#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2012445.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_2012445 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2002 _journal_volume 58 _journal_page_first m36 _journal_page_last m38 _publ_section_title ; catena-Poly[tri(urea-O)manganese(II)mercury(II)thiocyanate] ; loop_ _publ_author_name 'Wang, Xin Qiang' 'Yu, Wen Tao' 'Xu, Dong' 'Lu, Meng Kai' 'Yuan, Duo Rong' _chemical_formula_moiety 'C7 H12 Hg Mn N10 O3 S4' _chemical_formula_sum 'C7 H12 Hg Mn N10 O3 S4' _chemical_formula_weight 668.04 _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 7.5210(7) _cell_length_b 10.6669(9) _cell_length_c 13.3202(9) _cell_angle_alpha 80.185(6) _cell_angle_beta 82.009(7) _cell_angle_gamma 75.147(7) _cell_volume 1012.69(14) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 2.191 _diffrn_ambient_temperature 293(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_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol Hg1 .11801(3) .83307(2) .33629(2) .05191(11) Uani d . 1 . Hg Mn1 -.25073(10) .40068(7) .25381(5) .0377(2) Uani d . 1 . Mn S1 .1281(2) .60520(15) .42110(13) .0633(4) Uani d . 1 . S S2 .2927(3) .8242(2) .15528(14) .0843(6) Uani d . 1 . S S3 .2131(3) 1.00831(15) .4057(2) .0757(5) Uani d . 1 . S S4 -.2341(2) .92646(14) .32078(12) .0537(3) Uani d . 1 . S C1 .0023(7) .5626(5) .3463(4) .0426(11) Uani d . 1 . C C2 -.5556(8) .6837(6) .1825(4) .0477(12) Uani d . 1 . C C3 .0579(7) .1353(5) .3532(4) .0466(12) Uani d . 1 . C C4 -.2257(8) .9276(5) .1956(5) .0546(14) Uani d . 1 . C C5 -.0190(7) .3072(5) .0498(4) .0415(11) Uani d . 1 . C C6 -.5371(8) .2842(6) .1620(5) .063(2) Uani d . 1 . C C7 -.4855(6) .3153(5) .4589(4) .0377(10) Uani d . 1 . C N1 -.0825(6) .5254(4) .2972(3) .0487(10) Uani d . 1 . N N2 -.4482(7) .5861(5) .1990(4) .0545(11) Uani d . 1 . N N3 -.0486(7) .2241(4) .3189(4) .0503(11) Uani d . 1 . N N4 -.2178(9) .9340(6) .1084(5) .077(2) Uani d . 1 . N N5 .0874(8) .3334(5) -.0354(4) .0654(15) Uani d . 1 . N H5A .1088(8) .4101(5) -.0522(4) .078 Uiso calc R 1 . H H5B .1350(8) .2737(5) -.0739(4) .078 Uiso calc R 1 . H N6 -.0369(8) .1857(4) .0764(4) .0616(14) Uani d . 1 . N H6A -.0975(8) .1643(4) .1337(4) .074 Uiso calc R 1 . H H6B .0120(8) .1279(4) .0365(4) .074 Uiso calc R 1 . H N9 -.5002(8) .2071(5) .4287(4) .0602(13) Uani d . 1 . N H9A -.4580(8) .1910(5) .3677(4) .072 Uiso calc R 1 . H H9B -.5521(8) .1527(5) .4701(4) .072 Uiso calc R 1 . H N10 -.5469(6) .3337(4) .5555(3) .0498(11) Uani d . 1 . N H10A -.5354(6) .4017(4) .5781(3) .060 Uiso calc R 1 . H H10B -.5980(6) .2775(4) .5951(3) .060 Uiso calc R 1 . H O1 -.0878(5) .3948(3) .1055(3) .0483(9) Uani d . 1 . O O2 -.3973(5) .2729(4) .2029(3) .0511(9) Uani d . 1 . O O3 -.4110(5) .3965(3) .4008(3) .0462(8) Uani d . 