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#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2014412.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_2014412
_journal_name_full 'Acta Crystallographica, Section C'
_journal_year 2006
_journal_volume 62
_journal_page_first m56
_journal_page_last m59
_publ_section_title
;
Two one-dimensional zinc(II) coordination polymers:
catena-poly[[bis(pentane-2,4-dionato-\k^2^O,O')zinc]-\m-
1,4-bis(x-pyridyl)-2,3-diazabuta-1,3-diene] (x = 3, 4)
;
loop_
_publ_author_name
"Juan Granifo"
"Mar\'ia Teresa Garland"
"Ricardo Baggio"
_chemical_formula_moiety 'C22 H24 N4 O4 Zn'
_chemical_formula_sum 'C22 H24 N4 O4 Zn'
_chemical_formula_iupac '[Zn (C5 H7 O2)2 (C12 H10 N4)]'
_chemical_formula_weight 473.82
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_space_group_name_Hall '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a 6.3525(8)
_cell_length_b 9.0459(11)
_cell_length_c 10.3907(12)
_cell_angle_alpha 84.282(2)
_cell_angle_beta 72.332(2)
_cell_angle_gamma 89.558(2)
_cell_volume 565.94(12)
_cell_formula_units_Z 1
_cell_measurement_temperature 273(2)
_exptl_crystal_density_diffrn 1.390
_diffrn_ambient_temperature 273(2)
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 0.5000 0.5000 0.5000 0.03504(14) Uani d S 1 . . Zn
C1 -0.1060(3) 0.1952(2) 0.8561(2) 0.0407(4) Uani d . 1 . . C
C2 -0.1242(3) 0.2353(2) 0.7280(2) 0.0398(4) Uani d . 1 . . C
H2 -0.2467 0.2042 0.7056 0.048 Uiso calc R 1 . . H
C3 0.0393(3) 0.3210(2) 0.6346(2) 0.0386(4) Uani d . 1 . . C
H3 0.0235 0.3474 0.5492 0.046 Uiso calc R 1 . . H
N4 0.2212(3) 0.36882(18) 0.65938(17) 0.0387(4) Uani d . 1 . . N
C5 0.2371(4) 0.3299(3) 0.7834(2) 0.0535(6) Uani d . 1 . . C
H5 0.3619 0.3616 0.8030 0.064 Uiso calc R 1 . . H
C6 0.0812(4) 0.2465(3) 0.8826(2) 0.0558(6) Uani d . 1 . . C
H6 0.0996 0.2239 0.9677 0.067 Uiso calc R 1 . . H
C7 -0.2679(4) 0.1010(2) 0.9614(2) 0.0466(5) Uani d . 1 . . C
H7 -0.2476 0.0824 1.0464 0.056 Uiso calc R 1 . . H
N8 -0.4348(3) 0.0437(2) 0.94153(17) 0.0470(4) Uani d . 1 . . N
C9 0.2218(5) 0.9280(3) 0.6075(3) 0.0703(8) Uani d . 1 . . C
H9A 0.2524 0.9743 0.5163 0.106 Uiso calc R 1 . . H
H9B 0.2607 0.9956 0.6626 0.106 Uiso calc R 1 . . H
H9C 0.0673 0.9021 0.6438 0.106 Uiso calc R 1 . . H
C10 0.3558(4) 0.7890(2) 0.6072(2) 0.0454(5) Uani d . 1 . . C
C11 0.4947(4) 0.7751(2) 0.6895(2) 0.0524(5) Uani d . 1 . . C
