#------------------------------------------------------------------------------ #$Date: 2015-01-27 19:58:39 +0000 (Tue, 27 Jan 2015) $ #$Revision: 130149 $ #$URL: svn://www.crystallography.net/cod/cif/8/10/08/8100845.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_8100845 loop_ _publ_author_name 'Kristiansson, Olof' _publ_section_title ; Crystal structure of bis(4-nitrobenzoate)tetraaquamanganese(II) dihydrate, [Mn(p-NO~2~C~6~H~4~COO)~2~(H~2~O)~4~] · 2H~2~O, and of bis(4-nitrobenzoate)tetraaquanickel(II) dihydrate, [Ni(p-NO~2~C~6~H~4~COO)~2~(H~2~O)~4~] · 2H~2~O ; _journal_issue 1 _journal_name_full 'Zeitschrift f\"ur Kristallographie - New Crystal Structures' _journal_page_first 86 _journal_page_last 88 _journal_volume 216 _journal_year 2001 _chemical_formula_structural 'C14 H20 Mn N2 O14' _chemical_formula_sum 'C14 H20 Mn N2 O14' _chemical_formula_weight 495.26 _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 92.7070(10) _cell_angle_beta 91.985(2) _cell_angle_gamma 119.1000(10) _cell_formula_units_Z 1 _cell_length_a 7.3302(6) _cell_length_b 7.3884(6) _cell_length_c 10.6470(9) _cell_measurement_temperature 295(2) _cell_volume 502.18(7) _diffrn_ambient_temperature 295(2) _exptl_crystal_density_diffrn 1.638 _[local]_cod_cif_authors_sg_H-M P-1 _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 8100845 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Mn Mn 0.0000 0.0000 0.0000 0.03263(13) Uani 1 1 a d S . . C1 C 0.1841(2) 0.1753(2) 0.27500(14) 0.0336(3) Uani 1 2 i d . . . C2 C 0.3432(2) 0.2114(2) 0.38163(13) 0.0308(3) Uani 1 2 i d . . . C3 C 0.5356(2) 0.2280(2) 0.35918(14) 0.0353(3) Uani 1 2 i d . . . H3 H 0.5686 0.2159 0.2767 0.042 Uiso 1 2 i calc R . . C4 C 0.6801(2) 0.2626(2) 0.45818(14) 0.0344(3) Uani 1 2 i d . . . H4 H 0.8100 0.2753 0.4436 0.041 Uiso 1 2 i calc R . . C5 C 0.6238(2) 0.2774(2) 0.57868(13) 0.0322(3) Uani 1 2 i d . . . C6 C 0.4338(2) 0.2592(2) 0.60506(14) 0.0368(4) Uani 1 2 i d . . . H6 H 0.4008 0.2688 0.6878 0.044 Uiso 1 2 i calc R . . C7 C 0.2924(2) 0.2264(2) 0.50497(14) 0.0351(3) Uani 1 2 i d . . . H7 H 0.1630 0.2143 0.5204 0.042 Uiso 1 2 i calc R . . N1 N 0.7746(2) 0.3094(2) 0.68482(12) 0.0409(3) Uani 1 2 i d . . . O1 O 0.1353(2) 0.2881(2) -0.09484(16) 0.0686(5) Uani 1 2 i d D . . O2 O 0.2233(2) -0.0648(2) -0.09740(12) 0.0519(3) Uani 1 2 i d D . . O3 O 0.5836(2) 0.3049(2) 0.03592(13) 0.0454(3) Uani 1 2 i d D . . O4 O 0.22222(16) 0.13638(17) 0.16431(9) 0.0377(3) Uani 1 2 i d . . . O5 O 0.02645(19) 0.1846(2) 0.30254(11) 0.0561(4) Uani 1 2 i d . . . O6 O 0.7269(2) 0.3248(3) 0.79131(12) 0.0738(5) Uani 1 2 i d . . . O7 O 0.9397(2) 0.3179(2) 0.66243(11) 0.0537(3) Uani 1 2 i d . . . H1A H 0.069(3) 0.287(3) -0.1522(19) 0.076(8) Uiso 1 2 i d D . . H1B H 0.210(4) 0.402(3) -0.064(2) 0.102(10) Uiso 1 2 i d D . . H2A H 0.161(3) -0.112(3) -0.1702(18) 0.077(7) Uiso 1 2 i d D . . H2B H 0.256(4) -0.150(3) -0.074(2) 0.076(8) Uiso 1 2 i d D . . H3A H 0.544(3) 0.266(3) -0.0341(17) 0.064(7) Uiso 1 2 i d D . . H3B H 0.481(3) 0.261(3) 0.0761(19) 0.062(7) Uiso 1 2 i d D . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Mn 0.0271(2) 0.0374(2) 0.03367(19) 0.00021(13) -0.00255(14) 0.01640(15) C1 0.0281(8) 0.0384(8) 0.0345(8) 0.0009(6) -0.0005(7) 0.0168(7) C2 0.0300(8) 0.0312(7) 0.0319(7) 0.0010(6) -0.0005(6) 0.0157(7) C3 0.0351(8) 0.0455(9) 0.0287(7) 0.0014(6) 0.0030(7) 0.0225(7) C4 0.0297(8) 0.0421(8) 0.0350(8) 0.0037(6) 0.0032(6) 0.0201(7) C5 0.0324(8) 0.0329(8) 0.0309(7) 0.0029(6) -0.0029(6) 0.0160(7) C6 0.0384(9) 0.0447(9) 0.0283(7) 0.0018(7) 0.0050(7) 0.0211(8) C7 0.0291(8) 0.0427(8) 0.0359(8) 0.0020(7) 0.0038(7) 0.0194(7) N1 0.0406(8) 0.0472(8) 0.0334(7) 0.0040(6) -0.0029(6) 0.0205(7) O1 0.0676(10) 0.0431(8) 0.0714(10) 0.0130(7) -0.0334(8) 0.0100(7) O2 0.0461(8) 0.0749(9) 0.0466(7) -0.0106(7) -0.0089(6) 0.0409(7) O3 0.0346(7) 0.0551(8) 0.0373(7) 0.0032(6) 0.0020(6) 0.0148(6) O4 0.0296(6) 0.0500(7) 0.0320(5) -0.0025(5) -0.0017(5) 0.0190(5) O5 0.0429(7) 0.0988(10) 0.0403(7) -0.0052(7) -0.0036(6) 0.0467(7) O6 0.0621(9) 0.1308(14) 0.0292(7) 0.0036(7) -0.0001(6) 0.0481(9) O7 0.0392(7) 0.0807(9) 0.0478(7) 0.0041(6) -0.0050(6) 0.0349(7) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Mn O1 2.1804(14) 2 n Mn O1 2.1804(14) . y Mn O4 2.1838(10) . y Mn O4 2.1838(10) 2 n Mn O2 2.1945(12) 2 n Mn O2 2.1945(12) . y C1 O5 1.2348(18) . y C1 O4 1.2722(18) . y C1 C2 1.5157(19) . y C2 C3 1.385(2) . n C2 C7 1.391(2) . n C3 C4 1.3901(19) . n C4 C5 1.377(2) . n C5 C6 1.374(2) . n C5 N1 1.4792(17) . n C6 C7 1.3864(19) . n N1 O7 1.2139(18) . n N1 O6 1.2143(18) . n