#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2014629.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_2014629 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2005 _journal_volume 61 _journal_page_first m46 _journal_page_last m47 _publ_section_title ; 3,3'-Dimethyl-1,1'-methylenediimidazolium tetrachlorocobaltate(II) ; loop_ _publ_author_name 'Zeller, A.' 'Herdtweck, E.' 'Strassner, T.' _chemical_formula_moiety 'C9 H14 N4 , Cl4 Co' _chemical_formula_sum 'C9 H14 Cl4 Co N4' _chemical_formula_iupac '(C9 H14 N4) [Co Cl4]' _chemical_formula_weight 378.97 _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_space_group_name_Hall '-C 2yc' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y,1/2-z -x,-y,-z x,-y,1/2+z 1/2+x,1/2+y,z 1/2-x,1/2+y,1/2-z 1/2-x,1/2-y,-z 1/2+x,1/2-y,1/2+z _cell_length_a 15.28850(10) _cell_length_b 7.19950(10) _cell_length_c 28.2539(3) _cell_angle_alpha 90 _cell_angle_beta 94.0770(4) _cell_angle_gamma 90 _cell_volume 3102.02(6) _cell_formula_units_Z 8 _cell_measurement_temperature 173.0(10) _exptl_crystal_density_diffrn 1.623 _diffrn_ambient_temperature 173.0(10) 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_refinement_flags _atom_site_occupancy _atom_site_type_symbol N1 0.16816(12) 0.5446(3) 0.20446(6) 0.0304(6) Uani . . 1.000 N N2 0.12457(12) 0.7854(3) 0.16470(6) 0.0294(6) Uani . . 1.000 N N3 0.06209(12) 0.8651(3) 0.08664(7) 0.0294(6) Uani . . 1.000 N N4 -0.04959(12) 0.7799(3) 0.04123(7) 0.0316(6) Uani . . 1.000 N C1 0.18091(15) 0.6450(3) 0.16677(8) 0.0305(7) Uani . . 1.000 C C2 0.10120(17) 0.6210(4) 0.22733(9) 0.0474(9) Uani . . 1.000 C C3 0.07359(18) 0.7708(4) 0.20265(9) 0.0513(10) Uani . . 1.000 C C4 0.2162(2) 0.3761(4) 0.21968(11) 0.0534(10) Uani . . 1.000 C C5 0.11583(16) 0.9289(3) 0.12812(9) 0.0373(8) Uani . . 1.000 C C6 -0.02461(15) 0.8422(3) 0.08418(8) 0.0302(7) Uani . . 1.000 C C7 0.02299(17) 0.7633(4) 0.01542(8) 0.0381(8) Uani . . 1.000 C C8 0.09285(16) 0.8151(3) 0.04368(8) 0.0369(8) Uani . . 1.000 C C9 -0.13979(17) 0.7331(4) 0.02414(10) 0.0452(9) Uani . . 1.000 C Co 0.40632(2) 0.82778(4) 0.128180(10) 0.03020(10) Uani . . 1.000 Co Cl1 0.54288(4) 0.87927(8) 0.10327(2) 0.0319(2) Uani . . 1.000 Cl Cl2 0.31724(4) 0.69706(9) 0.06859(2) 0.0369(2) Uani . . 1.000 Cl Cl3 0.33625(4) 1.08951(8) 0.14925(2) 0.0396(2) Uani . . 1.000 Cl Cl4 0.41672(4) 0.62947(9) 0.19100(2) 0.0454(2) Uani . . 