#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2007123.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_2007123 _journal_name_full 'Acta Crystallographica' _journal_year 1998 _journal_volume C54 _journal_page_first 317 _journal_page_last 319 _publ_section_title ; H~2~N(CH~2~)~2~NH~3~^+^.[Mn{H~2~N(CH~2~)~2~NH~2~}~3~]^2+^.[SbSe~4~]^3-^ ; loop_ _publ_author_name 'Wendland, Frank' 'N\"ather, Christian' 'Schur, Michael' 'Bensch, Wolfgang' _chemical_name_common ; Manganese tris(ethylendiamine) ethylenediammonium tetraselenoantimonat ; _chemical_formula_sum 'C8 H33 Mn N8 Sb Se4' _chemical_formula_iupac '(C2 H9 N2)[Mn(C2 H8 N2)3][SbSe4]' _chemical_formula_weight 733.95 _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 8.981(4) _cell_length_b 9.720(3) _cell_length_c 14.451(4) _cell_angle_alpha 104.83(3) _cell_angle_beta 92.42(3) _cell_angle_gamma 110.62(3) _cell_volume 1129.1(7) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 2.159 _diffrn_ambient_temperature 293(2) _refine_ls_R_factor_obs .0428 _refine_ls_wR_factor_obs .1073 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_disorder_group _atom_site_type_symbol Sb .38247(5) .07626(4) .22800(3) .02712(12) Uani d . 1 . Sb Se1 .21693(11) .17617(9) .33818(6) .0505(2) Uani d . 1 . Se Se2 .26665(9) -.20751(7) .16392(5) .0417(2) Uani d . 1 . Se Se3 .38993(9) .18711(7) .09155(5) .0374(2) Uani d . 1 . Se Se4 .66344(9) .16686(8) .30717(5) .0396(2) Uani d . 1 . Se Mn .71177(12) .69170(10) .31491(7) .0305(2) Uani d . 1 . Mn N1 .7043(13) .7985(11) .1957(6) .084(3) Uani d . 1 . N H1N .8014(13) .8678(11) .1942(6) .100 Uiso d PR .50 . H H2N .6319(13) .8438(11) .2016(6) .100 Uiso d PR .50 . H H3N .7460(13) .9015(11) .2202(6) .100 Uiso d PR .50 . H H4N .6015(13) .7701(11) .1693(6) .100 Uiso d PR .50 . H C1 .793(3) .753(2) .1222(13) .060(4) Uani d P .50 1 C H1A .908(3) .806(2) .1439(13) .072 Uiso calc PR .50 1 H H1B .766(3) .776(2) .0638(13) .072 Uiso calc PR .50 1 H C1' .650(3) .652(2) .1017(10) .062(5) Uani d P .50 2 C H1A' .538(3) .588(2) .0999(10) .074 Uiso calc PR .50 2 H H1B' .658(3) .686(2) .0439(10) .074 Uiso calc PR .50 2 H C2 .7407(16) .5719(12) .1031(6) .083(4) Uani d . 1 . C H2A .6355(16) .5216(12) .0640(6) .100 Uiso calc R 1 1 H H2B .8155(16) .5397(12) .0652(6) .100 Uiso calc R 1 1 H N2 .7337(8) .5163(7) .1875(4) .0462(15) Uani d . 1 . N H5N .6481(8) .4276(7) .1761(4) .055 Uiso d R 1 . H H6N .8230(8) .4980(7) .1998(4) .055 Uiso d R 1 . H N3 .9839(7) .8100(7) .3551(5) .049(2) Uani d . 1 . N H7N 1.0146(7) .9113(7) .3620(5) .059 Uiso d R 1 . H H8N 1.0328(7) .7698(7) .3086(5) .059 Uiso d R 1 . H C3 1.0284(10) .7850(10) .4468(6) .060(2) Uani d . 1 . C H3A 1.0036(10) .8537(10) .4999(6) .072 Uiso calc R 1 . H H3B 1.1433(10) .8089(10) .4568(6) .072 Uiso calc R 1 . H C4 .9403(12) .6226(10) .4467(6) .060(2) Uani d . 1 . C H4A .9744(12) .5546(10) .3985(6) .072 Uiso calc R 1 . H H4B .9664(12) .6113(10) .5095(6) .072 Uiso calc R 1 . H N4 .7661(9) .5795(7) .4253(4) .051(2) Uani d . 1 . N H9N .7182(9) .4767(7) .4017(4) .061 Uiso d R 1 . H H10N .7269(9) .6097(7) .4799(4) .061 Uiso d R 1 . H N5 .4415(7) .5697(7) .3041(5) .052(2) Uani d . 