#------------------------------------------------------------------------------
#$Date: 2018-09-27 07:13:35 +0300 (Thu, 27 Sep 2018) $
#$Revision: 211196 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/01/2200110.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2200110
loop_
_publ_author_name
'Liang, Yucang'
'Hong, Maochun'
'Cao, Rong'
_publ_section_title
;
 Tetrakis(2,5-pyridinedicarboxylato)tetrazinc(II) octahydrate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m145
_journal_page_last               m147
_journal_paper_doi               10.1107/S1600536801004184
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Zn4 (C7 H3 N1 O4)4 (H2 O1)8]'
_chemical_formula_moiety         'C28 H28 N4 O24 Zn4'
_chemical_formula_sum            'C28 H28 N4 O24 Zn4'
_chemical_formula_weight         1066.02
_chemical_name_systematic
;
Tetra(2,4-pyridinedicarboxylate)terazinc(II) octa-hydtate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXS-97
_cell_angle_alpha                90.0220(10)
_cell_angle_beta                 96.9850(10)
_cell_angle_gamma                115.6300(10)
_cell_formula_units_Z            1
_cell_length_a                   7.0512(6)
_cell_length_b                   7.3853(6)
_cell_length_c                   18.4652(14)
_cell_measurement_reflns_used    423
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.6
_cell_measurement_theta_min      8.13
_cell_volume                     859.02(12)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1994)'
_computing_data_reduction        SMART
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXTL (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'SMART CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0282
_diffrn_reflns_av_sigmaI/netI    .0547
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4717
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.11
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    2.868
_exptl_absorpt_correction_T_max  .709
_exptl_absorpt_correction_T_min  .350
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SHELXTL; Sheldrick, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.061
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             536
_exptl_crystal_size_max          .36
_exptl_crystal_size_mid          .18
_exptl_crystal_size_min          .12
_refine_diff_density_max         .562
_refine_diff_density_min         -1.218
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.069
_refine_ls_goodness_of_fit_obs   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         3021
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.068
_refine_ls_restrained_S_obs      1.068
_refine_ls_R_factor_all          .0532
_refine_ls_R_factor_obs          .0408
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0701P)²+0.0949P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .1024
_refine_ls_wR_factor_ref         .1210
_reflns_number_gt                2472
_reflns_number_total             3021
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt6022.cif
_cod_data_source_block           Zn4-2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               2200110
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Zn1 .27843(9) .13833(7) .05025(3) .02636(18) Uani d . 1 . . Zn
Zn2 .57964(9) .79994(8) .39562(3) .02935(19) Uani d . 1 . . Zn
N1 .2795(6) .1124(5) .16422(18) .0219(8) Uani d . 1 . . N
N2 .7047(6) .9451(5) .30478(19) .0253(8) Uani d . 1 . . N
