data_2200231 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first m151 _journal_page_last m153 _publ_section_title ; Diaquabis(hexamethylenetetramine-N)bis(isothiocyanato)manganese(II) tetraaquabis(isothiocyanato)manganese(II) dihydrate ; loop_ _publ_author_name 'Liu, Qi' 'Li, Baolong' 'Sun, Xiaoqiang' 'Xu, Zheng' 'Yu, Kaibei' _chemical_formula_moiety 'C14 H28 N10 Mn1 O2 S2, C2 H8 N2 S2 O4, 2H2 O1' _chemical_formula_sum 'C16 H40 Mn2 N12 O8 S4' _chemical_formula_iupac '[Mn (N C S)2 (C6 H12 N4)2 (H2 O)2], [Mn (N C S)2 (H2 O)4], 2H2O' _chemical_formula_weight 766.72 _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 7.9690(10) _cell_length_b 9.1110(10) _cell_length_c 13.076(2) _cell_angle_alpha 94.340(10) _cell_angle_beta 96.830(10) _cell_angle_gamma 115.160(10) _cell_volume 844.76(19) _cell_formula_units_Z 1 _cell_measurement_temperature 288(2) _exptl_crystal_density_diffrn 1.507 _diffrn_ambient_temperature 288(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 Mn1 .5000 .0000 .5000 .02889(10) Uani d S 1 . . Mn Mn2 .0000 -.5000 .0000 .03183(11) Uani d S 1 . . Mn S1 -.16159(7) -.37686(7) .44188(4) .05815(16) Uani d . 1 . . S S2 .66791(6) -.21450(6) .17286(4) .05044(14) Uani d . 1 . . S N1 .42844(17) .09081(14) .33825(9) .0284(3) Uani d . 1 . . N N2 .5533(2) .22801(17) .19114(11) .0383(3) Uani d . 1 . . N N3 .2372(2) .00512(16) .16372(10) .0354(3) Uani d . 1 . . N N4 .3028(2) .26803(16) .26084(11) .0391(3) Uani d . 1 . . N N5 .2048(2) -.1341(2) .49683(12) .0475(4) Uani d . 1 . . N N6 .2969(2) -.37415(18) .07137(12) .0453(4) Uani d . 1 . . N O1 .4996(2) .21088(15) .59150(10) .0433(3) Uani d D 1 . . O O2 -.03956(19) -.27697(16) .03734(11) .0463(3) Uani d D 1 . . O O3 .0833(2) -.4221(2) -.14557(10) .0612(4) Uani d D 1 . . O O4 .1863(2) .50706(16) .32481(11) .0467(3) Uani d D 1 . . O C1 .5968(2) .1713(2) .28886(12) .0344(4) Uani d . 1 . . C H1A .6912 .2641 .3368 .041 Uiso calc R 1 . . H H1B .6490 .0946 .2748 .041 Uiso calc R 1 . . H C2 .2858(2) -.04843(18) .26183(12) .0337(4) Uani d . 1 . . C H2A .3343 -.1277 .2473 .040 Uiso calc R 1 . . H H2B .1730 -.1020 .2919 .040 Uiso calc R 1 . . H C3 .3508(2) .2099(2) .35709(12) .0358(4) Uani d . 1 . . C H3A .2388 .1591 .3883 .043 Uiso calc R 1 . . H H3B .4423 .3030 .4060 .043 Uiso calc R 1 . . H C4 .4101(3) .0862(2) .11935(13) .0401(4) Uani d . 1 . . C H4A .4601 .0083 .1040 .048 Uiso calc R 1 . . H H4B .3802 .1221 .0546 .048 Uiso calc R 1 . . H C5 .4729(3) .3427(2) .21334(14) .0440(4) Uani d . 1 . . C H5A .4418 .3794 .1491 .053 Uiso calc R 1 . . H H5B .5661 .4380 .2600 .053 Uiso calc R 1 . . H C6 .1634(2) .1252(2) .18730(14) .0413(4) Uani d . 1 . . C H6A .0499 .0732 .2171 .050 Uiso calc R 1 . . H H6B .1309 .1617 .1233 .050 Uiso calc R 1 . . H C7 .0528(2) -.2347(2) .47418(12) .0347(4) Uani d . 1 . . C C8 .4509(2) -.30931(19) .11229(13) .0330(3) Uani d . 