 N3 1.298(3) . ?
N3 N4 1.362(3) . ?
N4 C11 1.336(2) . ?
C1 C2 1.397(5) . ?
C1 H1A 0.9300 . ?
C2 C3 1.436(6) . ?
C2 H2A 0.9300 . ?
C3 C4 1.349(6) . ?
C3 H3A 0.9300 . ?
C4 C5 1.404(3) . ?
C4 H4A 0.9300 . ?
C5 C6 1.479(3) . ?
C6 C7 1.399(4) . ?
C7 C8 1.311(6) . ?
C7 H7A 0.9300 . ?
C8 C9 1.413(5) . ?
C8 H8A 0.9300 . ?
C9 C10 1.353(4) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C12 1.476(3) . ?
C12 C13 1.530(2) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?

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
N4 Zn1 N4 102.12(10) 14 . ?
N4 Zn1 Cl1 111.48(5) 14 14 ?
N4 Zn1 Cl1 109.49(5) . 14 ?
N4 Zn1 Cl1 109.49(5) 14 . ?
N4 Zn1 Cl1 111.48(5) . . ?
Cl1 Zn1 Cl1 112.33(4) 14 . ?
N1 Zn2 O1W 95.82(6) . . ?
N1 Zn2 N5 96.70(7) . . ?
O1W Zn2 N5 94.71(6) . . ?
N1 Zn2 N6 96.19(7) . . ?
O1W Zn2 N6 166.10(6) . . ?
N5 Zn2 N6 76.95(7) . . ?
N1 Zn2 O2 168.22(6) . 6 ?
O1W Zn2 O2 85.47(5) . 6 ?
N5 Zn2 O2 94.86(6) . 6 ?
N6 Zn2 O2 84.20(6) . 6 ?
N1 Zn2 O1 83.72(6) . . ?
O1W Zn2 O1 95.21(5) . . ?
N5 Zn2 O1 169.97(6) . . ?
N6 Zn2 O1 93.03(6) . . ?
O2 Zn2 O1 84.50(5) 6 . ?
Zn2 O1W H1WA 126.5(8) . . ?
Zn2 O1W H1WB 102.9(4) . . ?
H1WA O1W H1WB 104.0(10) . . ?
C13 O1 Zn2 132.71(12) . . ?
C13 O2 Zn2 130.60(11) . 6_554 ?
C1 N5 C5 120.14(19) . . ?
C1 N5 Zn2 123.70(15) . . ?
C5 N5 Zn2 116.00(15) . . ?
C10 N6 C6 120.67(19) . . ?
C10 N6 Zn2 125.44(14) . . ?
C6 N6 Zn2 113.88(14) . . ?
C11 N1 N2 105.85(16) . . ?
C11 N1 Zn2 127.05(12) . . ?
N2 N1 Zn2 125.39(12) . . ?
N3 N2 N1 108.26(16) . . ?
N2 N3 N4 109.69(17) . . ?
C11 N4 N3 105.54(16) . . ?
C11 N4 Zn1 131.17(14) . . ?
N3 N4 Zn1 122.99(13) . . ?
N5 C1 C2 124.0(3) . . ?
N5 C1 H1A 118.0 . . ?
C2 C1 H1A 118.0 . . ?
C1 C2 C3 114.0(4) . . ?
C1 C2 H2A 123.0 . . ?
C3 C2 H2A 123.0 . . ?
C4 C3 C2 122.0(4) . . ?
C4 C3 H3A 119.0 . . ?
C2 C3 H3A 119.0 . . ?
C3 C4 C5 117.2(3) . . ?
C3 C4 H4A 121.4 . . ?
C5 C4 H4A 121.4 . . ?
N5 C5 C4 122.2(2) . . ?
N5 C5 C6 115.48(18) . . ?
C4 C5 C6 122.3(2) . . ?
N6 C6 C7 119.3(2) . . ?
N6 C6 C5 117.60(18) . . ?
C7 C6 C5 123.1(2) . . ?
C8 C7 C6 118.6(3) . . ?
C8 C7 H7A 120.7 . . ?
C6 C7 H7A 120.7 . . ?
C7 C8 C9 122.2(4) . . ?
C7 C8 H8A 118.9 . . ?
C9 C8 H8A 118.9 . . ?
C10 C9 C8 115.1(4) . . ?
C10 C9 H9A 122.4 . . ?
C8 C9 H9A 122.4 . . ?
N6 C10 C9 123.5(3) . . ?
N6 C10 H10A 118.2 . . ?
C9 C10 H10A 118.2 . . ?
N1 C11 N4 110.63(16) . . ?
N1 C11 C12 124.87(17) . . ?
N4 C11 C12 124.46(18) . . ?
C11 C12 C13 115.82(15) . . ?
C11 C12 H12A 108.3 . . ?
C13 C12 H12A 108.3 . . ?
C11 C12 H12B 108.3 . . ?
C13 C12 H12B 108.3 . . ?
H12A C12 H12B 107.4 . . ?
O2 C13 O1 124.57(16) . . ?
O2 C13 C12 116.20(16) . . ?
O1 C13 C12 119.20(16) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.846
_refine_diff_density_min         -0.676
_refine_diff_density_rms         0.114