O1 .7844(6) .7231(6) .45521(18) .0416(9) Uani d D 1 . . O
H1A .785(12) .716(11) .5062(13) .09(2) Uiso d D 1 . . H
H1B .799(10) .614(6) .435(3) .057(18) Uiso d D 1 . . H
O2 .3144(6) .7370(5) .44082(18) .0395(9) Uani d D 1 . . O
H2A .211(9) .601(4) .439(4) .08(2) Uiso d D 1 . . H
H2B .322(9) .780(8) .4903(14) .052(17) Uiso d D 1 . . H
O3 .5901(5) .3039(5) .04700(17) .0307(7) Uani d D 1 . . O
H3A .627(11) .272(11) .002(2) .08(2) Uiso d D 1 . . H
H3B .647(10) .443(4) .061(3) .07(2) Uiso d D 1 . . H
O4 .1629(5) .3482(5) .03985(17) .0287(7) Uani d D 1 . . O
H4A .025(5) .267(8) .016(3) .07(2) Uiso d D 1 . . H
H4B .184(10) .440(8) .079(2) .07(2) Uiso d D 1 . . H
O11 .2355(5) -.1605(4) .06091(16) .0282(7) Uani d . 1 . . O
O12 .1757(6) -.3988(4) .14164(17) .0346(8) Uani d . 1 . . O
O13 .4206(6) .5477(5) .32736(17) .0371(8) Uani d . 1 . . O
O14 .2449(7) .3192(5) .40287(18) .0494(10) Uani d . 1 . . O
O21 .6866(6) 1.1036(5) .43001(17) .0350(8) Uani d . 1 . . O
O22 .8344(6) 1.4171(5) .39177(19) .0441(9) Uani d . 1 . . O
O23 .8197(6) .9530(5) .05646(16) .0339(8) Uani d . 1 . . O
O24 .6767(7) .6620(5) .11002(18) .0464(10) Uani d . 1 . . O
C11 .2133(7) -.2254(6) .1247(2) .0238(9) Uani d . 1 . . C
C12 .2323(7) -.0770(6) .1846(2) .0211(9) Uani d . 1 . . C
C13 .2049(7) -.1326(6) .2554(2) .0247(9) Uani d . 1 . . C
H13A .1729 -.2638 .2676 .030 Uiso calc R 1 . . H
C14 .2260(7) .0119(7) .3079(2) .0279(10) Uani d . 1 . . C
H14A .2024 -.0227 .3556 .033 Uiso calc R 1 . . H
C15 .2826(7) .2077(6) .2887(2) .0233(9) Uani d . 1 . . C
C16 .3079(7) .2515(6) .2163(2) .0226(9) Uani d . 1 . . C
H16A .3462 .3833 .2034 .027 Uiso calc R 1 . . H
C17 .3199(7) .3703(7) .3452(2) .0257(10) Uani d . 1 . . C
C21 .7631(7) 1.2324(7) .3825(2) .0284(10) Uani d . 1 . . C
C22 .7662(7) 1.1460(6) .3084(2) .0237(9) Uani d . 1 . . C
C23 .8207(8) 1.2586(7) .2488(2) .0283(10) Uani d . 1 . . C
H23A .8600 1.3961 .2525 .034 Uiso calc R 1 . . H
C24 .8167(7) 1.1657(6) .1832(2) .0259(10) Uani d . 1 . . C
H24A .8522 1.2398 .1421 .031 Uiso calc R 1 . . H
C25 .7590(7) .9604(6) .1794(2) .0219(9) Uani d . 1 . . C
C26 .7034(7) .8561(6) .2419(2) .0215(9) Uani d . 1 . . C
H26A .6637 .7184 .2398 .026 Uiso calc R 1 . . H
C27 .7501(7) .8464(7) .1098(2) .0254(10) Uani d . 1 . . C
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn .2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O3 Zn1 O23 . 2_665 99.90(14) yes
O3 Zn1 O4 . . 102.40(13) yes
O23 Zn1 O4 2_665 . 91.22(13) yes
O3 Zn1 O11 . . 106.09(13) yes
O23 Zn1 O11 2_665 . 83.20(12) yes
O4 Zn1 O11 . . 151.49(14) yes
O3 Zn1 N1 . . 99.89(13) yes
O23 Zn1 N1 2_665 . 156.01(14) yes
O4 Zn1 N1 . . 97.65(13) yes
O11 Zn1 N1 . . 78.38(12) yes
O1 Zn2 O2 . . 113.39(16) yes
O1 Zn2 O13 . . 99.80(15) yes
O2 Zn2 O13 . . 89.91(14) yes
O1 Zn2 N2 . . 110.78(16) yes
O2 Zn2 N2 . . 135.66(16) yes
O13 Zn2 N2 . . 86.40(13) yes
O1 Zn2 O21 . . 102.65(15) yes
O2 Zn2 O21 . . 88.50(14) yes
O13 Zn2 O21 . . 156.16(14) yes
N2 Zn2 O21 . . 78.25(13) yes
C16 N1 C12 . . 117.6(4) ?
C16 N1 Zn1 . . 129.2(3) ?
C12 N1 Zn1 . . 113.1(3) ?
C26 N2 C22 . . 118.7(4) ?
C26 N2 Zn2 . . 125.8(3) ?
C22 N2 Zn2 . . 114.9(3) ?
Zn2 O1 H1A . . 120(5) ?
Zn2 O1 H1B . . 115(4) ?
H1A O1 H1B . . 111(6) ?
Zn2 O2 H2A . . 119(4) ?
Zn2 O2 H2B . . 121(4) ?
H2A O2 H2B . . 101(5) ?
Zn1 O3 H3A . . 110(4) ?
Zn1 O3 H3B . . 117(4) ?
H3A O3 H3B . . 115(6) ?
Zn1 O4 H4A . . 100(4) ?
Zn1 O4 H4B . . 121(4) ?
H4A O4 H4B . . 120(5) ?
C11 O11 Zn1 . . 115.9(3) ?
C17 O13 Zn2 . . 127.2(3) ?
