#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:25:55 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180434 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/03/7210319.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_7210319
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            'C40 H40 N6 O14 Zn'
_chemical_formula_weight         894.15
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.280(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.646(2)
_cell_length_b                   8.0603(3)
_cell_length_c                   16.7255(9)
_cell_measurement_reflns_used    2437
_cell_measurement_temperature    150
_cell_measurement_theta_max      28.7402
_cell_measurement_theta_min      4.1782
_cell_volume                     3704.4(4)
_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      150
_diffrn_detector_area_resol_mean 16.4547
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.860
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_sigmaI/netI    0.0756
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7542
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.80
_diffrn_reflns_theta_min         4.19
_diffrn_standards_interval_count infinity
_diffrn_standards_interval_time  infinity
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.747
_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_colour            yellow
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         4156
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0480
_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)+(0.0516P)²+2.4250P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1196
_reflns_number_gt                3082
_reflns_number_total             4156
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40743h.txt
_cod_data_source_block           MB35
_cod_original_cell_volume        3704.4(3)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7210319
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'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.09245(6) 0.7500 0.01704(15) Uani 1 2 d S
O1 O 0.63680(7) -0.1131(3) 0.61890(13) 0.0237(5) Uani 1 1 d .
O2 O 0.61898(7) 0.0278(3) 0.49310(13) 0.0245(5) Uani 1 1 d .
O3 O 0.45229(7) 0.2804(2) 0.67095(12) 0.0186(4) Uani 1 1 d .
O4 O 0.43315(7) 0.4339(2) 0.54893(13) 0.0209(5) Uani 1 1 d .
OW1 O 0.55259(8) -0.0908(3) 0.81347(15) 0.0225(5) Uani 1 1 d .
OW2 O 0.59972(9) -0.4240(3) 0.63944(16) 0.0309(5) Uani 1 1 d .
OW3 O 0.54693(9) -0.3995(3) 0.74046(18) 0.0312(6) Uani 1 1 d .
C1 C 0.61239(10) -0.0108(4) 0.56062(19) 0.0179(6) Uani 1 1 d .
C2 C 0.57122(10) 0.0791(3) 0.56895(18) 0.0151(6) Uani 1 1 d .
C3 C 0.54516(10) 0.2020(4) 0.50900(19) 0.0192(6) Uani 1 1 d .
C4 C 0.50750(11) 0.2819(4) 0.51762(19) 0.0208(6) Uani 1 1 d .
C5 C 0.49742(10) 0.2396(3) 0.58794(18) 0.0157(6) Uani 1 1 d .
N1 N 0.52252(8) 0.1206(3) 0.64680(15) 0.0153(5) Uani 1 1 d .
C6 C 0.55833(10) 0.0425(4) 0.63687(19) 0.0170(6) Uani 1 1 d .
C7 C 0.45747(10) 0.3253(4) 0.60328(18) 0.0168(6) Uani 1 1 d .
N2 N 0.83158(9) 0.1224(4) 0.96254(19) 0.0215(6) Uani 1 1 d .
C8 C 0.79110(10) 0.0813(3) 0.96649(18) 0.0166(6) Uani 1 1 d .
C9 C 0.74501(10) 0.1452(3) 0.90228(18) 0.0170(6) Uani 1 1 d .
C10 C 0.74021(11) 0.2436(4) 0.82880(19) 0.0216(6) Uani 1 1 d .
C11 C 0.69611(12) 0.3028(4) 0.7696(2) 0.0246(7) Uani 1 1 d .
C12 C 0.65431(11) 0.2678(4) 0.7813(2) 0.0234(7) Uani 1 1 d .
C13 C 0.65734(11) 0.1731(4) 0.85144(19) 0.0202(6) Uani 1 1 d .
C14 C 0.70266(10) 0.1107(3) 0.91288(18) 0.0163(6) Uani 1 1 d .
N3 N 0.70561(9) 0.0164(3) 0.98263(15) 0.0168(5) Uani 1 1 d .
C15 C 0.74778(10) -0.0563(3) 1.04100(18) 0.0170(6) Uani 1 1 d .
C16 C 0.74745(11) -0.1616(4) 1.10843(19) 0.0203(6) Uani 1 1 d .
C17 C 0.78928(12) -0.2398(4) 1.1650(2) 0.0232(7) Uani 1 1 d .
