data_2200713 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first m470 _journal_page_last m471 _publ_section_title ; trans-Bis(1,4-butanediamine)bis(isothiocyanato)cobalt(III) thiocyanate ; loop_ _publ_author_name 'Fujimoto, Kazuya' 'Nagata, Kiyonori' 'Suzuki, Honoh' 'Kanamori, Kan' _chemical_formula_moiety 'C10 H24 Co N6 S2 1+, C N S 1-' _chemical_formula_sum 'C11 H24 Co N7 S3' _chemical_formula_iupac '[Co (N C S)2 (C4 H12 N2)2] N C S' _chemical_formula_weight 409.48 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 9.739(2) _cell_length_b 13.647(4) _cell_length_c 14.5479(19) _cell_angle_alpha 90.00 _cell_angle_beta 107.790(13) _cell_angle_gamma 90.00 _cell_volume 1841.2(7) _cell_formula_units_Z 4 _cell_measurement_temperature 296(2) _exptl_crystal_density_diffrn 1.477 _diffrn_ambient_temperature 296(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 Co .61578(3) .727614(19) .160813(17) .02571(7) Uani d . 1 . . Co N1 .45397(18) .70888(13) .03981(12) .0329(3) Uani d . 1 . . N H11A .4445 .7651 .0074 .040 Uiso calc R 1 . . H H11B .4835 .6646 .0051 .040 Uiso calc R 1 . . H N2 .53694(18) .85379(12) .18814(13) .0333(3) Uani d . 1 . . N H12A .5351 .8501 .2488 .040 Uiso calc R 1 . . H H12B .6027 .8989 .1876 .040 Uiso calc R 1 . . H N3 .78374(18) .74681(14) .27788(12) .0356(4) Uani d . 1 . . N H21A .7654 .8002 .3072 .043 Uiso calc R 1 . . H H21B .7838 .6966 .3169 .043 Uiso calc R 1 . . H N4 .69300(18) .59780(12) .13768(12) .0315(3) Uani d . 1 . . N H22A .6176 .5586 .1134 .038 Uiso calc R 1 . . H H22B .7345 .6063 .0916 .038 Uiso calc R 1 . . H C1 .3057(2) .67895(17) .03832(17) .0393(5) Uani d . 1 . . C H11C .3128 .6360 .0927 .047 Uiso calc R 1 . . H H11D .2611 .6422 -.0203 .047 Uiso calc R 1 . . H C2 .2104(2) .76543(17) .04305(17) .0400(5) Uani d . 1 . . C H12C .1168 .7404 .0422 .048 Uiso calc R 1 . . H H12D .1963 .8042 -.0150 .048 Uiso calc R 1 . . H C3 .2649(2) .83303(17) .12974(17) .0394(5) Uani d . 1 . . C H13A .2895 .7934 .1879 .047 Uiso calc R 1 . . H H13B .1868 .8762 .1317 .047 Uiso calc R 1 . . H C4 .3952(2) .89565(15) .13133(17) .0371(4) Uani d . 1 . . C H14A .3957 .9055 .0654 .044 Uiso calc R 1 . . H H14B .3845 .9594 .1578 .044 Uiso calc R 1 . . H C5 .9349(2) .7570(2) .27415(19) .0500(6) Uani d . 1 . . C H21C 1.0003 .7547 .3395 .060 Uiso calc R 1 . . H H21D .9452 .8208 .2476 .060 Uiso calc R 1 . . H C6 .9802(3) .6785(2) .2143(2) .0528(6) Uani d . 1 . . C H22C .9296 .6908 .1467 .063 Uiso calc R 1 . . H H22D 1.0824 .6865 .2230 .063 Uiso calc R 1 . . H C7 .9543(3) .5728(2) .2358(2) .0531(6) Uani d . 1 . . C H23A 1.0064 .5598 .3030 .064 Uiso calc R 1 . . H H23B .9953 .5311 .1969 .064 Uiso calc R 1 . . H C8 .7979(2) .54302(17) .21793(16) .0403(5) Uani d . 1 . . C H24A .7886 .4736 .2032 .048 Uiso calc R 1 . . H H24B .7727 .5532 .2768 .048 Uiso calc R 1 . . H N5 .70753(19) .79497(13) .08213(13) .0361(4) Uani d . 