1 . . C H1OA .5946(17) .2925(18) .6187(17) .071(8) Uiso d D 1 . . H H1OB .4048(18) .210(3) .610(2) .105(11) Uiso d D 1 . . H H2OA .0512(19) -.196(2) .0704(16) .085(9) Uiso d D 1 . . H H2OB -.1345(18) -.294(3) .0629(17) .085(9) Uiso d D 1 . . H H3OA .1931(10) -.367(2) -.1501(15) .072(8) Uiso d D 1 . . H H3OB .013(2) -.457(2) -.2016(8) .065(7) Uiso d D 1 . . H H4OA .215(4) .436(2) .3025(17) .087(9) Uiso d D 1 . . H H4OB .145(3) .488(3) .3792(11) .081(9) Uiso d D 1 . . 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 Mn1 .02875(18) .02442(17) .02892(18) .00741(14) .00444(13) .00397(13) Mn2 .02604(18) .03186(19) .03127(19) .00747(14) .00344(14) .00213(14) S1 .0347(3) .0591(3) .0584(3) .0038(2) .0001(2) -.0058(2) S2 .0278(2) .0529(3) .0610(3) .0132(2) -.0016(2) -.0058(2) N1 .0315(7) .0236(6) .0278(6) .0102(5) .0045(5) .0029(5) N2 .0368(8) .0362(7) .0350(7) .0084(6) .0058(6) .0130(6) N3 .0400(8) .0270(7) .0296(7) .0077(6) -.0010(6) .0022(5) N4 .0454(8) .0309(7) .0394(8) .0186(7) -.0039(6) .0021(6) N5 .0328(8) .0511(9) .0477(9) .0072(7) .0066(7) .0133(7) N6 .0311(8) .0449(9) .0506(9) .0104(7) .0004(7) .0006(7) O1 .0457(8) .0363(7) .0462(7) .0183(6) .0058(6) -.0035(6) O2 .0381(7) .0374(7) .0547(8) .0121(6) .0021(6) -.0073(6) O3 .0342(7) .0901(11) .0368(8) .0044(8) .0056(6) .0191(7) O4 .0542(8) .0436(7) .0440(8) .0244(7) .0067(7) .0002(6) C1 .0324(8) .0349(8) .0328(8) .0110(7) .0052(7) .0097(7) C2 .0388(9) .0250(8) .0304(8) .0077(7) .0041(7) .0042(6) C3 .0420(9) .0327(8) .0326(8) .0183(7) .0015(7) -.0006(7) C4 .0496(10) .0399(9) .0285(8) .0167(8) .0074(7) .0074(7) C5 .0515(11) .0259(8) .0422(10) .0080(8) -.0056(8) .0093(7) C6 .0377(9) .0390(9) .0410(9) .0142(8) -.0046(7) .0036(7) C7 .0353(9) .0420(9) .0285(8) .0170(8) .0090(7) .0083(7) C8 .0336(9) .0289(8) .0368(9) .0132(7) .0092(7) .0052(7) 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 Mn1 N5 2_656 2.1341(15) no Mn1 N5 . 2.1341(15) yes Mn1 O1 2_656 2.1866(12) no Mn1 O1 . 2.1866(12) yes Mn1 N1 . 2.4213(13) yes Mn1 N1 2_656 2.4213(13) no Mn2 O3 . 2.1616(13) yes Mn2 O3 2_545 2.1616(13) no Mn2 N6 2_545 2.1886(15) no Mn2 N6 . 2.1886(15) yes Mn2 O2 2_545 2.2132(13) no Mn2 O2 . 2.2132(13) yes S1 C7 . 1.6244(17) no S2 C8 . 1.6324(17) no N1 C3 . 1.479(2) no N1 C1 . 1.482(2) no N1 C2 . 1.4871(19) no N2 C5 . 1.468(2) no N2 C4 . 1.470(2) no N2 C1 . 1.472(2) no N3 C4 . 1.473(2) no N3 C2 . 1.474(2) no N3 C6 . 1.475(2) no N4 C5 . 1.471(2) no N4 C3 . 1.473(2) no N4 C6 . 1.476(2) no N5 C7 . 1.151(2) no N6 C8 . 1.149(2) no O1 H1OA . .818(5) no O1 H1OB . .818(5) no O2 H2OA . .823(5) no O2 H2OB . .822(5) no O3 H3OA . .815(5) no O3 H3OB . .816(5) no O4 H4OA . .819(5) no O4 H4OB . .818(5) no C1 H1A . .97 no C1 H1B . .97 no C2 H2A . .97 no C2 H2B . .97 no C3 H3A . .97 no C3 H3B . .97 no C4 H4A . .97 no C4 H4B . .97 no C5 H5A . .97 no C5 H5B . .97 no C6 H6A . .97 no C6 H6B . .97 no