C21 O21 Zn2 . . 116.2(3) ?
C27 O23 Zn1 . 2_665 125.3(3) ?
O12 C11 O11 . . 126.0(4) ?
O12 C11 C12 . . 117.4(4) ?
O11 C11 C12 . . 116.6(4) ?
N1 C12 C13 . . 122.9(4) ?
N1 C12 C11 . . 115.5(4) ?
C13 C12 C11 . . 121.5(4) ?
C12 C13 C14 . . 118.5(4) ?
C12 C13 H13A . . 120.7 ?
C14 C13 H13A . . 120.7 ?
C15 C14 C13 . . 119.2(4) ?
C15 C14 H14A . . 120.4 ?
C13 C14 H14A . . 120.4 ?
C14 C15 C16 . . 118.7(4) ?
C14 C15 C17 . . 120.6(4) ?
C16 C15 C17 . . 120.7(4) ?
N1 C16 C15 . . 122.9(4) ?
N1 C16 H16A . . 118.5 ?
C15 C16 H16A . . 118.5 ?
O14 C17 O13 . . 126.3(4) ?
O14 C17 C15 . . 118.0(4) ?
O13 C17 C15 . . 115.7(4) ?
O22 C21 O21 . . 126.3(4) ?
O22 C21 C22 . . 118.1(4) ?
O21 C21 C22 . . 115.6(4) ?
N2 C22 C23 . . 122.0(4) ?
N2 C22 C21 . . 114.5(4) ?
C23 C22 C21 . . 123.6(4) ?
C22 C23 C24 . . 119.3(4) ?
C22 C23 H23A . . 120.3 ?
C24 C23 H23A . . 120.3 ?
C23 C24 C25 . . 119.1(4) ?
C23 C24 H24A . . 120.4 ?
C25 C24 H24A . . 120.4 ?
C26 C25 C24 . . 118.1(4) ?
C26 C25 C27 . . 119.2(4) ?
C24 C25 C27 . . 122.6(4) ?
N2 C26 C25 . . 122.7(4) ?
N2 C26 H26A . . 118.7 ?
C25 C26 H26A . . 118.7 ?
O24 C27 O23 . . 126.4(4) ?
O24 C27 C25 . . 117.6(4) ?
O23 C27 C25 . . 115.9(4) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 O3 . 2.009(3) yes
Zn1 O23 2_665 2.020(3) yes
Zn1 O4 . 2.039(3) yes
Zn1 O11 . 2.107(3) yes
Zn1 N1 . 2.113(3) yes
Zn2 O1 . 1.985(4) yes
Zn2 O2 . 2.010(4) yes
Zn2 O13 . 2.040(3) yes
Zn2 N2 . 2.070(4) yes
Zn2 O21 . 2.103(3) yes
N1 C16 . 1.340(5) ?
N1 C12 . 1.355(5) ?
N2 C26 . 1.331(5) ?
N2 C22 . 1.353(6) ?
O1 H1A . .94(2) ?
O1 H1B . .94(2) ?
O2 H2A . .95(2) ?
O2 H2B . .95(2) ?
O3 H3A . .95(2) ?
O3 H3B . .95(2) ?
O4 H4A . .94(2) ?
O4 H4B . .94(2) ?
O11 C11 . 1.274(5) ?
O12 C11 . 1.239(5) ?
O13 C17 . 1.258(5) ?
O14 C17 . 1.233(5) ?
O21 C21 . 1.280(6) ?
O22 C21 . 1.236(5) ?
O23 C27 . 1.270(5) ?
O23 Zn1 2_665 2.020(3) ?
O24 C27 . 1.230(5) ?
C11 C12 . 1.510(6) ?
C12 C13 . 1.380(6) ?
C13 C14 . 1.389(6) ?
C13 H13A . .9300 ?
C14 C15 . 1.383(6) ?
C14 H14A . .9300 ?
C15 C16 . 1.389(6) ?
C15 C17 . 1.504(6) ?
C16 H16A . .9300 ?
C21 C22 . 1.517(6) ?
C22 C23 . 1.369(6) ?
C23 C24 . 1.384(6) ?
C23 H23A . .9300 ?
C24 C25 . 1.389(6) ?
C24 H24A . .9300 ?
C25 C26 . 1.389(6) ?
C25 C27 . 1.517(6) ?
C26 H26A . .9300 ?
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
O1 H1B O14 .94(2) 3.53(6) 3.687(6) 92(4)