# Attachment 'Polymer_3.CIF'

## cif for '[Zn2(N4CCH2COO)2(4,4'-bpy)]n'
data_14
_database_code_depnum_ccdc_archive 'CCDC 733081'
#=====================================================================

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
'[Zn2(N4CCH2COO)2(4,4'-bpy)]n'
;
_chemical_name_common            "[Zn2(N4CCH2COO)2(4,4'-bpy)]n"
_chemical_melting_point          'not measured'
_chemical_formula_moiety         "[Zn2(N4CCH2COO)2(4,4'-bpy)]n"
_chemical_formula_sum            'C16 H12 N10 O4 Zn2'
_chemical_formula_weight         539.10

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           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   13.515(3)
_cell_length_b                   6.7465(13)
_cell_length_c                   10.667(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.33(3)
_cell_angle_gamma                90.00
_cell_volume                     972.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      3.0132
_cell_measurement_theta_max      27.4835

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.841
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             540
_exptl_absorpt_coefficient_mu    2.517
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5962
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'Sphere (Rigaku CrystalClear)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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  'Rigaku Mercury CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6394
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_sigmaI/netI    0.0521
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.38
_diffrn_reflns_theta_max         25.35
_reflns_number_total             1759
_reflns_number_gt                1452
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Corp., 2002)'
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2002)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2002)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² 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/[σ²(Fo²)+(0.0452P)²+1.4789P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1759
_refine_ls_number_parameters     145
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0435
_refine_ls_wR_factor_ref         0.1068
_refine_ls_wR_factor_gt          0.1026
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.191
_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 0.82705(2) 0.02630(4) 0.53945(2) 0.02489(7) Uani 1 1 d . . .
O1 O 0.96601(13) 0.1991(3) 0.52730(15) 0.0326(5) Uani 1 1 d . . .
O2 O 1.09345(12) 0.2011(3) 0.39897(17) 0.0359(5) Uani 1 1 d . . .
N1 N 0.79692(15) 0.1435(3) 0.36694(18) 0.0277(6) Uani 1 1 d . . .
N2 N 0.70911(15) 0.1077(4) 0.30419(19) 0.0327(6) Uani 1 1 d . . .
N3 N 0.70799(15) 0.2107(3) 0.20063(18) 0.0327(6) Uani 1 1 d . . .
N4 N 0.79408(14) 0.3144(3) 0.19440(17) 0.0265(5) Uani 1 1 d . . .
N5 N 0.69955(15) -0.1625(3) 0.53018(19) 0.0296(6) Uani 1 1 d . . .
C1 C 0.84744(17) 0.2700(4) 0.2978(2) 0.0239(6) Uani 1 1 d . . .
C2 C 0.94719(17) 0.3544(4) 0.3272(2) 0.0292(7) Uani 1 1 d . . .
H2A H 0.9392 0.4902 0.3552 0.035 Uiso 1 1 calc R . .
H2B H 0.9848 0.3575 0.2509 0.035 Uiso 1 1 calc R . .
C3 C 1.00604(17) 0.2418(4) 0.4263(2) 0.0258(6) Uani 1 1 d . . .
C4 C 0.6187(3) -0.1384(6) 0.5890(4) 0.0924(12) Uani 1 1 d U . .
H4A H 0.6141 -0.0299 0.6424 0.111 Uiso 1 1 calc R . .
C5 C 0.5377(3) -0.2638(7) 0.5779(5) 0.1008(13) Uani 1 1 d U . .
H5A H 0.4802 -0.2342 0.6203 0.121 Uiso 1 1 calc R . .
C6 C 0.54150(19) -0.4293(4) 0.5059(2) 0.0328(7) Uani 1 1 d . . .
C7 C 0.6267(2) -0.4559(5) 0.4468(3) 0.0587(10) Uani 1 1 d . . .
H7A H 0.6348 -0.5655 0.3953 0.070 Uiso 1 1 calc R . .
C8 C 0.7031(2) -0.3203(5) 0.4624(4) 0.0731(11) Uani 1 1 d . . .
H8A H 0.7614 -0.3452 0.4206 0.088 Uiso 1 1 calc R . .


