data_2011979 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 538 _journal_page_last 539 _publ_section_title ; (2-Aminoethanethiolato-N,S)bis(ethylenediamine-N,N')cobalt(III) dinitrate ; loop_ _publ_author_name 'Konno, Takumi' 'Yoshimura, Takashi' 'Hirotsu, Masakazu' _chemical_formula_moiety 'C6 H22 Co N5 S 2+, 2N O3 -' _chemical_formula_sum 'C6 H22 Co N7 O6 S' _chemical_formula_iupac '[Co (C2 H6 N S) (C2 H8 N2)2] (N O3)2' _chemical_formula_weight 379.28 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '1/2-x,1/2+y,1/2-z' '-x,-y,-z' '1/2+x,1/2-y,1/2+z' _cell_length_a 9.5090(10) _cell_length_b 12.8240(10) _cell_length_c 12.6350(10) _cell_angle_alpha 90 _cell_angle_beta 99.780(8) _cell_angle_gamma 90 _cell_volume 1518.4(3) _cell_formula_units_Z 4 _cell_measurement_temperature 296.2 _exptl_crystal_density_diffrn 1.659 _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_occupancy _atom_site_type_symbol Co1 .18501(4) .22937(3) .52177(3) .02841(9) Uani d 1.00 Co S1 .07823(8) .14295(6) .37497(6) .0398(2) Uani d 1.00 S N1 .3590(3) .1487(2) .5133(2) .0374(7) Uani d 1.00 N N2 .0061(3) .3024(2) .5289(2) .0358(6) Uani d 1.00 N N3 .1156(3) .1248(2) .6155(2) .0391(7) Uani d 1.00 N N4 .2442(3) .3426(2) .4344(2) .0357(6) Uani d 1.00 N N5 .2913(3) .3112(2) .6471(2) .0372(6) Uani d 1.00 N C1 .2416(4) .0980(3) .3346(3) .0482(9) Uani d 1.00 C C2 .3433(4) .0631(3) .4320(3) .0467(9) Uani d 1.00 C C3 -.0586(4) .2580(3) .6172(3) .0437(8) Uani d 1.00 C C4 -.0393(4) .1424(3) .6126(3) .0472(9) Uani d 1.00 C C5 .2988(4) .4330(2) .5032(3) .0425(8) Uani d 1.00 C C6 .3824(3) .3898(3) .6063(3) .0440(8) Uani d 1.00 C O11 .4899(3) .0069(2) .8726(2) .0575(7) Uani d 1.00 O O12 .3550(3) -.0258(2) .7211(2) .0599(7) Uani d 1.00 O O13 .4982(3) .1048(2) .7370(2) .0569(7) Uani d 1.00 O N11 .4468(3) .0280(2) .7765(2) .0385(6) Uani d 1.00 N O21 .2379(2) .1914(2) .8526(2) .0641(8) Uani d 1.00 O O22 .0178(3) .1674(3) .8602(3) .0910(10) Uani d 1.00 O O23 .1396(4) .2672(3) .9731(3) .1070(10) Uani d 1.00 O N12 .1324(3) .2090(3) .8955(2) .0540(9) Uani d 1.00 N H1 .424(4) .189(3) .501(3) .055(9) Uiso calc 1.00 H H2 .391(4) .125(3) .572(3) .059(10) Uiso calc 1.00 H H3 .018(3) .364(2) .540(2) .025(7) Uiso calc 1.00 H H4 -.054(4) .297(2) .467(3) .045(8) Uiso calc 1.00 H H5 .133(4) .057(3) .595(3) .066(10) Uiso calc 1.00 H H6 .167(4) .139(3) .684(3) .061(9) Uiso calc 1.00 H H7 .314(3) .322(2) .399(2) .041(8) Uiso calc 1.00 H H8 .175(4) .362(3) .385(3) .053(9) Uiso calc 1.00 H H9 .230(3) .344(3) .681(2) .045(9) Uiso calc 1.00 H H10 .342(4) .273(3) .699(3) .051(9) Uiso calc 1.00 H H11 .220(4) .041(3) .282(3) .0577 Uiso calc 1.00 H H12 .286(4) .149(3) .303(3) .0577 Uiso calc 1.00 H H13 .440(4) .050(3) .413(2) .0559 