data_2012313 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 1251 _journal_page_last 1252 _publ_section_title ; Twinned dichlorobis(2,6-dichloropyrazine-N^4^)zinc(II) ; loop_ _publ_author_name 'Hu, Chunhua' 'Englert, Ulli' _chemical_formula_moiety 'C8 H4 Cl6 N4 Zn' _chemical_formula_sum 'C8 H4 Cl6 N4 Zn' _chemical_formula_iupac '[Zn Cl2 (C4 H2 Cl2 N2)2]' _chemical_formula_weight 434.22 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.4478(7) _cell_length_b 12.4880(8) _cell_length_c 15.6692(9) _cell_angle_alpha 75.9540(10) _cell_angle_beta 76.1340(10) _cell_angle_gamma 79.4380(10) _cell_volume 2273.7(2) _cell_formula_units_Z 6 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.903 _diffrn_ambient_temperature 293(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 .69780(3) .87835(3) .24338(3) .04852(12) Uani d . 1 . . Zn Zn2 .31282(3) .15000(3) .28837(3) .04466(11) Uani d . 1 . . Zn Zn3 .99635(3) .51099(3) .21669(3) .04580(12) Uani d . 1 . . Zn Cl1 .71674(9) .76978(9) .37249(7) .0674(3) Uani d . 1 . . Cl Cl2 .80248(8) .86944(9) .11061(7) .0664(3) Uani d . 1 . . Cl Cl3 .68225(13) 1.33685(10) .09425(9) .0955(4) Uani d . 1 . . Cl Cl4 .53836(12) 1.22161(10) .43821(8) .0930(4) Uani d . 1 . . Cl Cl5 .37496(10) .89265(11) .04109(7) .0832(4) Uani d . 1 . . Cl Cl6 .25755(9) .78485(11) .38853(7) .0770(3) Uani d . 1 . . Cl Cl7 .33155(9) .04644(8) .41871(7) .0612(3) Uani d . 1 . . Cl Cl8 .42443(8) .14275(8) .15803(6) .0568(3) Uani d . 1 . . Cl Cl9 .34596(10) .60185(9) .13283(7) .0717(3) Uani d . 1 . . Cl Cl10 .18459(11) .50373(9) .47549(7) .0810(4) Uani d . 1 . . Cl Cl11 -.02003(11) .25743(11) .08050(8) .0898(4) Uani d . 1 . . Cl Cl12 -.13942(9) .08871(11) .41955(7) .0756(3) Uani d . 1 . . Cl Cl13 .99787(9) .39144(8) .34470(7) .0576(3) Uani d . 1 . . Cl Cl14 1.10453(9) .49922(9) .08680(7) .0657(3) Uani d . 1 . . Cl Cl15 1.07935(11) .95749(9) .10210(8) .0834(4) Uani d . 1 . . Cl Cl16 .97284(10) .80013(10) .44686(7) .0798(4) Uani d . 1 . . Cl Cl17 .64420(9) .67235(10) .02764(7) .0741(3) Uani d . 1 . . Cl Cl18 .53714(9) .53455(10) .37272(8) .0798(4) Uani d . 1 . . Cl N1 .6746(2) 1.0437(2) .2562(2) .0471(8) Uani d . 1 . . N N2 .6161(3) 1.2652(3) .2662(2) .0625(9) Uani d . 1 . . N N3 .5395(2) .8608(2) .23055(19) .0417(7) Uani d . 1 . . N N4 .3269(3) .8406(3) .2159(2) .0531(8) Uani d . 1 . . N N5 .3029(2) .3157(2) .29860(19) .0422(7) Uani d . 1 . . N N6 .2689(3) .5382(2) .3049(2) .0520(8) Uani d . 