#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2011692.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_2011692 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 31 _journal_page_last 32 _publ_section_title ; {Bis-(N,N'-dimethylformamide-O)-\m[N,N'-bis(salicylidene)-1,3-propanediaminato -N,N',O,O']nickel(II)}dibromo zinc(II) ; _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _[local]_cod_cif_authors_sg_H-M 'C c' loop_ _publ_author_name 'Ar\?ic\?i, Cengiz' 'Svoboda, Ingrid' 'Sar\?i, Musa' 'Atakol, Orhan' 'Fuess, Hartmut' _chemical_formula_moiety 'C23 H30 Br2 N4 Ni O4 Zn' _chemical_formula_sum 'C23 H30 Br2 N4 Ni O4 Zn' _chemical_formula_iupac '[NiZnBr2 (C3 H7 NO)2 (C17 H16 N2 O2 )]' _chemical_formula_weight 710.39 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' 'x,-y,z+1/2' 'x+1/2,y+1/2,z' 'x+1/2,1/2-y,z+1/2' _cell_length_a 10.518(3) _cell_length_b 15.180(8) _cell_length_c 17.618(6) _cell_angle_alpha 90.000 _cell_angle_beta 98.85(2) _cell_angle_gamma 90.000 _cell_volume 2779.5(19) _cell_formula_units_Z 4 _cell_measurement_temperature 295 _exptl_crystal_density_diffrn 1.698 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy _atom_site_type_symbol Ni .64193(7) .91396(5) .77186(4) .0396(2) Ueq . . 1.000 Ni Zn .79252(7) .81928(5) .65962(4) .0446(2) Ueq . . 1.000 Zn Br1 .91548(10) .90540(7) .58790(5) .0800(3) Ueq . . 1.000 Br Br2 .79871(9) .66467(5) .64511(5) .0710(3) Ueq . . 1.000 Br O1 .6151(4) .8620(3) .6653(3) .0457(10) Ueq . . 1.000 O O2 .8143(5) .8580(3) .7688(2) .0454(10) Ueq . . 1.000 O O3 .7040(6) 1.0340(3) .7270(3) .0574(12) Ueq . . 1.000 O O4 .5741(5) .7978(3) .8213(3) .0544(11) Ueq . . 1.000 O N1 .7040(7) .9582(4) .8796(3) .0531(14) Ueq . . 1.000 N N2 .4576(6) .9561(4) .7579(4) .0534(13) Ueq . . 1.000 N N3 .6839(7) 1.1356(4) .6319(4) .061(2) Ueq . . 1.000 N N4 .5303(6) .6523(4) .8212(4) .0503(13) Ueq . . 1.000 N C1 .9189(7) .8569(4) .8206(4) .0462(14) Ueq . . 1.000 C C2 1.0312(9) .8186(6) .8040(6) .069(2) Ueq . . 1.000 C C3 1.1428(11) .8190(8) .8592(7) .091(3) Ueq . . 1.000 C C4 1.1453(11) .8578(9) .9282(6) .090(3) Ueq . . 1.000 C C5 1.0365(10) .8951(7) .9466(5) .073(2) Ueq . . 1.000 C C6 .9197(8) .8969(5) .8930(4) .053(2) Ueq . . 1.000 C C7 .8141(8) .9425(5) .9179(4) .056(2) Ueq . . 1.000 C C8 .6115(10) 1.0097(6) .9166(6) .072(2) Ueq . . 1.000 C C9 .4781(10) .9760(6) .8999(5) .072(2) Ueq . . 1.000 C C10 .4093(10) 1.0030(7) .8205(5) .075(2) Ueq . . 1.000 C C11 .3761(8) .9422(5) .6977(5) .061(2) Ueq . . 1.000 C C12 .3945(7) .9007(4) .6267(4) .051(2) Ueq . . 1.000 C C13 .2887(9) .8975(6) .5682(7) .073(3) Ueq . . 1.000 C C14 .2951(10) .8574(6) .4976(6) .075(3) Ueq . . 1.000 C C15 .4067(11) .8192(6) .4865(5) .072(3) Ueq . . 1.000 C C16 .5134(9) .8201(4) .5412(4) .055(2) Ueq . . 1.000 C C17 .5101(7) .8610(4) .6121(4) .0441(14) Ueq . . 1.000 C C18 .5848(7) .7228(5) .7965(4) .051(2) Ueq . . 