H11 0.5043 0.8559 0.7364 0.063 Uiso calc R 1 . . H
C12 0.6197(3) 0.6526(2) 0.7082(2) 0.0418(4) Uani d . 1 . . C
C13 0.7438(5) 0.6523(3) 0.8102(3) 0.0672(7) Uani d . 1 . . C
H13A 0.6896 0.5717 0.8800 0.101 Uiso calc R 1 . . H
H13B 0.7228 0.7447 0.8500 0.101 Uiso calc R 1 . . H
H13C 0.8983 0.6402 0.7660 0.101 Uiso calc R 1 . . H
O14 0.6379(2) 0.53697(15) 0.64704(14) 0.0391(3) Uani d . 1 . . O
O15 0.3299(2) 0.69470(15) 0.53251(15) 0.0437(3) Uani d . 1 . . O
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Zn1 0.0363(2) 0.03266(19) 0.0397(2) 0.00054(12) -0.01659(14) -0.00451(13)
C1 0.0394(11) 0.0405(10) 0.0403(10) -0.0059(8) -0.0102(8) -0.0007(8)
C2 0.0328(10) 0.0432(10) 0.0450(11) -0.0021(8) -0.0146(8) -0.0024(8)
C3 0.0343(10) 0.0419(10) 0.0400(10) 0.0005(8) -0.0137(8) 0.0015(8)
N4 0.0364(9) 0.0398(8) 0.0408(9) -0.0044(7) -0.0140(7) 0.0002(7)
C5 0.0512(13) 0.0625(14) 0.0499(12) -0.0218(11) -0.0238(10) 0.0078(11)
C6 0.0578(14) 0.0729(16) 0.0399(11) -0.0206(12) -0.0237(10) 0.0091(11)
C7 0.0490(12) 0.0512(12) 0.0367(10) -0.0086(10) -0.0106(9) 0.0021(9)
N8 0.0454(10) 0.0503(10) 0.0402(9) -0.0142(8) -0.0080(8) 0.0049(8)
C9 0.0771(19) 0.0475(13) 0.090(2) 0.0209(13) -0.0280(15) -0.0169(13)
C10 0.0458(12) 0.0386(10) 0.0478(12) 0.0039(9) -0.0086(9) -0.0039(9)
C11 0.0645(14) 0.0454(12) 0.0536(13) 0.0061(10) -0.0224(11) -0.0204(10)
C12 0.0414(11) 0.0477(11) 0.0365(10) -0.0057(9) -0.0119(8) -0.0059(8)
C13 0.0767(18) 0.0750(17) 0.0669(17) 0.0055(14) -0.0426(15) -0.0228(14)
O14 0.0406(7) 0.0385(7) 0.0429(7) -0.0008(6) -0.0193(6) -0.0049(6)
O15 0.0456(8) 0.0397(7) 0.0511(8) 0.0076(6) -0.0218(7) -0.0069(6)
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 O14 2_666 2.0328(13) ?
Zn1 O14 . 2.0328(13) y
Zn1 O15 . 2.0617(13) y
Zn1 O15 2_666 2.0617(13) ?
Zn1 N4 . 2.2689(17) y
Zn1 N4 2_666 2.2689(17) ?
C1 C2 . 1.383(3) ?
C1 C6 . 1.392(3) ?
C1 C7 . 1.458(3) ?
C2 C3 . 1.369(3) ?
C2 H2 . 0.9300 ?
C3 N4 . 1.341(2) ?
C3 H3 . 0.9300 ?
N4 C5 . 1.335(3) ?
C5 C6 . 1.360(3) ?
C5 H5 . 0.9300 ?
C6 H6 . 0.9300 ?
C7 N8 . 1.264(3) ?
C7 H7 . 0.9300 ?
N8 N8 2_457 1.413(3) ?
C9 C10 . 1.512(3) ?
C9 H9A . 0.9600 ?
C9 H9B . 0.9600 ?
C9 H9C . 0.9600 ?
C10 O15 . 1.252(2) ?
C10 C11 . 1.400(3) ?
C11 C12 . 1.390(3) ?
C11 H11 . 0.9300 ?
C12 O14 . 1.264(2) ?
C12 C13 . 1.501(3) ?
C13 H13A . 0.9600 ?
C13 H13B . 0.9600 ?
C13 H13C . 0.9600 ?
_cod_database_code 2014412