#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/03/7210318.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7210318
loop_
_publ_author_name
'Eshtiagh-Hosseini, Hossein'
'Mirzaei, Masoud'
'Biabani, Marzieh'
'Lippolis, Vito'
'Chahkandi, Mohammad'
'Bazzicalupi, Carla'
_publ_section_title
;
 Insight into the connecting roles of interaction synthons and water
 clusters within different transition metal coordination compounds of
 pyridine-2,5-dicarboxylic acid: experimental and theoretical studies
;
_journal_issue                   34
_journal_name_full               CrystEngComm
_journal_page_first              6752
_journal_paper_doi               10.1039/c3ce40743h
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C12 H13 N4 O5 Zn0.5'
_chemical_formula_weight         325.95
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.224(6)
_cell_angle_beta                 105.576(6)
_cell_angle_gamma                106.448(6)
_cell_formula_units_Z            2
_cell_length_a                   7.0258(4)
_cell_length_b                   8.7456(7)
_cell_length_c                   11.5823(8)
_cell_measurement_reflns_used    3279
_cell_measurement_temperature    100
_cell_measurement_theta_max      69.9131
_cell_measurement_theta_min      5.3999
_cell_volume                     641.61(9)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_molecular_graphics    'Mercury, CCDC'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare 1997)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8.1241
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Xcalibur, Onyx'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54183
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_sigmaI/netI    0.0236
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4175
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         70.04
_diffrn_reflns_theta_min         5.40
_diffrn_standards_interval_count infinity
_diffrn_standards_interval_time  infinity
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.009
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59608
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.977
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         2329
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.947
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0328
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0428P)²+1.6636P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0924
_reflns_number_gt                2219
_reflns_number_total             2329
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40743h.txt
_cod_data_source_block           MB32
_cod_original_cell_volume        641.61(8)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C12 H13 N4 O5 Zn0.50'
_cod_database_code               7210318
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Zn Zn 0.5000 0.5000 0.5000 0.01295(15) Uani 1 2 d S
O1 O 0.3623(3) 0.5270(2) 0.63532(15) 0.0149(4) Uani 1 1 d .
O2 O 0.1747(3) 0.6633(2) 0.70325(15) 0.0169(4) Uani 1 1 d .
C1 C 0.2725(4) 0.6335(3) 0.6323(2) 0.0144(5) Uani 1 1 d .
C2 C 0.2837(4) 0.7303(3) 0.5323(2) 0.0131(5) Uani 1 1 d .
C3 C 0.2125(4) 0.8629(3) 0.5250(2) 0.0156(5) Uani 1 1 d .
C4 C 0.2193(4) 0.9387(3) 0.4269(2) 0.0150(5) Uani 1 1 d .
C5 C 0.2934(4) 0.8777(3) 0.3372(2) 0.0134(5) Uani 1 1 d .
C6 C 0.3699(4) 0.7486(3) 0.3543(2) 0.0148(5) Uani 1 1 d .
N1 N 0.3673(3) 0.6797(2) 0.44967(18) 0.0129(4) Uani 1 1 d .
C7 C 0.2865(4) 0.9391(3) 0.2201(2) 0.0147(5) Uani 1 1 d .
O4 O 0.2700(3) 1.0803(2) 0.21701(16) 0.0186(4) Uani 1 1 d .
O3 O 0.2919(3) 0.8434(2) 0.13296(15) 0.0201(4) Uani 1 1 d .
OW1 O 0.2189(3) 0.3057(2) 0.38382(16) 0.0165(4) Uani 1 1 d .
N2 N 0.2225(3) 1.1101(3) 0.78645(19) 0.0193(5) Uani 1 1 d .
C8 C 0.2181(4) 1.2607(3) 0.7831(2) 0.0202(5) Uani 1 1 d .
C9 C 0.2248(4) 1.3725(3) 0.8822(2) 0.0215(5) Uani 1 1 d .
C10 C 0.2339(4) 1.3231(3) 0.9899(2) 0.0184(5) Uani 1 1 d .
N3 N 0.2438(3) 1.1701(3) 0.99528(19) 0.0170(4) Uani 1 1 d .
C11 C 0.2385(4) 1.0672(3) 0.8957(2) 0.0165(5) Uani 1 1 d .
N4 N 0.2475(3) 0.9201(3) 0.9068(2) 0.0191(5) Uani 1 1 d .
C12 C 0.2305(5) 1.4222(3) 1.1034(3) 0.0231(6) Uani 1 1 d .