1 . N H11N .4151(7) .4679(7) .2931(5) .063 Uiso d R 1 . H H12N .3896(7) .5855(7) .2557(5) .063 Uiso d R 1 . H C5 .3977(9) .6363(9) .3967(6) .049(2) Uani d . 1 . C H5A .4368(9) .6020(9) .4467(6) .058 Uiso calc R 1 . H H5B .2815(9) .6009(9) .3920(6) .058 Uiso calc R 1 . H C6 .4675(9) .8080(8) .4240(5) .043(2) Uani d . 1 . C H6A .4207(9) .8428(8) .3773(5) .051 Uiso calc R 1 . H H6B .4419(9) .8497(8) .4870(5) .051 Uiso calc R 1 . H N6 .6430(7) .8638(6) .4268(4) .0386(13) Uani d . 1 . N H13N .6778(7) .9552(6) .4143(4) .046 Uiso d R 1 . H H14N .6904(7) .8771(6) .4863(4) .046 Uiso d R 1 . H N7 1.0319(10) .4187(10) .2034(6) .068(2) Uani d . 1 . N H15N 1.031(13) .338(13) .253(8) .09(3) Uiso d . 1 . H H16N 1.09(2) .501(19) .265(11) .17(6) Uiso d . 1 . H C7 1.0446(11) .3447(10) .1080(7) .062(2) Uani d . 1 . C H7A 1.1554(11) .3544(10) .1045(7) .074 Uiso calc R 1 . H H7B 1.0168(11) .3958(10) .0644(7) .074 Uiso calc R 1 . H C8 .9371(10) .1764(9) .0748(6) .055(2) Uani d . 1 . C H8A .9567(10) .1302(9) .0110(6) .066 Uiso calc R 1 . H H8B .9641(10) .1252(9) .1186(6) .066 Uiso calc R 1 . H N8 .7669(8) .1527(8) .0712(5) .0431(14) Uani d . 1 . N H17N .732(9) .159(8) .125(5) .03(2) Uiso d . 1 . H H18N .725(10) .192(9) .036(6) .05(2) Uiso d . 1 . H H19N .710(9) .044(9) .035(5) .034(18) Uiso 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 Sb .0308(2) .0237(2) .0258(2) .0085(2) .00500(15) .00772(14) Se1 .0647(5) .0503(4) .0461(4) .0303(4) .0277(4) .0147(3) Se2 .0493(4) .0243(3) .0440(4) .0073(3) -.0029(3) .0082(3) Se3 .0458(4) .0330(3) .0314(3) .0098(3) .0001(3) .0140(3) Se4 .0363(4) .0366(3) .0392(4) .0069(3) -.0044(3) .0108(3) Mn .0324(5) .0301(5) .0291(4) .0117(4) .0064(4) .0084(4) N1 .139(9) .099(7) .064(5) .088(7) .044(5) .044(5) C1 .075(13) .062(11) .055(10) .031(10) .022(9) .030(9) C1' .104(16) .083(13) .026(7) .063(13) .010(8) .023(8) C2 .115(9) .071(6) .042(5) .014(6) .032(5) .008(4) N2 .039(3) .044(3) .046(3) .014(3) .008(3) -.001(3) N3 .036(3) .041(3) .058(4) .004(3) .013(3) .008(3) C3 .046(5) .063(5) .055(5) .018(4) .002(4) -.004(4) C4 .074(6) .060(5) .054(5) .041(5) -.008(4) .010(4) N4 .075(5) .036(3) .043(3) .021(3) .015(3) .015(3) N5 .032(3) .034(3) .073(4) .004(3) .004(3) -.002(3) C5 .037(4) .049(4) .061(5) .014(3) .020(3) .018(4) C6 .049(4) .045(4) .036(3) .024(3) .014(3) .006(3) N6 .043(3) .032(3) .039(3) .015(3) .007(2) .007(2) N7 .053(5) .064(5) .067(5) .014(4) .002(4) -.006(4) C7 .043(5) .054(5) .076(6) .012(4) .006(4) .008(4) C8 .048(5) .047(4) .061(5) .020(4) .007(4) -.003(4) N8 .037(3) .046(4) .039(3) .015(3) -.002(3) .003(3) 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 Sb Se3 . 2.4701(10) Y Sb Se1 . 2.4726(12) Y Sb Se4 . 2.4753(15) Y Sb Se2 . 2.4775(13) Y Mn N2 . 2.235(6) Y Mn N1 . 2.237(7) Y Mn N5 . 2.274(6) Y Mn N4 . 2.275(6) Y Mn N3 . 2.278(6) Y Mn N6 . 2.286(5) Y N1 C1 . 1.43(2) N N1 C1' . 1.61(2) N C1 C2 . 1.60(2) N C1' C2 . 1.31(2) N C2 N2 . 1.450(11) N N3 C3 . 1.471(11) N C3 C4 . 1.496(13) N C4 N4 . 1.467(11) N N5 C5 . 1.464(10) N C5 C6 . 1.497(10) N C6 N6 . 1.470(9) N N7 C7 . 1.412(12) N C7 C8 . 1.511(12) N C8 N8 . 1.460(10) N