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 ?