1 . . N N7 .1527(2) .1465(2) .2706(2) .0438(7) Uani d . 1 . . N N8 -.0667(3) .1695(3) .2509(2) .0526(8) Uani d . 1 . . N N9 1.0172(2) .6626(2) .24006(19) .0427(7) Uani d . 1 . . N N10 1.0256(3) .8688(3) .2731(2) .0557(8) Uani d . 1 . . N N11 .8283(2) .5395(2) .20641(19) .0448(7) Uani d . 1 . . N N12 .6051(3) .5992(3) .2001(2) .0536(8) Uani d . 1 . . N C1 .6939(3) 1.1248(3) .1838(3) .0548(10) Uani d . 1 . . C H1 .7303 1.1062 .1255 .071 Uiso calc R 1 . . H C2 .6631(3) 1.2341(3) .1903(3) .0569(11) Uani d . 1 . . C C3 .5997(3) 1.1846(3) .3372(3) .0562(10) Uani d . 1 . . C C4 .6278(3) 1.0733(3) .3348(3) .0529(10) Uani d . 1 . . C H4 .6138 1.0163 .3901 .069 Uiso calc R 1 . . H C5 .5130(3) .8786(3) .1509(2) .0441(9) Uani d . 1 . . C H5 .5688 .8995 .0960 .057 Uiso calc R 1 . . H C6 .4071(3) .8679(3) .1452(2) .0484(9) Uani d . 1 . . C C7 .3567(3) .8227(3) .2940(2) .0478(9) Uani d . 1 . . C C8 .4614(3) .8325(3) .3040(2) .0472(9) Uani d . 1 . . C H8 .4782 .8191 .3640 .061 Uiso calc R 1 . . H C9 .3279(3) .3931(3) .2241(2) .0474(9) Uani d . 1 . . C H9 .3575 .3712 .1660 .062 Uiso calc R 1 . . H C10 .3120(3) .5036(3) .2291(2) .0462(9) Uani d . 1 . . C C11 .2457(3) .4607(3) .3762(2) .0484(9) Uani d . 1 . . C C12 .2633(3) .3481(3) .3764(2) .0449(9) Uani d . 1 . . C H12 .2469 .2932 .4326 .058 Uiso calc R 1 . . H C13 .1243(3) .1909(3) .1906(3) .0530(10) Uani d . 1 . . C H13 .1815 .2160 .1379 .069 Uiso calc R 1 . . H C14 .0158(3) .2011(3) .1828(3) .0540(10) Uani d . 1 . . C C15 -.0360(3) .1263(3) .3287(2) .0464(9) Uani d . 1 . . C C16 .0727(3) .1132(3) .3398(2) .0443(9) Uani d . 1 . . C H16 .0907 .0792 .3989 .058 Uiso calc R 1 . . H C17 1.0447(3) .7472(3) .1734(2) .0483(9) Uani d . 1 . . C H17 1.0627 .7373 .1112 .063 Uiso calc R 1 . . H C18 1.0480(3) .8490(3) .1909(3) .0504(10) Uani d . 1 . . C C19 1.0007(3) .7828(3) .3380(3) .0505(10) Uani d . 1 . . C C20 .9948(3) .6794(3) .3242(2) .0456(9) Uani d . 1 . . C H20 .9745 .6186 .3754 .059 Uiso calc R 1 . . H C21 .7970(3) .5831(3) .1287(2) .0464(9) Uani d . 1 . . C H21 .8529 .5945 .0726 .060 Uiso calc R 1 . . H C22 .6851(3) .6122(3) .1277(3) .0500(10) Uani d . 1 . . C C23 .6386(3) .5530(3) .2760(3) .0512(10) Uani d . 1 . . C C24 .7491(3) .5231(3) .2812(3) .0513(10) Uani d . 