1.000 C C19 .6484(7) 1.0667(5) .6678(4) .054(2) Ueq . . 1.000 C C20A .8243(3) 1.1555(4) .6412(3) .076(13) Ueq . . .41(8) C C20B .7722(7) 1.1948(3) .6711(3) .130(2) Ueq . . .59(8) C C21 .6097(11) 1.1721(6) .5622(6) .077(2) Uiso . . 1.000 C C22 .5507(11) .5661(5) .7894(7) .081(3) Uiso . . 1.000 C C23 .4509(10) .6556(6) .8796(6) .073(2) Ueq . . 1.000 C H2 1.0326 .7926 .7563 .0830 Uiso . . 1.000 H H3 1.2169 .7918 .8479 .1090 Uiso . . 1.000 H H4 1.2212 .8591 .9631 .1070 Uiso . . 1.000 H H5 1.0381 .9200 .9950 .0870 Uiso . . 1.000 H H7 .8279 .9632 .9682 .0670 Uiso . . 1.000 H H11 .2929 .9617 .6999 .0730 Uiso . . 1.000 H H13 .2115 .9228 .5766 .0880 Uiso . . 1.000 H H14 .2241 .8570 .4590 .0900 Uiso . . 1.000 H H15 .4109 .7913 .4400 .0860 Uiso . . 1.000 H H16 .5888 .7934 .5314 .0660 Uiso . . 1.000 H H18 .6347 .7154 .7578 .0610 Uiso . . 1.000 H H19 .5723 1.0395 .6459 .0640 Uiso . . 1.000 H H81 .6127 1.0704 .8993 .0860 Uiso . . 1.000 H H82 .6389 1.0093 .9717 .0860 Uiso . . 1.000 H H91 .4297 .9978 .9386 .0860 Uiso . . 1.000 H H92 .4798 .9122 .9032 .0860 Uiso . . 1.000 H H101 .3180 .9915 .8175 .0900 Uiso . . 1.000 H H102 .4203 1.0659 .8139 .0900 Uiso . . 1.000 H H201 .8525 1.1538 .5919 .0910 Uiso . . .41(8) H H202 .8611 1.1149 .6750 .0910 Uiso . . .41(8) H H203 .8310 1.2151 .6631 .0910 Uiso . . .41(8) H H204 .7287 1.2483 .6807 .1550 Uiso . . .59(8) H H205 .8379 1.2075 .6405 .1550 Uiso . . .59(8) H H206 .8106 1.1692 .7190 .1550 Uiso . . .59(8) H H211 .6538 1.2224 .5459 .0920 Uiso . . 1.000 H H212 .5263 1.1896 .5724 .0920 Uiso . . 1.000 H H213 .6002 1.1283 .5224 .0920 Uiso . . 1.000 H H221 .5044 .5226 .8137 .0970 Uiso . . 1.000 H H222 .6409 .5524 .7984 .0970 Uiso . . 1.000 H H223 .5204 .5664 .7352 .0970 Uiso . . 1.000 H H231 .4212 .5974 .8889 .0880 Uiso . . 1.000 H H232 .3784 .6932 .8634 .0880 Uiso . . 1.000 H H233 .4995 .6785 .9260 .0880 Uiso . . 1.000 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 _atom_site_aniso_type_symbol Ni .0392(4) .0380(3) .0424(4) .0006(3) .0091(3) .0014(3) Ni Zn .0451(4) .0500(4) .0394(3) .0040(3) .0090(3) .0100(3) Zn Br1 .0813(7) .0903(6) .0766(5) .0343(5) .0382(5) .0150(5) Br Br2 .0907(7) .0521(4) .0723(5) -.0017(3) .0195(5) .0196(4) Br O1 .038(2) .054(2) .045(2) -.001(2) .002(2) .007(2) O O2 .040(2) .059(2) .036(2) .000(2) .005(2) .006(2) O O3 .066(3) .045(2) .060(3) .011(2) .007(3) -.006(2) O O4 .061(3) .044(2) .060(3) .002(2) .016(2) -.008(2) O N1 .065(4) .045(3) .053(3) -.005(2) .021(3) -.009(3) N N2 .039(3) .055(3) .069(4) .004(3) .019(3) .008(3) N N3 .066(4) .047(3) .068(4) .018(3) .000(3) -.006(3) N N4 .040(3) .043(3) .068(4) .007(2) .005(3) -.003(2) N C1 .043(4) .048(3) .046(3) .014(3) .002(3) -.001(3) C C2 .049(5) .088(6) .067(5) .010(4) .001(4) .019(4) C C3 .052(5) .117(9) .096(8) .014(6) -.014(6) .016(5) C C4 .056(6) .138(9) .064(6) .022(6) -.024(5) -.012(6) C C5 .066(6) .091(6) .055(4) .010(4) -.011(4) -.022(5) C C6 .050(4) .056(4) .050(4) .008(3) .000(3) -.012(3) C C7 .063(5) .055(4) .046(3) -.003(3) .002(3) -.018(4) C C8 .082(6) .065(5) .072(5) -.025(4) .023(5) -.009(5) C C9 .082(6) .071(5) .071(5) -.010(4) .040(5) .003(5) C C10 .066(5) .088(6) .077(5) -.011(4) .030(4) .025(5) C C11 .040(4) .048(3) .096(6) .016(4) .016(4) .007(3) C C12 .042(4) .045(3) .063(4) .010(3) -.002(3) -.005(3) C C13 .044(4) .067(4) .105(7) .025(5) -.002(5) -.003(4) C C14 .069(6) .071(5) .073(5) .016(4) -.029(5) -.019(5) C C15 .088(7) .065(5) .055(4) .001(3) -.014(5) -.018(5) C C16 .064(5) .049(3) .048(4) .001(3) -.008(4) -.001(3) C C17 .045(4) .034(3) .051(3) .004(2) -.001(3) -.008(3) C C18 .048(4) .049(3) .056(4) .013(3) .009(3) .001(3) C C19 .053(4) .049(3) .058(4) -.001(3) .007(3) -.006(3) C C20A .062(16) .08(3) .081(18) .034(18) .004(13) -.027(13) C C20B .17(4) .085(18) .11(2) .035(18) -.05(3) -.06(2) C C21 .077(6) .081(5) .069(5) .021(4) .004(5) -.001(5) C C22 .075(6) .045(4) .128(9) -.002(5) .030(6) -.007(4) C C23 .067(6) .068(5) .088(6) .015(4) .024(5) -.010(4) C loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Ni Zn . . 3.0738(19) yes Br1 Zn . . 2.3412(18) yes Br2 Zn . . 2.3628(16) yes Zn O1 . . 1.993(5) yes Zn O2 . . 1.991(4) yes Ni O1 . . 2.016(5) yes Ni O2 . . 2.010(5) yes Ni O3 . . 2.128(5) yes Ni O4 . . 2.137(5) yes Ni N1 . . 2.025(6) yes Ni N2 . . 2.020(7) yes O1 C17 . . 1.334(9) no O2 C1 . . 1.317(9) no O3 C19 . . 1.220(9) no O4 C18 . . 1.231(9) no N1 C7 . . 1.270(11) no N1 C8 . . 1.476(12) no N2 C10 . . 1.468(12) no N2 C11 . . 1.275(11) no N3 C19 . . 1.306(10) no N3 C21 . . 1.459(13) no N3 C20A . . 1.49(3) yes N3 C20B . . 1.40(6) yes N4 C18 . . 1.319(10) no N4 C22 . . 1.452(11) no N4 C23 . . 1.422(13) no C1 C2 . . 1.387(12) no C1 C6 . . 1.411(11) no C2 C3 . . 1.406(14) no C3 C4 . . 1.350(2) no C4 C5 . . 1.360(2) no C5 C6 . . 1.431(12) no C6 C7 . . 1.435(12) no C8 C9 . . 1.480(14) no C9 C10 . . 1.528(13) no C11 C12 . . 1.440(11) no C12 C13 . . 1.396(13) no C12 C17 . . 1.415(11) no C13 C14 . . 1.40(2) no C14 C15 . . 1.350(2) no C15 C16 . . 1.362(12) no C16 C17 . . 1.400(11) no C2 H2 . . .9300 no C3 H3 . . .9300 no C4 H4 . . .9300 no C5 H5 . . .9300 no C7 H7 . . .9300 no C8 H81 . . .9700 no C8 H82 . . .9700 no C9 H91 . . .9700 no C9 H92 . . .9700 no C10 H101 . . .9700 no C10 H102 . . .9700 no C11 H11 . . .9300 no C13 H13 . . .9300 no C14 H14 . . .9300 no C15 H15 . . .9300 no C16 H16 . . .9300 no C18 H18 . . .9300 no C19 H19 . . .9300 no C21 H211 . . .9600 no C21 H212 . . .9600 no C21 H213 . . .9600 no C22 H221 . . .9600 no C22 H222 . . .9600 no C22 H223 . . .9600 no C23 H231 . . .9600 no C23 H232 . . .9600 no C23 H233 . . .9600 no C20A H201 . . .9600 no C20A H202 . . .9600 no C20A H203 . . .9600 no C20B H204 . . .9600 no C20B H205 . . .9600 no C20B H206 . . .9600 no _cod_database_code 2011692