#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2013374.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_2013374 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2003 _journal_volume 59 _journal_page_first m146 _journal_page_last m148 _publ_section_title ; catena-Poly[[diaquamanganese(II)]-di-\m-1,1,3,3-tetracyano- 2-ethoxypropenido-\k^4^N^1^:N^3^] ; loop_ _publ_author_name 'Schlueter, John A.' 'Geiser, Urs' _chemical_formula_moiety 'C18 H14 Mn N8 O4' _chemical_formula_sum 'C18 H14 Mn N8 O4' _chemical_formula_iupac '[Mn (C9 H5 N4 O)2 (H2 O)2]' _chemical_formula_weight 461.31 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.3288(4) _cell_length_b 8.5220(4) _cell_length_c 9.3793(5) _cell_angle_alpha 81.387(2) _cell_angle_beta 69.135(2) _cell_angle_gamma 64.589(2) _cell_volume 561.88(5) _cell_formula_units_Z 1 _cell_measurement_temperature 298(2) _exptl_crystal_density_diffrn 1.363 _diffrn_ambient_temperature 298(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 0.5000 0.0000 0.0000 0.03213(8) Uani d S 1 . . Mn O1 -0.43193(12) 0.39205(13) 0.33564(11) 0.0485(2) Uani d . 1 . . O N1 -0.2798(2) 0.0179(2) 0.51965(15) 0.0693(4) Uani d . 1 . . N N2 0.20933(14) 0.03498(16) 0.13662(13) 0.0479(3) Uani d . 1 . . N N3 0.05351(17) 0.22325(18) -0.14891(14) 0.0563(3) Uani d . 1 . . N N4 -0.38877(17) 0.71315(14) 0.02737(15) 0.0524(3) Uani d . 1 . . N C1 -0.21734(17) 0.08245(18) 0.41148(14) 0.0447(3) Uani d . 1 . . C C2 0.05068(15) 0.09102(15) 0.19925(13) 0.0367(2) Uani d . 1 . . C C3 -0.06721(16) 0.29736(15) -0.04356(14) 0.0389(2) Uani d . 1 . . C C4 -0.31460(17) 0.56999(15) 0.05451(15) 0.0402(2) Uani d . 1 . . C C5 -0.14447(14) 0.16424(15) 0.27649(12) 0.0356(2) Uani d . 1 . . C C6 -0.26621(14) 0.31830(14) 0.22797(13) 0.0342(2) Uani d . 1 . . C C7 -0.21947(15) 0.39306(14) 0.08284(13) 0.0359(2) Uani d . 1 . . C C8 -0.60236(18) 0.4995(2) 0.3007(2) 0.0629(4) Uani d . 1 . . C H8A -0.5943 0.4650 0.2036 0.075 Uiso calc R 1 . . H H8B -0.6205 0.6204 0.2939 0.075 Uiso calc R 1 . . H C9 -0.7618(2) 0.4773(3) 0.4244(3) 0.0895(7) Uani d . 1 . . C H9A -0.8768 0.5474 0.4033 0.134 Uiso calc R 1 . . H H9B -0.7691 0.5127 0.5198 0.134 Uiso calc R 1 . . H H9C -0.7426 0.3575 0.4301 0.134 Uiso calc R 1 . . H O2 0.44706(13) -0.01725(14) -0.20677(10) 0.0471(2) Uani d D 1 . . O H21 0.343(2) 0.048(2) -0.212(2) 0.071 Uiso d D 1 . . H H22 0.521(2) -0.004(2) -0.2875(18) 0.071 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 0.02289(11) 0.02929(12) 0.03303(12) -0.00629(8) -0.00370(8) 0.00433(8) O1 0.0269(4) 0.0551(5) 0.0424(5) -0.0024(4) -0.0020(3) -0.0088(4) N1 0.0577(8) 0.0906(10) 0.0434(7) -0.0326(8) -0.0029(6) 0.0191(6) N2 0.0275(4) 0.0568(6) 0.0438(6) -0.0116(4) -0.0065(4) 0.0140(5) N3 0.0455(6) 0.0587(7) 0.0424(6) -0.0071(5) -0.0063(5) -0.0020(5) N4 0.0489(6) 0.0341(5) 0.0607(7) -0.0092(5) -0.0140(5) 0.0049(5) C1 0.0330(5) 0.0551(7) 0.0341(6) -0.0143(5) -0.0043(4) 0.0056(5) C2 0.0284(5) 0.0400(5) 0.0337(5) -0.0117(4) -0.0075(4) 0.0086(4) C3 0.0338(5) 0.0355(5) 0.0389(6) -0.0089(4) -0.0109(4) 0.0055(4) C4 0.0351(5) 0.0334(5) 0.0455(6) -0.0102(4) -0.0108(5) 0.0007(4) C5 0.0252(4) 0.0388(5) 0.0324(5) -0.0101(4) -0.0030(4) 0.0039(4) C6 0.0248(4) 0.0344(5) 0.0361(5) -0.0082(4) -0.0048(4) -0.0037(4) C7 0.0302(5) 0.0290(5) 0.0396(5) -0.0068(4) -0.0084(4) 0.0012(4) C8 0.0264(5) 0.0716(10) 0.0674(10) -0.0058(6) -0.0069(6) 0.0002(8) C9 0.0359(8) 0.1136(18) 0.0956(15) -0.0259(10) 0.0007(9) -0.0035(13) O2 0.0347(4) 0.0611(6) 0.0339(4) -0.0147(4) -0.0049(3) 0.0012(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 Mn1 O2 . 2.1743(10) Y Mn1 N2 . 2.2084(10) Y Mn1 N4 1_645 2.2221(11) Y O1 C6 . 1.3314(12) Y O1 C8 . 1.4447(17) Y N1 C1 . 1.1424(17) Y N2 C2 . 1.1439(14) Y N3 C3 . 1.1491(16) Y N4 C4 . 1.1432(16) Y C1 C5 . 1.4172(16) Y C2 C5 . 1.4079(14) Y C3 C7 . 1.4177(16) Y C4 C7 . 1.4059(15) Y C5 C6 . 1.4022(15) Y C6 C7 . 1.4093(16) Y C8 C9 . 1.482(2) Y O2 H21 . 0.824(14) N O2 H22 . 0.816(14) N _cod_database_code 2013374