1 . . C H24 .7698 .4898 .3394 .067 Uiso calc R 1 . . H 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 .0427(3) .0440(2) .0577(3) -.00338(19) -.0124(2) -.0081(2) Zn2 .0441(3) .0397(2) .0465(3) -.00325(19) -.0053(2) -.0076(2) Zn3 .0494(3) .0440(2) .0455(3) .0009(2) -.0132(2) -.0141(2) Cl1 .0674(7) .0678(7) .0636(7) -.0012(6) -.0266(6) .0001(6) Cl2 .0498(6) .0742(7) .0678(7) -.0065(5) .0024(5) -.0160(6) Cl3 .1446(13) .0554(7) .0773(9) -.0239(7) -.0212(8) .0094(6) Cl4 .1363(12) .0781(8) .0651(8) .0123(8) -.0284(8) -.0282(7) Cl5 .0848(8) .1192(10) .0502(7) -.0306(7) -.0270(6) -.0008(7) Cl6 .0692(7) .1116(9) .0542(7) -.0437(7) .0138(5) -.0276(7) Cl7 .0709(7) .0541(6) .0521(6) -.0095(5) -.0140(5) .0033(5) Cl8 .0536(6) .0572(6) .0504(6) .0039(5) .0003(5) -.0131(5) Cl9 .1060(9) .0579(6) .0510(6) -.0336(6) -.0150(6) .0049(5) Cl10 .1290(11) .0618(7) .0473(7) -.0117(7) -.0017(7) -.0190(5) Cl11 .1017(10) .1114(10) .0609(8) -.0313(8) -.0413(7) .0105(7) Cl12 .0508(6) .1122(9) .0586(7) -.0246(6) .0002(5) -.0092(6) Cl13 .0718(7) .0451(5) .0540(6) .0029(5) -.0216(5) -.0061(5) Cl14 .0668(7) .0786(7) .0540(6) -.0065(6) -.0019(5) -.0307(6) Cl15 .1020(10) .0591(7) .0849(9) -.0280(6) -.0241(7) .0109(6) Cl16 .0837(8) .1051(9) .0636(7) -.0230(7) .0006(6) -.0494(7) Cl17 .0694(7) .0970(9) .0537(7) .0147(6) -.0266(5) -.0167(6) Cl18 .0634(7) .0951(9) .0660(8) -.0119(6) .0049(6) -.0054(7) N1 .0476(19) .0442(18) .054(2) -.0073(14) -.0197(16) -.0082(16) N2 .081(3) .046(2) .065(2) -.0041(18) -.031(2) -.0092(19) N3 .0402(17) .0398(16) .0445(19) -.0038(13) -.0068(14) -.0103(14) N4 .046(2) .058(2) .057(2) -.0107(16) -.0085(17) -.0149(17) N5 .0417(17) .0395(17) .0426(18) -.0069(13) -.0061(14) -.0046(14) N6 .068(2) .0454(18) .045(2) -.0092(16) -.0144(17) -.0107(16) N7 .0473(18) .0408(17) .0426(19) -.0084(14) -.0070(15) -.0073(14) N8 .056(2) .056(2) .052(2) -.0139(16) -.0170(17) -.0124(17) N9 .0433(18) .0394(17) .0439(19) .0005(13) -.0102(14) -.0086(15) N10 .054(2) .053(2) .066(2) -.0078(16) -.0142(18) -.0223(19) N11 .0468(19) .0438(17) .0442(19) -.0017(14) -.0104(15) -.0121(15) N12 .051(2) .056(2) .055(2) -.0016(16) -.0161(17) -.0136(17) C1 .060(3) .053(3) .052(3) -.012(2) -.015(2) -.005(2) C2 .072(3) .043(2) .060(3) -.013(2) -.023(2) -.003(2) C3 .064(3) .055(3) .057(3) .002(2) -.029(2) -.016(2) C4 .058(3) .052(2) .054(3) -.008(2) -.023(2) -.008(2) C5 .045(2) .041(2) .042(2) -.0063(17) -.0037(17) -.0059(17) C6 .051(2) .050(2) .044(2) -.0077(18) -.0109(19) -.0089(18) C7 .044(2) .053(2) .046(2) -.0144(18) .0046(18) -.0171(19) C8 .053(2) .046(2) .042(2) -.0069(18) -.0060(19) -.0118(18) C9 .049(2) .049(2) .044(2) -.0069(18) -.0064(18) -.0130(19) C10 .052(2) .045(2) .040(2) -.0131(18) -.0094(18) .0008(18) C11 .059(2) .048(2) .041(2) -.0084(19) -.0122(19) -.0108(19) C12 .051(2) .046(2) .036(2) -.0052(18) -.0094(17) -.0054(17) C13 .057(3) .055(2) .046(2) -.012(2) -.005(2) -.011(2) C14 .062(3) .056(2) .049(3) -.012(2) -.018(2) -.010(2) C15 .042(2) .052(2) .046(2) -.0118(18) -.0048(18) -.0138(19) C16 .046(2) .045(2) .041(2) -.0064(17) -.0078(18) -.0097(17) C17 .051(2) .050(2) .044(2) -.0004(18) -.0131(18) -.0096(19) C18 .044(2) .044(2) .060(3) -.0045(17) -.0151(19) -.003(2) C19 .040(2) .063(3) .050(2) -.0036(19) -.0063(18) -.022(2) C20 .046(2) .049(2) .043(2) -.0042(17) -.0075(17) -.0140(18) C21 .054(2) .047(2) .040(2) -.0015(18) -.0120(18) -.0143(18) C22 .058(3) .049(2) .048(2) .0042(19) -.019(2) -.0186(19) C23 .052(3) .046(2) .053(3) -.0095(19) -.002(2) -.0118(19) C24 .058(3) .054(2) .042(2) -.005(2) -.014(2) -.0079(19) 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 N1 . 2.084(3) yes Zn1 N3 . 2.084(3) yes Zn2 N5 . 2.094(3) yes Zn2 N7 . 2.086(3) yes Zn3 N9 . 2.085(3) yes Zn3 N11 . 2.095(3) yes Zn1 Cl1 . 2.1833(11) yes Zn1 Cl2 . 2.1905(11) yes Zn2 Cl7 . 2.1757(10) yes Zn2 Cl8 . 2.1894(10) yes Zn3 Cl13 . 2.1924(10) yes Zn3 Cl14 . 2.1764(11) yes Cl3 C2 . 1.723(4) no Cl4 C3 . 1.718(4) no Cl5 C6 . 1.714(4) no Cl6 C7 . 1.714(4) no Cl9 C10 . 1.716(3) no Cl10 C11 . 1.725(4) no Cl11 C14 . 1.716(4) no Cl12 C15 . 1.709(4) no Cl15 C18 . 1.715(4) no Cl16 C19 . 1.716(4) no Cl17 C22 . 1.718(4) no Cl18 C23 . 1.721(4) no N1 C1 . 1.331(4) no N1 C4 . 1.338(4) no N2 C2 . 1.310(5) no N2 C3 . 1.309(5) no N3 C5 . 1.324(4) no N3 C8 . 1.337(4) no N4 C7 . 1.318(4) no N4 C6 . 1.323(4) no N5 C12 . 1.330(4) no N5 C9 . 1.335(4) no N6 C11 . 1.302(4) no N6 C10 . 1.321(4) no N7 C16 . 1.325(4) no N7 C13 . 1.344(4) no N8 C15 . 1.324(4) no N8 C14 . 1.329(5) no N9 C17 . 1.323(4) no N9 C20 . 1.340(4) no N10 C19 . 1.313(5) no N10 C18 . 1.325(5) no N11 C21 . 1.326(4) no N11 C24 . 1.339(4) no N12 C22 . 1.316(5) no N12 C23 . 1.318(5) no C1 C2 . 1.370(5) no C1 H1 . .9800 no C3 C4 . 1.377(5) no C4 H4 . .9800 no C5 C6 . 1.375(5) no C5 H5 . .9800 no C7 C8 . 1.380(5) no C8 H8 . .9800 no C9 C10 . 1.376(5) no C9 H9 . .9800 no C11 C12 . 1.382(5) no C12 H12 . .9800 no C13 C14 . 1.366(5) no C13 H13 . .9800 no C15 C16 . 1.381(5) no C16 H16 . .9800 no C17 C18 . 1.373(5) no C17 H17 . .9800 no C19 C20 . 1.379(5) no C20 H20 . .9800 no C21 C22 . 1.377(5) no C21 H21 . .9800 no C23 C24 . 1.374(5) no C24 H24 . .9800 no