1 . O N7 -.5441(17) .2077(11) .0933(12) .066(4) Uiso d P .59(3) 1 N H7A -.4480(17) .1484(11) .0768(12) .079 Uiso calc PR .59(3) 1 H H7B -.6446(17) .2180(11) .0657(12) .079 Uiso calc PR .59(3) 1 H N8 -.6875(12) .3780(8) .1862(6) .069(3) Uiso d P .69(2) 1 N H8A -.6836(12) .4282(8) .2296(6) .083 Uiso calc PR .69(2) 1 H H8B -.7875(12) .3877(8) .1583(6) .083 Uiso calc PR .69(2) 1 H N7' -.5834(19) .1797(14) .1369(14) .052(4) Uiso d P .41(3) 2 N H7'A -.5134(19) .1025(14) .1497(14) .062 Uiso calc PR .41(3) 2 H H7'B -.6829(19) .1906(14) .1082(14) .062 Uiso calc PR .41(3) 2 H N8' -.616(4) .409(3) .100(3) .135(13) Uiso d P .31(2) 2 N H8'A -.563(4) .474(3) .092(3) .162 Uiso calc PR .31(2) 2 H H8'B -.715(4) .418(3) .071(3) .162 Uiso calc PR .31(2) 2 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 Hg1 .04664(14) .03664(13) .0745(2) -.01145(9) -.00442(10) -.01239(9) Mn1 .0394(4) .0344(4) .0385(4) -.0095(3) .0019(3) -.0069(3) S1 .0744(10) .0502(8) .0743(10) -.0304(8) -.0330(8) .0108(7) S2 .0779(12) .0730(11) .0658(10) .0234(9) .0074(9) .0145(8) S3 .0701(10) .0381(7) .129(2) -.0079(7) -.0553(11) -.0108(8) S4 .0410(7) .0533(8) .0657(9) -.0089(6) .0015(6) -.0142(7) C1 .041(3) .030(2) .055(3) -.010(2) .001(2) -.002(2) C2 .046(3) .054(3) .040(3) -.010(3) .003(2) -.006(2) C3 .045(3) .039(3) .060(3) -.012(2) -.009(2) -.012(2) C4 .047(3) .036(3) .080(4) -.004(2) -.002(3) -.019(3) C5 .045(3) .039(3) .042(3) -.012(2) .000(2) -.008(2) C6 .048(3) .056(4) .089(5) -.004(3) -.018(3) -.026(3) C7 .035(2) .036(2) .043(3) -.009(2) .001(2) -.007(2) N1 .050(3) .043(2) .056(3) -.015(2) -.002(2) -.011(2) N2 .051(3) .050(3) .055(3) -.002(2) .003(2) -.010(2) N3 .054(3) .037(2) .059(3) -.008(2) -.011(2) -.005(2) N4 .086(4) .061(3) .079(4) .002(3) -.007(3) -.026(3) N5 .097(4) .044(3) .053(3) -.022(3) .026(3) -.018(2) N6 .087(4) .041(2) .056(3) -.023(2) .021(3) -.017(2) N9 .091(4) .049(3) .050(3) -.037(3) .007(3) -.010(2) N10 .064(3) .043(2) .045(2) -.024(2) .013(2) -.010(2) O1 .062(2) .039(2) .043(2) -.017(2) .012(2) -.0108(15) O2 .049(2) .053(2) .058(2) -.017(2) -.009(2) -.014(2) O3 .057(2) .038(2) .045(2) -.019(2) .009(2) -.0090(15) 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 Hg1 S1 . 2.4865(14) y Hg1 S3 . 2.514(2) y Hg1 S2 . 2.585(2) y Hg1 S4 . 2.6035(15) y Mn1 O3 . 2.152(3) y Mn1 O1 . 2.176(3) y Mn1 O2 . 2.197(4) y Mn1 N3 . 2.225(5) y Mn1 N2 . 2.226(5) y Mn1 N1 . 2.243(5) y S1 C1 . 1.653(6) y S2 C2 1_655 1.653(6) y S3 C3 1_565 1.667(6) y S4 C4 . 1.658(7) y C1 N1 . 1.152(7) y C2 N2 . 1.151(7) y C2 S2 1_455 1.653(6) y C3 N3 . 1.146(7) y C3 S3 1_545 1.667(6) y C4 N4 . 1.146(8) y C5 O1 . 1.254(6) ? C5 N6 . 1.321(6) ? C5 N5 . 1.327(7) ? C6 O2 . 1.220(7) ? C6 N7 . 1.341(12) ? C6 N8 . 1.346(10) ? C6 N7' . 1.354(14) ? C6 N8' . 1.48(3) ? C7 O3 . 1.250(6) ? C7 N9 . 1.320(6) ? C7 N10 . 1.335(6) ? N5 H5A . .86 ? N5 H5B . .86 ? N6 H6A . .86 ? N6 H6B . .86 ? N9 H9A . .86 ? N9 H9B . .86 ? N10 H10A . .86 ? N10 H10B . .86 ? N7 H7A . .86 ? N7 H7B . .86 ? N8 H8A . .86 ? N8 H8B . .86 ? N7' H7'A . .86 ? N7' H7'B . .86 ? N8' H8'A . .86 ? N8' H8'B . .86 ? _cod_database_code 2012445