#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006540.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_2006540 _journal_name_full 'Acta Crystallographica' _journal_year 1997 _journal_volume C53 _journal_page_first 1238 _journal_page_last 1240 _publ_section_title ; [6,6'-Bis(benzimidazol-2-yl-N^3^)-2,2'-bipyridine]dichlorocobalt(II)-- Dimethylformamide (1/2) ; loop_ _publ_author_name 'Cheng, K.-L.' 'Sheu, S.-C.' 'Lee, G.-H.' 'Lin, Y-C.' 'Wang, Y.' 'Ho, T.-I.' _chemical_formula_moiety '[Co Cl2 (C24 H16 N6)], 2C3 H7 N O' _chemical_formula_sum 'C30 H30 Cl2 Co N8 O2' _chemical_formula_iupac '[Co Cl2 (C24 H16 N6)], 2C3 H7 N O' _chemical_formula_weight 664.46 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'I 2/c' _symmetry_space_group_name_Hall '-I 2yc' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z 1/2+x,1/2+y,1/2+z 1/2-x,1/2-y,1/2-z -x,y,1/2-z x,-y,1/2+z 1/2-x,1/2+y,-z 1/2+x,1/2-y,z _cell_length_a 17.977(4) _cell_length_b 11.819(7) _cell_length_c 14.696(2) _cell_angle_alpha 90 _cell_angle_beta 90.775(15) _cell_angle_gamma 90 _cell_volume 3122(2) _cell_formula_units_Z 4 _cell_measurement_temperature 293 _exptl_crystal_density_diffrn 1.414 _diffrn_ambient_temperature 293 _refine_ls_R_factor_obs .149 _refine_ls_wR_factor_obs .048 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_type_symbol Co .50000 .70161(10) .25000 .0415(7) Uani ? S Co Cl .43316(10) .60460(17) .14763(13) .0823(13) Uani ? . Cl N1 .4208(2) .7900(4) .3173(3) .036(3) Uani ? . N N2 .3132(2) .8848(4) .3152(3) .042(3) Uani ? . N N3 .5023(3) 1.0632(4) .1401(3) .045(3) Uani ? . N C1 .3755(3) .7485(4) .3856(4) .039(3) Uani ? . C C2 .3905(3) .6643(5) .4509(4) .043(4) Uani ? . C C3 .3351(3) .6440(5) .5111(4) .055(4) Uani ? . C C4 .2676(3) .7022(6) .5082(4) .064(5) Uani ? . C C5 .2531(3) .7834(5) .4444(4) .055(4) Uani ? . C C6 .3083(3) .8057(5) .3849(4) .041(4) Uani ? . C C7 .3812(3) .8747(4) .2779(4) .039(3) Uani ? . C C8 .4067(3) .9453(4) .2027(4) .037(3) Uani ? . C C9 .3621(3) .9624(5) .1256(4) .052(4) Uani ? . C C10 .3899(3) 1.0302(5) .0583(4) .061(4) Uani ? . C C11 .4579(4) 1.0785(5) .0673(4) .055(4) Uani ? . C C12 .4763(3) .9994(4) .2069(4) .039(4) Uani ? . C C13 .1790(4) 1.0639(5) .2097(5) .070(5) Uani ? . C C14 .1332(4) 1.2463(6) .2501(5) .089(6) Uani ? . C C15 .0777(4) 1.1432(6) .1186(6) .105(6) Uani ? . C N4 .1315(3) 1.1478(4) .1919(3) .053(3) Uani ? . N O .2255(2) 1.0618(3) .2701(3) .069(3) Uani ? . O H2 .441 .621 .451 .0496 Uiso ? . H H3 .343 .586 .562 .0583 Uiso ? . H H4 .227 .681 .554 .0750 Uiso ? . H H5 .203 .829 .444 .0720 Uiso ? . H H9 .311 .925 .116 .0634 Uiso ? . H H10 .358 1.048 .002 .0593 Uiso ? . H H11 .475 1.125 .013 .0602 Uiso ? . H H13 .176 .995 .169 .0783 Uiso ? . H H14a .085 1.290 .240 .0868 Uiso ? . H H14b .130 1.216 .317 .0868 Uiso ? . H H14C .178 1.290 .240 .0868 Uiso ? . H H15a .072 1.064 .098 .0860 Uiso ? . H H15b .029 1.174 .141 .0860 Uiso ? . H H15c .099 1.194 .067 .0860 Uiso ? . H HN2 .264 .942 .304 .0377 Uiso ? . 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 Co .0446(7) .0324(7) .0475(7) .00000 -.0035(6) .00000 Co Cl .0650(13) .0923(16) .0894(15) -.0198(12) -.0060(11) -.0395(13) Cl N1 .044(3) .028(3) .036(3) .004(3) -.003(2) -.004(3) N N2 .029(3) .041(3) .057(3) .009(3) -.005(2) -.007(3) N N3 .061(3) .039(3) .035(3) .000(3) .004(3) .003(3) N C1 .038(4) .038(4) .039(4) -.006(3) .003(3) -.013(3) C C2 .055(4) .035(4) .038(4) .000(3) -.002(3) -.001(3) C C3 .068(5) .051(4) .047(4) -.014(4) .005(4) .007(4) C C4 .062(5) .078(5) .054(4) -.008(5) .008(4) .001(4) C C5 .054(4) .055(5) .056(4) -.007(4) .001(3) -.005(4) C C6 .053(4) .037(4) .034(3) -.011(4) -.006(3) .001(3) C C7 .052(4) .028(4) .037(4) .002(3) -.018(3) -.005(3) C C8 .053(4) .023(3) .034(4) .018(3) -.009(3) -.004(3) C C9 .050(4) .056(5) .050(4) .006(4) -.013(3) -.009(4) C C10 .068(5) .063(5) .051(4) .007(4) -.012(4) .013(4) C C11 .080(5) .050(4) .035(4) .016(4) -.001(4) .015(3) C C12 .050(4) .027(3) .040(4) .006(3) -.005(3) -.003(3) C C13 .082(6) .037(4) .091(6) .006(4) .003(5) -.021(4) C C14 .102(7) .070(5) .095(6) .044(5) -.021(5) -.020(5) C C15 .124(8) .071(6) .118(7) .027(5) -.054(6) -.023(5) C N4 .062(4) .033(3) .062(4) .003(3) -.003(3) -.001(3) N O .059(3) .054(3) .093(4) .012(3) -.012(3) .002(3) O 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 Cl ? ? 2.2300(18) yes Co Cl ? 5_655 2.2300(18) ? Co N1 ? ? 2.033(4) yes Co N1 ? 5_655 2.033(4) ? N1 C1 ? ? 1.391(7) ? N1 C7 ? ? 1.354(7) ? N2 C6 ? ? 1.390(7) ? N2 C7 ? ? 1.352(7) ? N3 C11 ? ? 1.338(7) ? N3 C12 ? ? 1.327(7) ? C1 C2 ? ? 1.406(8) ? C1 C6 ? ? 1.384(8) ? C2 C3 ? ? 1.363(8) ? C3 C4 ? ? 1.395(9) ? C4 C5 ? ? 1.364(9) ? C5 C6 ? ? 1.359(8) ? C7 C8 ? ? 1.464(8) ? C8 C9 ? ? 1.394(7) ? C8 C12 ? ? 1.406(8) ? C9 C10 ? ? 1.373(9) ? C10 C11 ? ? 1.354(9) ? C12 C12a ? ? 1.517(10) ? C13 N4 ? ? 1.330(8) ? C13 O ? ? 1.211(8) ? C14 N4 ? ? 1.445(8) ? C15 N4 ? ? 1.440(9) ?