Electronic Supplementary Material for CrystEngComm
This Journal is (c) The Royal Society of Chemistry 2007


data_global
_journal_coden_Cambridge         1350
_publ_contact_author_name        'Ning-Hai Hu'
_publ_contact_author_address     
;
Changchun Institute of Applied Chemistry
Chinese Academy of Sciences
Changchun Institute of Applied Chemistry
5625 Renmin Street
Changchun
130022
CHINA
;

_publ_contact_author_fax         86-431-85685653
_publ_contact_author_email       hunh@ciac.jl.cn

_publ_requested_journal          CrystEngComm

_publ_section_title              
;
Supramolecular isomerism in zinc hydroxide coordination polymer
with pyridine-2,4-dicarboxylic acid: two polymorphs with
centrosymmetric two-dimensional and acentric three-dimensional
coordination networks
;

loop_
_publ_author_name
_publ_author_footnote
_publ_author_address

'Li, Zhi-Gang' ?
;
Changchun Institute of Applied Chemistry
Chinese Academy of Sciences
Changchun 130022
P.R.China
;
'Wang, Guan-Hua' ?
;
Changchun Institute of Applied Chemistry
Chinese Academy of Sciences
Changchun 130022
P.R.China
;
'Jia, Heng-Qing' ?
;
Changchun Institute of Applied Chemistry
Chinese Academy of Sciences
Changchun 130022
P.R.China
;
'Hu, Ning-Hai' ?
;
Changchun Institute of Applied Chemistry
Chinese Academy of Sciences
Changchun 130022
P.R.China
;
'Xu, Jing-Wei' ?
;
Changchun Institute of Applied Chemistry
Chinese Academy of Sciences
Changchun 130022
P.R.China
;

data_l009
_database_code_depnum_ccdc_archive 'CCDC 604691'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C7 H5 N O6 Zn2'
_chemical_formula_sum            'C7 H5 N O6 Zn2'
_chemical_formula_weight         329.86

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   'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'

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

_cell_length_a                   7.7477(8)
_cell_length_b                   18.698(2)
_cell_length_c                   5.7744(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     836.51(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3194
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      25.94

_exptl_crystal_description       tabular
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.619
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             648
_exptl_absorpt_coefficient_mu    5.747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1948
_exptl_absorpt_correction_T_max  0.7582
_exptl_absorpt_process_details   'SADABS (Sheldrick,1996)'

_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  'Bruker Smart APEX CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4528
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         2.18
_diffrn_reflns_theta_max         26.00
_reflns_number_total             1593
_reflns_number_gt                1520
_reflns_threshold_expression     >2\s(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXTL (Bruker, 1997)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_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^)+(0.0393P)^2^] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack (1983). Acta Cryst. A39, 876-881; 699 Friedel pairs,'
_refine_ls_abs_structure_Flack   0.018(18)
_refine_ls_number_reflns         1593
_refine_ls_number_parameters     145
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0244
_refine_ls_wR_factor_ref         0.0620
_refine_ls_wR_factor_gt          0.0614
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.032
_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 0.85588(5) 0.46675(2) 1.00989(9) 0.01790(13) Uani 1 1 d . . .
Zn2 Zn 0.57068(6) 0.48454(2) 0.53492(10) 0.01949(13) Uani 1 1 d . . .
O1 O 1.0026(4) 0.46007(14) 0.6821(6) 0.0203(6) Uani 1 1 d . . .
O2 O 1.1082(4) 0.37844(17) 0.4371(6) 0.0308(8) Uani 1 1 d . . .
O3 O 1.0285(4) 0.11979(15) 0.6412(5) 0.0270(7) Uani 1 1 d . . .
O4 O 0.8768(4) 0.09264(16) 0.9581(6) 0.0315(9) Uani 1 1 d . . .
O5 O 0.7170(4) 0.44839(14) 1.2925(5) 0.0180(6) Uani 1 1 d . . .
H5A H 0.8100 0.4470 1.3870 0.022 Uiso 1 1 d . . .
O6 O 0.6545(3) 0.51174(14) 0.8519(5) 0.0177(6) Uani 1 1 d . . .
H6A H 0.6778 0.5605 0.8327 0.021 Uiso 1 1 d . . .
N1 N 0.8824(4) 0.35856(16) 0.9646(6) 0.0189(8) Uani 1 1 d . . .
C1 C 1.0305(6) 0.3953(2) 0.6134(8) 0.0187(9) Uani 1 1 d . . .
C2 C 0.9590(5) 0.3367(2) 0.7682(7) 0.0177(8) Uani 1 1 d . . .
C3 C 0.9759(5) 0.2655(2) 0.7115(8) 0.0205(9) Uani 1 1 d . . .
H3 H 1.0266 0.2520 0.5722 0.025 Uiso 1 1 calc R . .
C4 C 0.9165(5) 0.2144(2) 0.8640(8) 0.0185(9) Uani 1 1 d . . .
C5 C 0.8383(5) 0.2366(2) 1.0677(7) 0.0220(10) Uani 1 1 d . . .
H5 H 0.7976 0.2032 1.1740 0.026 Uiso 1 1 calc R . .
C6 C 0.8215(5) 0.3089(2) 1.1106(7) 0.0220(9) Uani 1 1 d . . .
H6 H 0.7661 0.3236 1.2453 0.026 Uiso 1 1 calc R . .
C7 C 0.9426(5) 0.1354(2) 0.8161(8) 0.0189(9) Uani 1 1 d . . .