_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 O2 1.9766(18) 3_756 ?
Zn1 N4 2.030(2) 4_566 ?
Zn1 N1 2.035(2) . ?
Zn1 N5 2.143(2) . ?
Zn1 O1 2.2167(18) . ?
O1 C3 1.251(3) . ?
O2 C3 1.254(3) . ?
O2 Zn1 1.9766(18) 3_756 ?
N1 C1 1.327(3) . ?
N1 N2 1.371(3) . ?
N2 N3 1.305(3) . ?
N3 N4 1.361(3) . ?
N4 C1 1.337(3) . ?
N4 Zn1 2.030(2) 4_565 ?
N5 C4 1.284(4) . ?
N5 C8 1.289(4) . ?
C1 C2 1.490(3) . ?
C2 C3 1.512(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C4 C5 1.386(6) . ?
C4 H4A 0.9300 . ?
C5 C6 1.357(5) . ?
C5 H5A 0.9300 . ?
C6 C7 1.337(4) . ?
C6 C6 1.476(5) 3_646 ?
C7 C8 1.386(5) . ?
C7 H7A 0.9300 . ?
C8 H8A 0.9300 . ?

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
O2 Zn1 N4 105.56(8) 3_756 4_566 ?
O2 Zn1 N1 134.26(8) 3_756 . ?
N4 Zn1 N1 119.17(8) 4_566 . ?
O2 Zn1 N5 89.10(8) 3_756 . ?
N4 Zn1 N5 99.26(8) 4_566 . ?
N1 Zn1 N5 92.61(8) . . ?
O2 Zn1 O1 88.44(7) 3_756 . ?
N4 Zn1 O1 88.36(8) 4_566 . ?
N1 Zn1 O1 83.96(8) . . ?
N5 Zn1 O1 172.37(7) . . ?
C3 O1 Zn1 123.75(15) . . ?
C3 O2 Zn1 126.93(17) . 3_756 ?
C1 N1 N2 107.02(19) . . ?
C1 N1 Zn1 131.12(16) . . ?
N2 N1 Zn1 121.73(16) . . ?
N3 N2 N1 108.2(2) . . ?
N2 N3 N4 108.79(18) . . ?
C1 N4 N3 106.86(19) . . ?
C1 N4 Zn1 131.73(16) . 4_565 ?
N3 N4 Zn1 121.07(14) . 4_565 ?
C4 N5 C8 115.0(3) . . ?
C4 N5 Zn1 126.5(2) . . ?
C8 N5 Zn1 118.48(19) . . ?
N1 C1 N4 109.1(2) . . ?
N1 C1 C2 127.1(2) . . ?
N4 C1 C2 123.8(2) . . ?
C1 C2 C3 114.5(2) . . ?
C1 C2 H2A 108.6 . . ?
C3 C2 H2A 108.6 . . ?
C1 C2 H2B 108.6 . . ?
C3 C2 H2B 108.6 . . ?
H2A C2 H2B 107.6 . . ?
O1 C3 O2 125.3(2) . . ?
O1 C3 C2 119.1(2) . . ?
O2 C3 C2 115.5(2) . . ?
N5 C4 C5 124.1(4) . . ?
N5 C4 H4A 118.0 . . ?
C5 C4 H4A 118.0 . . ?
C6 C5 C4 120.7(4) . . ?
C6 C5 H5A 119.6 . . ?
C4 C5 H5A 119.6 . . ?
C7 C6 C5 114.9(3) . . ?
C7 C6 C6 122.3(3) . 3_646 ?
C5 C6 C6 122.8(3) . 3_646 ?
C6 C7 C8 120.2(3) . . ?
C6 C7 H7A 119.9 . . ?
C8 C7 H7A 119.9 . . ?
N5 C8 C7 125.1(3) . . ?
N5 C8 H8A 117.4 . . ?
C7 C8 H8A 117.4 . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         1.216
_refine_diff_density_min         -0.878
_refine_diff_density_rms         0.097