Uiso calc 1.00 H H14 .305(4) .001(3) .465(3) .0559 Uiso calc 1.00 H H15 -.005(4) .290(3) .683(3) .0523 Uiso calc 1.00 H H16 -.148(4) .280(3) .611(3) .0523 Uiso calc 1.00 H H17 -.085(4) .110(3) .539(3) .0567 Uiso calc 1.00 H H18 -.068(4) .107(3) .672(3) .0567 Uiso calc 1.00 H H19 .357(3) .474(3) .469(2) .0512 Uiso calc 1.00 H H20 .217(4) .472(3) .520(2) .0512 Uiso calc 1.00 H H21 .407(4) .444(3) .653(3) .0528 Uiso calc 1.00 H H22 .473(4) .361(3) .593(3) .0528 Uiso calc 1.00 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 Co1 .0275(2) .0274(2) .0299(2) .00080(10) .00340(10) .00080(10) S1 .0406(4) .0382(4) .0377(4) .0011(3) -.0014(3) -.0064(3) N1 .0330(10) .0410(10) .0370(10) .0060(10) .0050(10) .0060(10) N2 .0320(10) .0290(10) .0460(10) .0000(10) .0050(10) -.0050(10) N3 .0430(10) .0310(10) .0450(10) .0000(10) .0110(10) .0030(10) N4 .0350(10) .0380(10) .0330(10) .0000(10) .0030(10) .0046(10) N5 .0370(10) .0420(10) .0320(10) -.0040(10) .0030(10) -.0010(10) C1 .053(2) .052(2) .042(2) .001(2) .0140(10) -.0100(10) C2 .046(2) .044(2) .051(2) .0120(10) .0120(10) -.0050(10) C3 .0340(10) .044(2) .056(2) -.0010(10) .0160(10) -.0050(10) C4 .043(2) .042(2) .059(2) -.0090(10) .017(2) .0000(10) C5 .044(2) .036(2) .048(2) -.0090(10) .0090(10) .0010(10) C6 .037(2) .047(2) .046(2) -.0100(10) .0020(10) -.0040(10) O11 .079(2) .0470(10) .0400(10) -.0090(10) -.0070(10) .0111(10) O12 .0580(10) .0580(10) .0570(10) -.0150(10) -.0080(10) -.0040(10) O13 .070(2) .0500(10) .0490(10) -.0110(10) .0050(10) .0140(10) N11 .0450(10) .0330(10) .0370(10) .0030(10) .0040(10) .0022(10) O21 .0400(10) .103(2) .0520(10) .0050(10) .0160(10) .0000(10) O22 .046(2) .141(3) .088(2) -.015(2) .019(2) -.010(2) O23 .067(2) .168(4) .084(2) .021(2) .007(2) -.050(2) N12 .040(2) .082(2) .0410(10) .0160(10) .0080(10) .0090(10) 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 Co1 S1 1_555 1_555 2.2494(8) yes Co1 N1 1_555 1_555 1.969(3) yes Co1 N2 1_555 1_555 1.958(2) yes Co1 N3 1_555 1_555 1.976(2) yes Co1 N4 1_555 1_555 1.963(2) yes Co1 N5 1_555 1_555 2.022(2) yes S1 C1 1_555 1_555 1.810(3) ? N1 C2 1_555 1_555 1.495(4) ? N2 C3 1_555 1_555 1.478(4) ? N3 C4 1_555 1_555 1.484(4) ? N4 C5 1_555 1_555 1.489(4) ? N5 C6 1_555 1_555 1.478(4) ? C1 C2 1_555 1_555 1.499(5) ? C3 C4 1_555 1_555 1.497(4) ? C5 C6 1_555 1_555 1.512(4) ? O11 N11 1_555 1_555 1.244(3) ? O12 N11 1_555 1_555 1.233(3) ? O13 N11 1_555 1_555 1.241(3) ? O21 N12 1_555 1_555 1.240(3) ? O22 N12 1_555 1_555 1.228(4) ? O23 N12 1_555 1_555 1.225(4) ? N1 H1 . . .84(3) ? N1 H2 . . .81(3) ? N2 H3 . . .81(2) ? N2 H4 . . .89(3) ? N3 H5 . . .92(4) ? N3 H6 . . .94(3) ? N4 H7 . . .91(3) ? N4 H8 . . .87(3) ? N5 H9 . . .89(3) ? N5 H10 . . .90(3) ?