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 0.0217(2) 0.0133(2) 0.0187(2) -0.0020(2) -0.0008(2) -0.00013(14)
Zn2 0.0271(3) 0.0161(2) 0.0153(2) 0.0005(3) -0.0012(2) -0.00007(15)
O1 0.0245(16) 0.0142(14) 0.0220(16) 0.0008(12) 0.0061(13) -0.0036(12)
O2 0.043(2) 0.0211(17) 0.0286(19) -0.0019(13) 0.0152(15) -0.0050(14)
O3 0.0431(19) 0.0147(14) 0.0232(17) -0.0037(13) 0.0048(15) -0.0002(13)
O4 0.0470(19) 0.0134(14) 0.034(3) 0.0031(13) 0.0104(14) 0.0022(13)
O5 0.0227(15) 0.0161(13) 0.0151(14) -0.0057(11) 0.0129(12) -0.0027(11)
O6 0.0170(16) 0.0147(14) 0.0214(16) -0.0003(12) -0.0004(12) -0.0022(11)
N1 0.0249(17) 0.0136(16) 0.018(2) -0.0018(13) 0.0022(14) 0.0004(12)
C1 0.021(2) 0.015(2) 0.021(2) -0.0003(17) -0.0003(18) -0.0006(16)
C2 0.020(2) 0.0145(18) 0.019(2) -0.0005(16) 0.0020(16) -0.0004(15)
C3 0.023(2) 0.017(2) 0.022(2) -0.0011(17) 0.0037(17) 0.0025(16)
C4 0.018(2) 0.017(2) 0.021(2) -0.0004(18) -0.0020(18) -0.0028(15)
C5 0.029(2) 0.0154(18) 0.021(3) 0.0027(17) 0.0015(18) -0.0035(15)
C6 0.029(2) 0.021(2) 0.017(2) -0.0021(16) 0.0065(18) 0.0014(17)
C7 0.021(2) 0.0143(19) 0.022(2) -0.0009(17) -0.0028(18) -0.0006(16)

_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 O5 1.984(3) . ?
Zn1 O6 1.994(3) . ?
Zn1 O1 2.016(3) 2_765 ?
Zn1 N1 2.050(3) . ?
Zn1 O1 2.212(3) . ?
Zn2 O5 1.924(3) 1_554 ?
Zn2 O6 2.007(3) . ?
Zn2 O6 2.041(3) 2_664 ?
Zn2 O3 2.071(3) 3_455 ?
Zn2 O4 2.109(3) 4_654 ?
Zn2 Zn2 3.1416(4) 2_665 ?
O1 C1 1.293(5) . ?
O2 C1 1.224(5) . ?
O3 C7 1.244(5) . ?
O4 C7 1.254(5) . ?
O5 H5A 0.9039 . ?
O6 H6A 0.9360 . ?
N1 C6 1.340(5) . ?
N1 C2 1.344(5) . ?
C1 C2 1.517(6) . ?
C2 C3 1.378(6) . ?
C3 C4 1.378(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.387(6) . ?
C4 C7 1.516(6) . ?
C5 C6 1.380(6) . ?
C5 H5 0.9300 . ?
C6 H6 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
O5 Zn1 O6 91.44(12) . . ?
O5 Zn1 O1 90.38(13) . 2_765 ?
O6 Zn1 O1 111.41(12) . 2_765 ?
O5 Zn1 N1 89.33(12) . . ?
O6 Zn1 N1 115.87(12) . . ?
O1 Zn1 N1 132.71(13) 2_765 . ?
O5 Zn1 O1 166.58(10) . . ?
O6 Zn1 O1 91.98(12) . . ?
O1 Zn1 O1 100.43(6) 2_765 . ?
N1 Zn1 O1 77.50(12) . . ?
O5 Zn2 O6 124.18(12) 1_554 . ?
O5 Zn2 O6 97.98(12) 1_554 2_664 ?
O6 Zn2 O6 137.73(10) . 2_664 ?
O5 Zn2 O3 88.72(12) 1_554 3_455 ?
O6 Zn2 O3 91.12(11) . 3_455 ?
O6 Zn2 O3 92.90(11) 2_664 3_455 ?
O5 Zn2 O4 94.00(12) 1_554 4_654 ?
O6 Zn2 O4 83.49(12) . 4_654 ?
O6 Zn2 O4 91.35(11) 2_664 4_654 ?
O3 Zn2 O4 174.59(13) 3_455 4_654 ?
C1 O1 Zn1 113.2(3) . 2_764 ?
C1 O1 Zn1 113.7(3) . . ?
Zn1 O1 Zn1 131.56(14) 2_764 . ?
C7 O3 Zn2 123.1(3) . 3 ?
C7 O4 Zn2 132.1(3) . 4_645 ?
Zn2 O5 Zn1 148.97(15) 1_556 . ?
Zn2 O5 H5A 92.3 1_556 . ?
Zn1 O5 H5A 94.0 . . ?
Zn1 O6 Zn2 124.29(14) . . ?
Zn1 O6 Zn2 116.51(14) . 2_665 ?
Zn2 O6 Zn2 101.80(12) . 2_665 ?
Zn1 O6 H6A 108.3 . . ?
Zn2 O6 H6A 101.6 . . ?
Zn2 O6 H6A 101.1 2_665 . ?
C6 N1 C2 118.4(3) . . ?
C6 N1 Zn1 124.6(3) . . ?
C2 N1 Zn1 116.8(3) . . ?
O2 C1 O1 125.3(4) . . ?
O2 C1 C2 119.0(4) . . ?
O1 C1 C2 115.7(4) . . ?
N1 C2 C3 122.4(4) . . ?
N1 C2 C1 116.1(3) . . ?
C3 C2 C1 121.5(4) . . ?
C2 C3 C4 119.1(4) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C5 118.7(4) . . ?
C3 C4 C7 120.9(4) . . ?
C5 C4 C7 120.3(4) . . ?
C6 C5 C4 119.1(4) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
N1 C6 C5 122.2(4) . . ?
N1 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
O3 C7 O4 126.8(4) . . ?
O3 C7 C4 116.6(4) . . ?
O4 C7 C4 116.6(4) . . ?