1 . . N N6 .52243(18) .66423(13) .24127(12) .0338(4) Uani d . 1 . . N N7 .4676(3) .43263(16) .10374(15) .0497(5) Uani d . 1 . . N C9 .7676(2) .84419(15) .04234(14) .0312(4) Uani d . 1 . . C C10 .4574(2) .63575(15) .29055(14) .0308(4) Uani d . 1 . . C C11 .3473(3) .43338(16) .08874(15) .0417(5) Uani d . 1 . . C S1 .85770(7) .91171(5) -.01093(5) .04828(16) Uani d . 1 . . S S2 .36308(7) .59482(5) .35728(5) .04567(15) Uani d . 1 . . S S3 .17016(8) .43348(6) .06252(6) .06087(19) Uani d . 1 . . S 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 Co .02639(12) .02624(13) .02650(12) -.00079(10) .01105(9) .00022(10) N1 .0335(8) .0332(8) .0318(8) .0040(7) .0096(7) -.0048(7) N2 .0351(8) .0287(8) .0380(9) -.0010(7) .0139(7) -.0047(7) N3 .0340(9) .0371(9) .0338(8) -.0022(7) .0078(7) -.0027(7) N4 .0337(8) .0317(8) .0318(8) .0026(7) .0138(7) -.0003(7) C1 .0326(10) .0360(11) .0461(12) -.0045(8) .0075(9) -.0073(9) C2 .0291(9) .0439(12) .0461(12) -.0003(9) .0101(9) -.0029(10) C3 .0326(10) .0410(11) .0472(12) .0048(9) .0163(9) -.0019(9) C4 .0363(10) .0308(10) .0442(11) .0040(8) .0123(9) -.0028(8) C5 .0311(11) .0619(16) .0518(13) -.0101(10) .0047(10) .0020(12) C6 .0307(11) .0706(18) .0598(15) .0053(11) .0176(11) .0156(13) C7 .0375(12) .0639(17) .0583(15) .0160(11) .0153(11) .0145(13) C8 .0452(12) .0366(11) .0399(11) .0085(9) .0140(9) .0066(9) N5 .0356(9) .0378(9) .0390(9) .0001(7) .0173(7) .0060(7) N6 .0347(9) .0338(8) .0366(9) .0007(7) .0165(7) .0019(7) N7 .0597(14) .0483(12) .0417(11) .0024(10) .0163(10) -.0060(9) C9 .0299(9) .0323(9) .0325(9) .0027(8) .0110(8) .0033(8) C10 .0309(9) .0297(9) .0336(9) .0036(7) .0124(8) -.0003(8) C11 .0656(16) .0323(10) .0300(10) -.0012(10) .0190(10) -.0003(8) S1 .0443(3) .0522(3) .0531(3) -.0073(3) .0218(3) .0157(3) S2 .0476(3) .0504(3) .0503(3) -.0009(3) .0317(3) .0051(3) S3 .0578(4) .0584(4) .0710(5) .0028(3) .0265(4) .0117(4) 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 Co N1 . 1.9881(17) yes Co N2 . 1.9747(17) yes Co N3 . 1.9856(17) yes Co N4 . 1.9930(17) yes Co N5 . 1.8918(17) yes Co N6 . 1.8961(17) yes N1 H11A . .8900 no N1 H11B . .8900 no N1 C1 . 1.494(3) no N2 H12A . .8900 no N2 H12B . .8900 no N2 C4 . 1.489(3) no N3 H21A . .8900 no N3 H21B . .8900 no N3 C5 . 1.496(3) no N4 H22A . .8900 no N4 H22B . .8900 no N4 C8 . 1.496(3) no C1 H11C . .9700 no C1 H11D . .9700 no C1 C2 . 1.516(3) no C2 H12C . .9700 no C2 H12D . .9700 no C2 C3 . 1.521(3) no C3 H13A . .9700 no C3 H13B . .9700 no C3 C4 . 1.525(3) no C4 H14A . .9700 no C4 H14B . .9700 no C5 H21C . .9700 no C5 H21D . .9700 no C5 C6 . 1.528(4) no C6 H22C . .9700 no C6 H22D . .9700 no C6 C7 . 1.514(4) no C7 H23A . .9700 no C7 H23B . .9700 no C7 C8 . 1.520(3) no C8 H24A . .9700 no C8 H24B . .9700 no N5 C9 . 1.155(3) no N6 C10 . 1.159(3) no N7 C11 . 1.124(3) no C9 S1 . 1.624(2) no C10 S2 . 1.626(2) no C11 S3 . 1.649(3) no