C18 C 0.83262(12) -0.2152(4) 1.1575(2) 0.0236(7) Uani 1 1 d .
C19 C 0.83377(10) -0.1111(4) 1.09448(19) 0.0200(6) Uani 1 1 d .
C20 C 0.79133(10) -0.0295(3) 1.03387(18) 0.0162(6) Uani 1 1 d .
H2 H 0.8583(11) 0.082(4) 0.998(2) 0.016(8) Uiso 1 1 d .
H1 H 0.8312(11) 0.193(4) 0.927(2) 0.022(9) Uiso 1 1 d .
H3 H 0.5532(10) 0.232(3) 0.4608(19) 0.014(4) Uiso 1 1 d .
H4 H 0.7176(10) -0.180(4) 1.1112(19) 0.017(7) Uiso 1 1 d .
H5 H 0.8640(10) -0.102(3) 1.0890(19) 0.014(7) Uiso 1 1 d .
H6 H 0.4894(10) 0.379(3) 0.4769(19) 0.014(4) Uiso 1 1 d .
H7 H 0.5738(10) -0.045(4) 0.6755(19) 0.014(4) Uiso 1 1 d .
H8 H 0.7903(10) -0.316(4) 1.2085(19) 0.018(8) Uiso 1 1 d .
H9 H 0.6311(12) 0.150(4) 0.863(2) 0.029(9) Uiso 1 1 d .
H10 H 0.6937(11) 0.370(4) 0.726(2) 0.024(9) Uiso 1 1 d .
H11 H 0.6244(11) 0.310(4) 0.741(2) 0.022(8) Uiso 1 1 d .
H12 H 0.5729(14) -0.086(5) 0.868(3) 0.045(12) Uiso 1 1 d .
H13 H 0.8584(10) -0.275(4) 1.1959(19) 0.017(8) Uiso 1 1 d .
H14 H 0.6793(13) 0.000(4) 0.991(2) 0.036(10) Uiso 1 1 d .
H15 H 0.6165(15) -0.310(6) 0.644(3) 0.069(14) Uiso 1 1 d .
H16 H 0.5526(14) -0.186(5) 0.801(3) 0.045(13) Uiso 1 1 d .
H17 H 0.5643(17) -0.410(5) 0.711(3) 0.071(15) Uiso 1 1 d .
H18 H 0.5852(17) -0.449(6) 0.580(3) 0.078(16) Uiso 1 1 d .
H19 H 0.5466(17) -0.484(7) 0.768(3) 0.078(17) Uiso 1 1 d .
H20 H 0.7681(10) 0.272(3) 0.8202(19) 0.017(8) 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 0.0033 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'
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
OW1 Zn OW1 90.37(14) 2_656 .
OW1 Zn O3 170.33(7) 2_656 2_656
OW1 Zn O3 91.40(9) . 2_656
OW1 Zn O3 91.40(9) 2_656 .
OW1 Zn O3 170.33(7) . .
O3 Zn O3 88.45(11) 2_656 .
OW1 Zn N1 96.71(8) 2_656 .
OW1 Zn N1 91.90(8) . .
O3 Zn N1 92.74(8) 2_656 .
O3 Zn N1 78.45(8) . .
OW1 Zn N1 91.90(8) 2_656 2_656
OW1 Zn N1 96.71(8) . 2_656
O3 Zn N1 78.45(8) 2_656 2_656
O3 Zn N1 92.74(8) . 2_656
N1 Zn N1 167.79(13) . 2_656
C7 O3 Zn 116.05(17) . .
Zn OW1 H12 123(3) . .
Zn OW1 H16 130(3) . .
H12 OW1 H16 104(4) . .
H15 OW2 H18 106(4) . .
H17 OW3 H19 114(4) . .
O1 C1 O2 125.6(3) . .
O1 C1 C2 118.8(2) . .
O2 C1 C2 115.6(2) . .
C3 C2 C6 117.6(2) . .
C3 C2 C1 120.9(2) . .
C6 C2 C1 121.6(3) . .
C4 C3 C2 119.9(3) . .
C4 C3 H3 119.9(16) . .
C2 C3 H3 120.2(16) . .
C3 C4 C5 118.9(3) . .
C3 C4 H6 121.2(16) . .
C5 C4 H6 119.6(16) . .
N1 C5 C4 121.8(3) . .
N1 C5 C7 116.2(2) . .
C4 C5 C7 122.0(3) . .