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
O6 H6A O2 0.94 2.10 2.800(4) 130 2_765
O6 H6A O4 0.94 2.28 2.742(4) 109 4_654
O5 H5A O1 0.90 2.28 3.163(4) 166 1_556

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.524
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.094

#End of the file


data_l016
_database_code_depnum_ccdc_archive 'CCDC 606914'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C7 H5 N O6 Zn2'
_chemical_formula_sum            'C7 H5 N O6 Zn2'
_chemical_formula_weight         329.86

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   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   9.3424(11)
_cell_length_b                   6.7836(8)
_cell_length_c                   13.9741(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.688(2)
_cell_angle_gamma                90.00
_cell_volume                     870.25(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1719
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      26.03

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             648
_exptl_absorpt_coefficient_mu    5.524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3099
_exptl_absorpt_correction_T_max  0.7436
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_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  'Bruker Smart APEX CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4714
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.22
_diffrn_reflns_theta_max         26.06
_reflns_number_total             1727
_reflns_number_gt                1437
_reflns_threshold_expression     >2\s(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXTL (Bruker, 1997)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_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^)+(0.0368P)^2^+0.4260P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1727
_refine_ls_number_parameters     145
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0279
_refine_ls_wR_factor_ref         0.0760
_refine_ls_wR_factor_gt          0.0712
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.098
_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 0.39900(4) 0.70349(5) 0.87082(3) 0.01303(14) Uani 1 1 d . . .
Zn2 Zn 0.41373(4) 1.19924(5) 0.87972(3) 0.01185(13) Uani 1 1 d . . .
N1 N 0.1704(3) 0.6883(4) 0.8874(2) 0.0152(6) Uani 1 1 d . . .
O1 O 0.4073(2) 0.7664(3) 1.01734(16) 0.0154(5) Uani 1 1 d . . .
O2 O 0.2778(3) 0.8456(4) 1.13122(17) 0.0213(6) Uani 1 1 d . . .
O3 O -0.2583(2) 0.8004(3) 1.04186(17) 0.0186(5) Uani 1 1 d . . .
O4 O -0.3655(2) 0.6837(4) 0.89574(18) 0.0221(6) Uani 1 1 d . . .
O5 O 0.3820(2) 0.9591(3) 0.80885(16) 0.0143(5) Uani 1 1 d . . .
H5A H 0.4450 0.9605 0.7714 0.017 Uiso 1 1 d . . .
O6 O 0.3990(2) 0.4456(3) 0.80963(15) 0.0130(5) Uani 1 1 d . . .
H6A H 0.3210 0.4510 0.7580 0.016 Uiso 1 1 d . . .
C1 C 0.2857(4) 0.7918(5) 1.0491(2) 0.0131(7) Uani 1 1 d . . .
C2 C 0.1502(3) 0.7461(5) 0.9760(2) 0.0128(7) Uani 1 1 d . . .
C3 C 0.0137(3) 0.7630(4) 0.9999(2) 0.0135(7) Uani 1 1 d . . .
H3 H 0.0039 0.8058 1.0616 0.016 Uiso 1 1 calc R . .
C4 C -0.1082(3) 0.7160(5) 0.9314(2) 0.0125(7) Uani 1 1 d . . .
C5 C -0.0886(4) 0.6498(5) 0.8403(2) 0.0181(7) Uani 1 1 d . . .
H5 H -0.1681 0.6131 0.7932 0.022 Uiso 1 1 calc R . .
C6 C 0.0518(4) 0.6398(5) 0.8212(2) 0.0200(8) Uani 1 1 d . . .
H6 H 0.0645 0.5977 0.7600 0.024 Uiso 1 1 calc R . .
C7 C -0.2586(4) 0.7346(5) 0.9572(2) 0.0138(7) Uani 1 1 d . . .