H1 H 0.430(4) 0.705(3) 0.293(3) 0.013(7) Uiso 1 1 d .
H3 H 0.164(4) 0.902(3) 0.587(3) 0.016(7) Uiso 1 1 d .
H5 H 0.267(5) 0.891(4) 0.982(3) 0.028(8) Uiso 1 1 d .
H2 H 0.168(5) 1.032(4) 0.421(3) 0.020(7) Uiso 1 1 d .
H6 H 0.249(5) 1.137(4) 1.067(3) 0.022(8) Uiso 1 1 d .
H8 H 0.218(5) 1.480(4) 0.873(3) 0.028(8) Uiso 1 1 d .
H9 H 0.104(6) 0.315(5) 0.359(3) 0.043(11) Uiso 1 1 d .
H7 H 0.208(5) 1.292(4) 0.704(3) 0.023(8) Uiso 1 1 d .
H4 H 0.244(5) 0.853(4) 0.840(3) 0.025(8) Uiso 1 1 d .
H10 H 0.230(6) 0.237(5) 0.324(4) 0.041(10) Uiso 1 1 d .
H11 H 0.352(5) 1.431(4) 1.174(3) 0.024(8) Uiso 1 1 d .
H12 H 0.236(6) 1.536(5) 1.092(3) 0.039(9) Uiso 1 1 d .
H13 H 0.104(6) 1.370(4) 1.121(3) 0.037(9) Uiso 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Zn O1 180.000(1) 2_666 .
O1 Zn N1 79.45(7) 2_666 2_666
O1 Zn N1 100.55(7) . 2_666
O1 Zn N1 100.55(7) 2_666 .
O1 Zn N1 79.45(7) . .
N1 Zn N1 180.000(1) 2_666 .
O1 Zn OW1 89.01(7) 2_666 .
O1 Zn OW1 90.99(7) . .
N1 Zn OW1 88.49(7) 2_666 .
N1 Zn OW1 91.51(7) . .
O1 Zn OW1 90.99(7) 2_666 2_666
O1 Zn OW1 89.01(7) . 2_666
N1 Zn OW1 91.51(7) 2_666 2_666
N1 Zn OW1 88.49(7) . 2_666
OW1 Zn OW1 180.0 . 2_666
C1 O1 Zn 115.95(15) . .
O2 C1 O1 125.2(2) . .
O2 C1 C2 118.4(2) . .
O1 C1 C2 116.3(2) . .
N1 C2 C3 121.0(2) . .
N1 C2 C1 115.8(2) . .
C3 C2 C1 123.2(2) . .
C4 C3 C2 119.1(2) . .
C3 C4 C5 119.1(2) . .
C4 C5 C6 118.0(2) . .
C4 C5 C7 123.5(2) . .
C6 C5 C7 118.4(2) . .
N1 C6 C5 122.3(2) . .
C6 N1 C2 120.2(2) . .
C6 N1 Zn 127.83(16) . .
C2 N1 Zn 111.86(15) . .
O3 C7 O4 125.5(2) . .
O3 C7 C5 116.0(2) . .
O4 C7 C5 118.5(2) . .
C8 N2 C11 116.2(2) . .
N2 C8 C9 124.8(2) . .
C10 C9 C8 117.5(2) . .
C9 C10 N3 118.2(2) . .
C9 C10 C12 125.1(2) . .
N3 C10 C12 116.7(2) . .
C11 N3 C10 121.5(2) . .
N4 C11 N2 119.6(2) . .
N4 C11 N3 118.6(2) . .
N2 C11 N3 121.8(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn O1 2.0733(16) 2_666
Zn O1 2.0733(16) .
Zn N1 2.1086(19) 2_666
Zn N1 2.1086(19) .
Zn OW1 2.1671(17) .
Zn OW1 2.1671(17) 2_666
O1 C1 1.264(3) .
O2 C1 1.252(3) .
C1 C2 1.523(3) .
C2 N1 1.342(3) .
C2 C3 1.391(3) .
C3 C4 1.391(3) .
C4 C5 1.394(3) .
C5 C6 1.395(3) .
C5 C7 1.514(3) .
C6 N1 1.325(3) .
C7 O3 1.244(3) .
C7 O4 1.276(3) .
N2 C8 1.331(3) .
N2 C11 1.350(3) .
C8 C9 1.393(4) .
C9 C10 1.362(4) .
C10 N3 1.367(3) .
C10 C12 1.490(4) .
N3 C11 1.356(3) .
C11 N4 1.326(3) .