C6 N1 C5 118.6(2) . .
C6 N1 Zn 128.80(19) . .
C5 N1 Zn 112.49(17) . .
N1 C6 C2 123.2(3) . .
N1 C6 H7 117.7(17) . .
C2 C6 H7 119.0(17) . .
O4 C7 O3 125.7(2) . .
O4 C7 C5 117.5(2) . .
O3 C7 C5 116.8(2) . .
C8 N2 H2 121(2) . .
C8 N2 H1 120(2) . .
H2 N2 H1 119(3) . .
N2 C8 C20 121.3(3) . .
N2 C8 C9 120.6(3) . .
C20 C8 C9 118.1(2) . .
C14 C9 C10 118.1(3) . .
C14 C9 C8 119.3(2) . .
C10 C9 C8 122.6(3) . .
C11 C10 C9 121.1(3) . .
C11 C10 H20 118.2(17) . .
C9 C10 H20 120.7(17) . .
C10 C11 C12 120.0(3) . .
C10 C11 H10 120(2) . .
C12 C11 H10 119(2) . .
C13 C12 C11 120.7(3) . .
C13 C12 H11 120.3(19) . .
C11 C12 H11 119.0(19) . .
C12 C13 C14 119.8(3) . .
C12 C13 H9 124(2) . .
C14 C13 H9 117(2) . .
N3 C14 C13 119.7(3) . .
N3 C14 C9 120.1(2) . .
C13 C14 C9 120.2(3) . .
C14 N3 C15 122.5(2) . .
C14 N3 H14 120(2) . .
C15 N3 H14 118(2) . .
N3 C15 C20 120.5(3) . .
N3 C15 C16 119.4(2) . .
C20 C15 C16 120.0(3) . .
C17 C16 C15 119.6(3) . .
C17 C16 H4 121.5(18) . .
C15 C16 H4 118.8(18) . .
C16 C17 C18 120.6(3) . .
C16 C17 H8 122.4(18) . .
C18 C17 H8 117.0(18) . .
C19 C18 C17 120.5(3) . .
C19 C18 H13 124.3(19) . .
C17 C18 H13 115.2(18) . .
C18 C19 C20 120.9(3) . .
C18 C19 H5 118.3(16) . .
C20 C19 H5 120.6(17) . .
C15 C20 C19 118.4(3) . .
C15 C20 C8 119.1(3) . .
C19 C20 C8 122.5(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn OW1 2.095(2) 2_656
Zn OW1 2.095(2) .
Zn O3 2.114(2) 2_656
Zn O3 2.1140(19) .
Zn N1 2.136(2) .
Zn N1 2.136(2) 2_656
O1 C1 1.243(3) .
O2 C1 1.271(3) .
O3 C7 1.263(3) .
O4 C7 1.244(3) .
OW1 H12 0.85(4) .
OW1 H16 0.79(4) .
OW2 H15 1.04(5) .
OW2 H18 0.91(5) .
OW3 H17 0.88(5) .
OW3 H19 0.82(5) .
C1 C2 1.514(4) .
C2 C3 1.384(4) .
C2 C6 1.390(4) .
C3 C4 1.384(4) .
C3 H3 0.97(3) .
C4 C5 1.385(4) .
C4 H6 1.02(3) .
C5 N1 1.345(3) .
C5 C7 1.523(4) .
N1 C6 1.338(3) .
C6 H7 0.93(3) .
N2 C8 1.314(3) .
N2 H2 0.84(3) .
N2 H1 0.82(3) .
C8 C20 1.436(4) .
C8 C9 1.439(4) .
C9 C14 1.413(4) .
C9 C10 1.415(4) .
C10 C11 1.360(4) .
C10 H20 0.96(3) .
C11 C12 1.408(4) .
C11 H10 0.89(3) .
C12 C13 1.368(4) .
C12 H11 0.93(3) .
C13 C14 1.405(4) .
C13 H9 0.92(3) .
C14 N3 1.361(4) .
N3 C15 1.360(4) .
N3 H14 0.88(4) .
C15 C20 1.408(4) .
C15 C16 1.415(4) .
C16 C17 1.365(4) .
C16 H4 0.95(3) .
C17 C18 1.402(4) .
C17 H8 0.94(3) .
C18 C19 1.360(4) .
C18 H13 0.90(3) .
C19 C20 1.409(4) .
C19 H5 0.97(3) .