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 0.0131(2) 0.0107(2) 0.0157(2) -0.00045(15) 0.00378(15) 0.00036(15)
Zn2 0.0103(2) 0.0107(2) 0.0144(2) -0.00025(15) 0.00212(15) 0.00001(14)
N1 0.0141(14) 0.0139(15) 0.0177(14) -0.0028(11) 0.0035(11) -0.0001(11)
O1 0.0096(11) 0.0194(13) 0.0164(11) -0.0002(10) 0.0006(9) 0.0001(9)
O2 0.0176(12) 0.0278(15) 0.0181(12) -0.0042(11) 0.0020(10) -0.0032(11)
O3 0.0130(12) 0.0256(15) 0.0185(12) -0.0020(10) 0.0057(9) -0.0007(10)
O4 0.0105(12) 0.0274(15) 0.0275(14) -0.0084(11) 0.0013(10) -0.0022(10)
O5 0.0174(12) 0.0116(13) 0.0154(11) 0.0000(9) 0.0071(9) -0.0007(9)
O6 0.0168(12) 0.0101(12) 0.0108(11) -0.0021(9) -0.0010(9) 0.0016(9)
C1 0.0122(16) 0.0115(17) 0.0152(16) 0.0007(13) 0.0018(13) -0.0014(13)
C2 0.0126(16) 0.0097(16) 0.0160(16) 0.0018(13) 0.0025(13) 0.0004(13)
C3 0.0141(16) 0.0135(17) 0.0126(15) 0.0002(14) 0.0019(13) -0.0002(14)
C4 0.0098(16) 0.0093(16) 0.0183(16) 0.0027(13) 0.0025(13) 0.0018(12)
C5 0.0150(17) 0.0198(19) 0.0177(17) -0.0037(15) -0.0013(13) -0.0019(14)
C6 0.0200(18) 0.025(2) 0.0153(17) -0.0041(15) 0.0033(14) 0.0001(16)
C7 0.0144(16) 0.0074(16) 0.0194(17) 0.0029(14) 0.0024(13) 0.0008(13)

_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 O5 1.931(2) . ?
Zn1 O6 1.947(2) . ?
Zn1 O1 2.079(2) . ?
Zn1 O4 2.167(2) 1_655 ?
Zn1 N1 2.193(3) . ?
Zn2 O5 1.901(2) . ?
Zn2 O6 1.929(2) 1_565 ?
Zn2 O3 1.975(2) 3_577 ?
Zn2 O1 2.007(2) 3_677 ?
N1 C6 1.346(4) . ?
N1 C2 1.346(4) . ?
O1 C1 1.306(4) . ?
O2 C1 1.219(4) . ?
O3 C7 1.264(4) . ?
O4 C7 1.239(4) . ?
O5 H5A 0.8569 . ?
O6 H6A 0.9263 . ?
C1 C2 1.504(4) . ?
C2 C3 1.382(4) . ?
C3 C4 1.382(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.394(5) . ?
C4 C7 1.520(4) . ?
C5 C6 1.388(5) . ?
C5 H5 0.9300 . ?
C6 H6 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
O5 Zn1 O6 128.05(10) . . ?
O5 Zn1 O1 104.02(9) . . ?
O6 Zn1 O1 127.87(9) . . ?
O5 Zn1 O4 97.13(10) . 1_655 ?
O6 Zn1 O4 86.11(9) . 1_655 ?
O1 Zn1 O4 90.18(9) . 1_655 ?
O5 Zn1 N1 95.09(10) . . ?
O6 Zn1 N1 94.79(10) . . ?
O1 Zn1 N1 76.41(9) . . ?
O4 Zn1 N1 163.71(10) 1_655 . ?
O5 Zn2 O6 119.24(10) . 1_565 ?
O5 Zn2 O3 103.34(10) . 3_577 ?
O6 Zn2 O3 106.86(10) 1_565 3_577 ?
O5 Zn2 O1 120.10(9) . 3_677 ?
O6 Zn2 O1 103.58(9) 1_565 3_677 ?
O3 Zn2 O1 101.69(10) 3_577 3_677 ?
C6 N1 C2 117.8(3) . . ?
C6 N1 Zn1 129.3(2) . . ?
C2 N1 Zn1 112.9(2) . . ?
C1 O1 Zn2 113.74(19) . 3_677 ?
C1 O1 Zn1 119.10(19) . . ?
Zn2 O1 Zn1 127.15(11) 3_677 . ?
C7 O3 Zn2 130.2(2) . 3_577 ?
C7 O4 Zn1 139.2(2) . 1_455 ?
Zn2 O5 Zn1 122.95(12) . . ?
Zn2 O5 H5A 104.5 . . ?
Zn1 O5 H5A 106.0 . . ?
Zn2 O6 Zn1 124.14(11) 1_545 . ?
Zn2 O6 H6A 113.7 1_545 . ?
Zn1 O6 H6A 104.0 . . ?
O2 C1 O1 124.6(3) . . ?
O2 C1 C2 120.7(3) . . ?
O1 C1 C2 114.6(3) . . ?
N1 C2 C3 122.7(3) . . ?
N1 C2 C1 116.2(3) . . ?
C3 C2 C1 121.1(3) . . ?
C2 C3 C4 119.5(3) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C5 118.5(3) . . ?
C3 C4 C7 119.7(3) . . ?
C5 C4 C7 121.8(3) . . ?
C6 C5 C4 118.7(3) . . ?
C6 C5 H5 120.7 . . ?
C4 C5 H5 120.7 . . ?
N1 C6 C5 122.9(3) . . ?
N1 C6 H6 118.5 . . ?
C5 C6 H6 118.5 . . ?
O4 C7 O3 127.5(3) . . ?
O4 C7 C4 118.3(3) . . ?
O3 C7 C4 114.2(3) . . ?