1.000 Cl H11 0.22350 0.62110 0.14460 0.0370 Uiso calc R 1.000 H H21 0.07840 0.57610 0.25560 0.0570 Uiso calc R 1.000 H H31 0.02740 0.85180 0.21000 0.0620 Uiso calc R 1.000 H H41 0.23280 0.38350 0.25380 0.0800 Uiso calc R 1.000 H H42 0.26910 0.36510 0.20220 0.0800 Uiso calc R 1.000 H H43 0.17880 0.26720 0.21320 0.0800 Uiso calc R 1.000 H H51 0.08880 1.04100 0.14120 0.0450 Uiso calc R 1.000 H H52 0.17470 0.96350 0.11860 0.0450 Uiso calc R 1.000 H H61 -0.06200 0.86640 0.10890 0.0360 Uiso calc R 1.000 H H71 0.02350 0.72270 -0.01650 0.0460 Uiso calc R 1.000 H H81 0.15220 0.81700 0.03570 0.0440 Uiso calc R 1.000 H H91 -0.14560 0.74030 -0.01060 0.0680 Uiso calc R 0.61(3) H H92 -0.18050 0.82100 0.03740 0.0680 Uiso calc R 0.61(3) H H93 -0.15350 0.60680 0.03420 0.0680 Uiso calc R 0.61(3) H H94 -0.17410 0.70510 0.05130 0.0680 Uiso calc R 0.39(3) H H95 -0.13920 0.62440 0.00330 0.0680 Uiso calc R 0.39(3) H H96 -0.16620 0.83860 0.00650 0.0680 Uiso calc R 0.39(3) 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 N1 0.0310(10) 0.0342(10) 0.0261(10) 0.0020(8) 0.0036(8) 0.0012(8) N2 0.0273(10) 0.0339(11) 0.0263(10) 0.0015(8) -0.0028(8) -0.0008(8) N3 0.0272(10) 0.0317(10) 0.0290(10) 0.0003(8) -0.0003(8) 0.0053(8) N4 0.0315(10) 0.0332(10) 0.0292(10) 0.0018(8) -0.0040(8) 0.0020(8) C1 0.0291(12) 0.0314(12) 0.0317(12) 0.0008(10) 0.0064(10) -0.0020(10) C2 0.0389(15) 0.074(2) 0.0303(13) 0.0199(14) 0.0105(11) 0.0097(13) C3 0.0425(15) 0.079(2) 0.0335(14) 0.0303(15) 0.0106(12) 0.0062(14) C4 0.067(2) 0.0413(15) 0.0534(18) 0.0176(14) 0.0153(15) 0.0138(13) C5 0.0360(14) 0.0336(13) 0.0404(14) -0.0029(11) -0.0106(11) 0.0054(11) C6 0.0293(12) 0.0320(12) 0.0295(12) -0.0002(10) 0.0028(10) 0.0010(9) C7 0.0438(15) 0.0444(14) 0.0267(12) 0.0068(12) 0.0071(11) 0.0019(11) C8 0.0313(13) 0.0468(15) 0.0334(13) 0.0062(11) 0.0075(10) 0.0086(11) C9 0.0375(15) 0.0505(16) 0.0455(15) -0.0057(12) -0.0108(12) -0.0032(13) Co 0.0299(2) 0.0333(2) 0.0274(2) 0.00240(10) 0.00190(10) -0.00160(10) Cl1 0.0280(3) 0.0334(3) 0.0343(3) -0.0028(2) 0.0018(2) -0.0004(2) Cl2 0.0283(3) 0.0509(4) 0.0315(3) -0.0004(3) 0.0023(2) -0.0093(3) Cl3 0.0387(3) 0.0367(3) 0.0443(3) 0.0039(3) 0.0087(3) -0.0084(3) Cl4 0.0487(4) 0.0520(4) 0.0366(3) 0.0167(3) 0.0099(3) 0.0152(3) 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 Co Cl1 . . 2.2805(7) yes Co Cl2 . . 2.2911(7) yes Co Cl3 . . 2.2679(7) yes Co Cl4 . . 2.2746(7) yes N1 C4 . . 1.467(4) yes N1 C1 . . 1.313(3) yes N1 C2 . . 1.365(3) yes N2 C5 . . 1.461(3) yes N2 C3 . . 1.374(3) yes N2 C1 . . 1.327(3) yes N3 C6 . . 1.333(3) yes N3 C8 . . 1.380(3) yes N3 C5 . . 1.457(3) yes N4 C6 . . 1.324(3) yes N4 C7 . . 1.376(3) yes N4 C9 . . 1.468(3) yes C2 C3 . . 1.336(4) yes C7 C8 . . 1.340(3) yes C1 H11 . . 0.95 no C2 H21 . . 0.95 no C3 H31 . . 0.95 no C4 H43 . . 0.98 no C4 H41 . . 0.98 no C4 H42 . . 0.98 no C5 H52 . . 0.99 no C5 H51 . . 0.99 no C6 H61 . . 0.95 no C7 H71 . . 0.95 no C8 H81 . . 0.95 no C9 H95 . . 0.98 no C9 H96 . . 0.98 no C9 H94 . . 0.98 no C9 H91 . . 0.98 no C9 H92 . . 0.98 no C9 H93 . . 0.98 no