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
O5 H5A O6 0.86 2.01 2.862(4) 175 2_656
O6 H6A O2 0.93 2.22 2.908(3) 130 4_575

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.06
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.142

# Attachment 'Compound1.cif'

# File Zn2(OH)2(2,4-pyda) P21/c (1) -120 \%C

data_l084
_database_code_depnum_ccdc_archive 'CCDC 649373'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C7 H5 N O6 Zn2'
_chemical_formula_sum            'C7 H5 N O6 Zn2'
_chemical_formula_weight         329.86

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   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   9.3365(11)
_cell_length_b                   6.7815(8)
_cell_length_c                   13.9607(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.704(2)
_cell_angle_gamma                90.00
_cell_volume                     868.55(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(1)
_cell_measurement_reflns_used    1672
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      26.03

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             648
_exptl_absorpt_coefficient_mu    5.535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.307
_exptl_absorpt_correction_T_max  0.798
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_diffrn_ambient_temperature      153(1)
_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  'Bruker Smart APEX CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4671
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.97
_diffrn_reflns_theta_max         26.03
_reflns_number_total             1711
_reflns_number_gt                1443
_reflns_threshold_expression     >2\s(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXTL (Bruker, 1997)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_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^)+(0.0368P)^2^+0.4260P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1711
_refine_ls_number_parameters     145
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0256
_refine_ls_wR_factor_ref         0.0675
_refine_ls_wR_factor_gt          0.0639
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_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 0.39914(4) 0.70215(5) 0.87100(2) 0.01057(12) Uani 1 1 d . . .
Zn2 Zn 0.41341(4) 1.19769(5) 0.87934(2) 0.00985(12) Uani 1 1 d . . .
N1 N 0.1707(3) 0.6866(3) 0.88781(18) 0.0127(5) Uani 1 1 d . . .
O1 O 0.4075(2) 0.7670(3) 1.01744(15) 0.0140(5) Uani 1 1 d . . .
O2 O 0.2778(2) 0.8488(3) 1.13097(15) 0.0175(5) Uani 1 1 d . . .
O3 O -0.2583(2) 0.8019(3) 1.04181(15) 0.0154(5) Uani 1 1 d . . .
O4 O -0.3660(2) 0.6818(3) 0.89630(16) 0.0183(5) Uani 1 1 d . . .
O5 O 0.3818(2) 0.9571(3) 0.80851(15) 0.0120(5) Uani 1 1 d . . .
H5A H 0.4450 0.9605 0.7714 0.014 Uiso 1 1 d . . .
O6 O 0.3996(2) 0.4440(3) 0.80928(14) 0.0112(5) Uani 1 1 d . . .
H6A H 0.3210 0.4510 0.7580 0.013 Uiso 1 1 d . . .
C1 C 0.2860(3) 0.7929(4) 1.0489(2) 0.0116(6) Uani 1 1 d . . .
C2 C 0.1502(3) 0.7460(4) 0.9760(2) 0.0118(6) Uani 1 1 d . . .
C3 C 0.0137(3) 0.7634(4) 1.0004(2) 0.0121(6) Uani 1 1 d . . .
H3 H 0.0040 0.8064 1.0621 0.015 Uiso 1 1 calc R . .
C4 C -0.1089(3) 0.7156(4) 0.9312(2) 0.0118(6) Uani 1 1 d . . .
C5 C -0.0884(3) 0.6473(4) 0.8407(2) 0.0149(7) Uani 1 1 d . . .
H5 H -0.1675 0.6087 0.7937 0.018 Uiso 1 1 calc R . .
C6 C 0.0526(3) 0.6376(5) 0.8219(2) 0.0155(7) Uani 1 1 d . . .
H6 H 0.0655 0.5953 0.7607 0.019 Uiso 1 1 calc R . .
C7 C -0.2586(3) 0.7338(4) 0.9576(2) 0.0125(6) Uani 1 1 d . . .

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 0.0103(2) 0.0093(2) 0.0126(2) -0.00049(13) 0.00357(15) 0.00026(13)
Zn2 0.0088(2) 0.0096(2) 0.0115(2) -0.00033(13) 0.00264(14) -0.00026(13)
N1 0.0123(13) 0.0120(13) 0.0132(13) -0.0012(10) 0.0011(11) -0.0003(10)
O1 0.0103(11) 0.0185(12) 0.0131(11) -0.0003(9) 0.0021(9) -0.0017(9)
O2 0.0160(12) 0.0239(13) 0.0126(11) -0.0014(9) 0.0023(9) -0.0024(10)
O3 0.0108(11) 0.0227(13) 0.0141(11) -0.0025(9) 0.0058(9) -0.0009(9)
O4 0.0109(11) 0.0216(12) 0.0220(12) -0.0081(10) 0.0019(10) -0.0018(9)
O5 0.0138(11) 0.0107(11) 0.0131(11) -0.0012(8) 0.0071(9) -0.0020(8)
O6 0.0125(11) 0.0098(11) 0.0101(10) -0.0004(8) -0.0009(9) 0.0003(8)
C1 0.0103(15) 0.0106(15) 0.0140(15) 0.0042(11) 0.0028(12) -0.0002(12)
C2 0.0129(16) 0.0086(14) 0.0144(15) -0.0001(12) 0.0039(12) -0.0003(12)
C3 0.0134(16) 0.0111(15) 0.0117(15) 0.0007(13) 0.0023(13) -0.0006(13)
C4 0.0110(16) 0.0080(15) 0.0161(15) 0.0031(11) 0.0017(13) 0.0001(11)
C5 0.0119(16) 0.0163(17) 0.0150(16) -0.0031(13) -0.0012(13) -0.0018(13)
C6 0.0168(16) 0.0174(17) 0.0127(15) -0.0046(12) 0.0038(13) -0.0004(13)
C7 0.0135(16) 0.0060(14) 0.0184(16) 0.0033(12) 0.0037(13) 0.0012(12)

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 O5 1.930(2) . ?
Zn1 O6 1.9516(19) . ?
Zn1 O1 2.078(2) . ?
Zn1 O4 2.160(2) 1_655 ?
Zn1 N1 2.191(3) . ?
Zn2 O5 1.902(2) . ?
Zn2 O6 1.928(2) 1_565 ?
Zn2 O3 1.975(2) 3_577 ?
Zn2 O1 2.009(2) 3_677 ?
N1 C6 1.340(4) . ?
N1 C2 1.343(4) . ?
O1 C1 1.303(4) . ?
O2 C1 1.222(4) . ?
O3 C7 1.262(4) . ?
O4 C7 1.242(4) . ?
O5 H5A 0.8549 . ?
O6 H6A 0.9265 . ?
C1 C2 1.505(4) . ?
C2 C3 1.384(4) . ?
C3 C4 1.392(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.391(4) . ?
C4 C7 1.516(4) . ?
C5 C6 1.391(4) . ?
C5 H5 0.9300 . ?
C6 H6 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
O5 Zn1 O6 127.67(9) . . ?
O5 Zn1 O1 103.87(8) . . ?
O6 Zn1 O1 128.41(9) . . ?
O5 Zn1 O4 97.38(9) . 1_655 ?
O6 Zn1 O4 85.96(8) . 1_655 ?
O1 Zn1 O4 90.07(8) . 1_655 ?
O5 Zn1 N1 95.16(9) . . ?
O6 Zn1 N1 94.95(9) . . ?
O1 Zn1 N1 76.36(9) . . ?
O4 Zn1 N1 163.40(9) 1_655 . ?
O5 Zn2 O6 119.35(9) . 1_565 ?
O5 Zn2 O3 103.41(9) . 3_577 ?
O6 Zn2 O3 107.14(9) 1_565 3_577 ?
O5 Zn2 O1 120.22(9) . 3_677 ?
O6 Zn2 O1 103.23(9) 1_565 3_677 ?
O3 Zn2 O1 101.47(9) 3_577 3_677 ?
C6 N1 C2 117.7(3) . . ?
C6 N1 Zn1 129.1(2) . . ?
C2 N1 Zn1 113.0(2) . . ?
C1 O1 Zn2 113.76(18) . 3_677 ?
C1 O1 Zn1 118.99(19) . . ?
Zn2 O1 Zn1 127.23(11) 3_677 . ?
C7 O3 Zn2 130.1(2) . 3_577 ?
C7 O4 Zn1 139.4(2) . 1_455 ?
Zn2 O5 Zn1 122.79(11) . . ?
Zn2 O5 H5A 103.5 . . ?
Zn1 O5 H5A 106.8 . . ?
Zn2 O6 Zn1 123.97(10) 1_545 . ?
Zn2 O6 H6A 113.9 1_545 . ?
Zn1 O6 H6A 103.2 . . ?
O2 C1 O1 124.6(3) . . ?
O2 C1 C2 120.5(3) . . ?
O1 C1 C2 114.8(3) . . ?
N1 C2 C3 123.1(3) . . ?
N1 C2 C1 116.0(3) . . ?
C3 C2 C1 120.9(3) . . ?
C4 C3 C2 119.0(3) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C4 C5 118.3(3) . . ?
C3 C4 C7 119.2(3) . . ?
C5 C4 C7 122.5(3) . . ?
C6 C5 C4 118.8(3) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
N1 C6 C5 123.0(3) . . ?
N1 C6 H6 118.5 . . ?
C5 C6 H6 118.5 . . ?
O4 C7 O3 127.4(3) . . ?
O4 C7 C4 118.1(3) . . ?
O3 C7 C4 114.5(3) . . ?

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
O5 H5A O6 0.85 2.00 2.850(3) 174 2_656
O6 H6A O2 0.93 2.21 2.901(3) 131 4_575

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        26.03
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.096

# End of the file

# Attachment 'Compound2.cif'

# File Zn2(OH)2(2,4-pyda) Pna21 (2) -120 \%C

data_l085
_database_code_depnum_ccdc_archive 'CCDC 649374'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C7 H5 N O6 Zn2'
_chemical_formula_sum            'C7 H5 N O6 Zn2'
_chemical_formula_weight         329.86

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   'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'

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

_cell_length_a                   7.6827(6)
_cell_length_b                   18.7212(14)
_cell_length_c                   5.7833(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     831.81(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(1)
_cell_measurement_reflns_used    3848
_cell_measurement_theta_min      2.87
_cell_measurement_theta_max      25.99

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.634
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             648
_exptl_absorpt_coefficient_mu    5.779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3760
_exptl_absorpt_correction_T_max  0.6043
_exptl_absorpt_process_details   'SADABS (Sheldrick,1996)'

_diffrn_ambient_temperature      153(1)
_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  'Bruker Smart APEX CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4343
_diffrn_reflns_av_R_equivalents  0.0142
_diffrn_reflns_av_sigmaI/netI    0.0271
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         2.18
_diffrn_reflns_theta_max         25.99
_reflns_number_total             1577
_reflns_number_gt                1546
_reflns_threshold_expression     >2\s(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXTL (Bruker, 1997)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_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^)+(0.0369P)^2^+0.0620P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack (1983). Acta Cryst. A39, 876-881; 679 Friedel pairs,'
_refine_ls_abs_structure_Flack   0.021(15)
_refine_ls_number_reflns         1577
_refine_ls_number_parameters     139
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0213
_refine_ls_R_factor_gt           0.0207
_refine_ls_wR_factor_ref         0.0556
_refine_ls_wR_factor_gt          0.0554
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.088
_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 0.85735(4) 0.466304(16) 1.00989(7) 0.01088(11) Uani 1 1 d . . .
Zn2 Zn 0.57247(4) 0.484952(17) 0.53486(8) 0.01198(11) Uani 1 1 d . . .
O1 O 1.0013(3) 0.45970(11) 0.6804(4) 0.0125(5) Uani 1 1 d . . .
O2 O 1.1090(3) 0.37795(12) 0.4365(4) 0.0129(3) Uani 1 1 d . . .
O3 O 1.0300(3) 0.11954(13) 0.6412(4) 0.0170(5) Uani 1 1 d . . .
O4 O 0.8738(3) 0.09248(12) 0.9569(4) 0.0183(6) Uani 1 1 d . . .
O5 O 0.7197(3) 0.44756(12) 1.2928(4) 0.0129(3) Uani 1 1 d . . .
H5A H 0.7450 0.4450 1.4310 0.015 Uiso 1 1 d . . .
O6 O 0.6545(3) 0.51226(12) 0.8538(4) 0.0117(5) Uani 1 1 d . . .
H6A H 0.6778 0.5605 0.8327 0.014 Uiso 1 1 d . . .
N1 N 0.8836(4) 0.35808(14) 0.9659(5) 0.0132(7) Uani 1 1 d . . .
C1 C 1.0296(4) 0.39477(18) 0.6115(6) 0.0129(7) Uani 1 1 d . . .
C2 C 0.9593(4) 0.33690(18) 0.7678(6) 0.0108(6) Uani 1 1 d . . .
C3 C 0.9782(5) 0.26497(17) 0.7119(6) 0.0137(7) Uani 1 1 d . . .
H3 H 1.0304 0.2514 0.5736 0.016 Uiso 1 1 calc R . .
C4 C 0.9180(4) 0.21396(19) 0.8660(6) 0.0124(7) Uani 1 1 d . . .
C5 C 0.8386(4) 0.23633(17) 1.0691(6) 0.0151(8) Uani 1 1 d . . .
H5 H 0.7960 0.2031 1.1744 0.018 Uiso 1 1 calc R . .
C6 C 0.8238(5) 0.30912(17) 1.1130(6) 0.0142(7) Uani 1 1 d . . .
H6 H 0.7705 0.3241 1.2491 0.017 Uiso 1 1 calc R . .
C7 C 0.9418(4) 0.13487(17) 0.8167(6) 0.0133(7) Uani 1 1 d . . .

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 0.01312(19) 0.00832(17) 0.01121(19) -0.00103(19) -0.00057(18) 0.00013(11)
Zn2 0.0169(2) 0.00972(17) 0.0093(2) 0.00017(19) -0.00069(17) 0.00000(12)
O1 0.0161(13) 0.0104(11) 0.0110(12) 0.0002(9) 0.0020(10) -0.0015(9)
O2 0.0199(9) 0.0096(7) 0.0092(8) -0.0014(6) 0.0095(7) -0.0021(7)
O3 0.0274(14) 0.0114(11) 0.0120(13) 0.0001(10) 0.0012(11) 0.0007(10)
O4 0.0302(14) 0.0069(11) 0.0180(18) 0.0027(9) 0.0067(10) 0.0025(10)
O5 0.0199(9) 0.0096(7) 0.0092(8) -0.0014(6) 0.0095(7) -0.0021(7)
O6 0.0120(12) 0.0110(11) 0.0120(12) -0.0008(9) -0.0002(9) 0.0009(9)
N1 0.0175(13) 0.0082(12) 0.0139(19) -0.0015(11) 0.0006(11) 0.0007(10)
C1 0.0100(16) 0.0115(15) 0.0171(17) 0.0013(13) -0.0029(13) -0.0002(12)
C2 0.0128(15) 0.0126(15) 0.0071(15) 0.0006(13) 0.0005(12) 0.0012(12)
C3 0.0152(17) 0.0121(16) 0.0139(16) -0.0025(13) 0.0007(14) -0.0001(13)
C4 0.0147(17) 0.0093(15) 0.0134(18) -0.0008(14) -0.0025(14) 0.0011(12)
C5 0.0186(16) 0.0097(14) 0.017(2) 0.0012(14) -0.0002(14) -0.0009(12)
C6 0.0219(17) 0.0116(16) 0.0091(16) -0.0044(13) 0.0048(14) -0.0010(14)
C7 0.0140(16) 0.0101(15) 0.0158(19) -0.0018(14) -0.0031(14) -0.0002(12)

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 O5 1.979(2) . ?
Zn1 O6 1.996(2) . ?
Zn1 O1 2.018(2) 2_765 ?
Zn1 N1 2.052(3) . ?
Zn1 O1 2.207(3) . ?
Zn2 O5 1.931(2) 1_554 ?
Zn2 O6 2.015(2) . ?
Zn2 O6 2.034(2) 2_664 ?
Zn2 O3 2.076(2) 3_455 ?
Zn2 O4 2.104(2) 4_654 ?
Zn2 Zn2 3.1494(7) 2_665 ?
O1 C1 1.298(4) . ?
O2 C1 1.223(4) . ?
O3 C7 1.254(4) . ?
O4 C7 1.249(4) . ?
O5 H5A 0.8242 . ?
O6 H6A 0.9288 . ?
N1 C6 1.333(4) . ?
N1 C2 1.345(4) . ?
C1 C2 1.511(5) . ?
C2 C3 1.392(5) . ?
C3 C4 1.386(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.388(5) . ?
C4 C7 1.519(5) . ?
C5 C6 1.391(5) . ?
C5 H5 0.9300 . ?
C6 H6 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
O5 Zn1 O6 91.88(10) . . ?
O5 Zn1 O1 90.29(11) . 2_765 ?
O6 Zn1 O1 110.20(9) . 2_765 ?
O5 Zn1 N1 88.85(10) . . ?
O6 Zn1 N1 116.51(10) . . ?
O1 Zn1 N1 133.28(10) 2_765 . ?
O5 Zn1 O1 166.30(9) . . ?
O6 Zn1 O1 91.44(10) . . ?
O1 Zn1 O1 101.00(5) 2_765 . ?
N1 Zn1 O1 77.78(10) . . ?
O5 Zn2 O6 124.92(10) 1_554 . ?
O5 Zn2 O6 97.94(10) 1_554 2_664 ?
O6 Zn2 O6 137.10(8) . 2_664 ?
O5 Zn2 O3 88.01(9) 1_554 3_455 ?
O6 Zn2 O3 90.98(9) . 3_455 ?
O6 Zn2 O3 92.40(10) 2_664 3_455 ?
O5 Zn2 O4 94.38(10) 1_554 4_654 ?
O6 Zn2 O4 83.81(9) . 4_654 ?
O6 Zn2 O4 91.91(9) 2_664 4_654 ?
O3 Zn2 O4 174.74(10) 3_455 4_654 ?
O5 Zn2 Zn2 159.65(8) 1_554 2_665 ?
O6 Zn2 Zn2 39.17(7) . 2_665 ?
O6 Zn2 Zn2 99.49(7) 2_664 2_665 ?
O3 Zn2 Zn2 80.86(7) 3_455 2_665 ?
O4 Zn2 Zn2 95.46(7) 4_654 2_665 ?
O5 Zn2 Zn2 66.81(7) 1_554 2_664 ?
O6 Zn2 Zn2 154.91(7) . 2_664 ?
O6 Zn2 Zn2 38.73(7) 2_664 2_664 ?
O3 Zn2 Zn2 112.63(7) 3_455 2_664 ?
O4 Zn2 Zn2 72.63(7) 4_654 2_664 ?
Zn2 Zn2 Zn2 133.32(2) 2_665 2_664 ?
C1 O1 Zn1 113.8(2) . 2_764 ?
C1 O1 Zn1 113.7(2) . . ?
Zn1 O1 Zn1 130.80(11) 2_764 . ?
C7 O3 Zn2 122.7(2) . 3 ?
C7 O4 Zn2 131.7(2) . 4_645 ?
Zn2 O5 Zn1 147.98(13) 1_556 . ?
Zn2 O5 H5A 57.1 1_556 . ?
Zn1 O5 H5A 133.3 . . ?
Zn1 O6 Zn2 123.28(11) . . ?
Zn1 O6 Zn2 116.59(12) . 2_665 ?
Zn2 O6 Zn2 102.10(10) . 2_665 ?
Zn1 O6 H6A 109.1 . . ?
Zn2 O6 H6A 100.7 . . ?
Zn2 O6 H6A 102.0 2_665 . ?
C6 N1 C2 119.4(3) . . ?
C6 N1 Zn1 124.5(2) . . ?
C2 N1 Zn1 116.1(2) . . ?
O2 C1 O1 125.4(3) . . ?
O2 C1 C2 119.3(3) . . ?
O1 C1 C2 115.4(3) . . ?
N1 C2 C3 121.9(3) . . ?
N1 C2 C1 116.9(3) . . ?
C3 C2 C1 121.2(3) . . ?
C2 C3 C4 118.8(3) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C3 C4 C5 118.9(3) . . ?
C3 C4 C7 120.7(3) . . ?
C5 C4 C7 120.4(3) . . ?
C6 C5 C4 119.1(3) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
N1 C6 C5 121.9(3) . . ?
N1 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
O3 C7 O4 127.3(3) . . ?
O3 C7 C4 116.1(3) . . ?
O4 C7 C4 116.5(3) . . ?

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
O6 H6A O2 0.93 2.09 2.785(3) 130 2_765
O6 H6A O4 0.93 2.29 2.752(3) 110 4_654
O5 H5A O1 0.82 2.46 3.124(3) 139 1_556
O5 H5A O3 0.82 2.38 2.786(3) 111 3_456

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.99
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.863
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.133

# End of the file


