#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2013310.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_2013310 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2003 _journal_volume 59 _journal_page_first m124 _journal_page_last m127 _publ_section_title ; 1,3-Propanediammonium tetrathiotungstate and N,N,N',N'-tetramethylethylenediammonium tetrathiotungstate ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' loop_ _publ_author_name 'Srinivasan, Bikshandarkoil R. ' 'Dhuri, Sunder N.' 'N\"ather, Christian' 'Bensch, Wolfgang' _chemical_name_common ; 'N,N,N',N'-tetramethylethylenediammonium tetrathiotungstate' ; _chemical_formula_moiety 'C6 H18 N2 2+, S4 W 2-' _chemical_formula_sum 'C6 H18 N2 S4 W' _chemical_formula_iupac '(C6 H18 N2) [W S4]' _chemical_formula_weight 430.31 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 8.5916(11) _cell_length_b 12.3365(10) _cell_length_c 13.3799(9) _cell_angle_alpha 90.00 _cell_angle_beta 101.113(8) _cell_angle_gamma 90.00 _cell_volume 1391.5(2) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 2.054 _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_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 W1 0.72870(2) 0.739699(14) 0.523771(13) 0.02625(8) Uani d . 1 . . W S1 0.54564(16) 0.80789(12) 0.59831(11) 0.0406(3) Uani d . 1 . . S S2 0.94375(16) 0.83676(12) 0.56076(11) 0.0429(3) Uani d . 1 . . S S3 0.77895(17) 0.57189(11) 0.57564(12) 0.0419(3) Uani d . 1 . . S S4 0.64288(17) 0.74008(10) 0.35840(10) 0.0366(3) Uani d . 1 . . S C1 0.7826(7) 0.5689(5) 0.8550(6) 0.0559(17) Uani d . 1 . . C H1A 0.7638 0.5041 0.8147 0.084 Uiso calc R 1 . . H H1B 0.7669 0.5541 0.9228 0.084 Uiso calc R 1 . . H H1C 0.8895 0.5929 0.8574 0.084 Uiso calc R 1 . . H C2 0.6967(8) 0.7567(4) 0.8691(6) 0.0501(15) Uani d . 1 . . C H2A 0.6235 0.8111 0.8375 0.075 Uiso calc R 1 . . H H2B 0.8033 0.7814 0.8719 0.075 Uiso calc R 1 . . H H2C 0.6801 0.7432 0.9369 0.075 Uiso calc R 1 . . H N1 0.6704(5) 0.6547(3) 0.8085(3) 0.0316(8) Uani d . 1 . . N H1N1 0.6907 0.6691 0.7456 0.038 Uiso calc R 1 . . H C3 0.4999(6) 0.6205(4) 0.7953(4) 0.0356(11) Uani d . 1 . . C H3A 0.4318 0.6819 0.7726 0.043 Uiso calc R 1 . . H H3B 0.4780 0.5964 0.8602 0.043 Uiso calc R 1 . . H C4 0.4635(5) 0.5295(4) 0.7181(4) 0.0301(9) Uani d . 1 . . C H4A 0.5140 0.5449 0.6608 0.036 Uiso calc R 1 . . H H4B 0.5076 0.4624 0.7490 0.036 Uiso calc R 1 . . H N2 0.2894(5) 0.5155(3) 0.6805(3) 0.0306(9) Uani d . 1 . . N H1N2 0.2788 0.4602 0.6347 0.037 Uiso calc R 1 . . H C5 0.2041(7) 0.4804(5) 0.7622(5) 0.0466(14) Uani d . 1 . . C H5A 0.2564 0.4184 0.7967 0.070 Uiso calc R 1 . . H H5B 0.0966 0.4619 0.7324 0.070 Uiso calc R 1 . . H H5C 0.2044 0.5385 0.8100 0.070 Uiso calc R 1 . . H C6 0.2125(7) 0.6114(5) 0.6241(4) 0.0433(13) Uani d . 1 . . C H6A 0.1012 0.5976 0.6021 0.065 Uiso calc R 1 . . H H6B 0.2597 0.6247 0.5658 0.065 Uiso calc R 1 . . H H6C 0.2270 0.6737 0.6679 0.065 Uiso calc R 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 W1 0.02458(11) 0.03050(11) 0.02479(11) -0.00126(7) 0.00754(7) -0.00037(7) S1 0.0360(7) 0.0468(7) 0.0434(8) 0.0044(5) 0.0188(6) -0.0037(6) S2 0.0326(7) 0.0505(8) 0.0456(8) -0.0117(6) 0.0078(6) -0.0103(6) S3 0.0421(7) 0.0372(7) 0.0492(8) 0.0078(5) 0.0157(6) 0.0125(6) S4 0.0449(7) 0.0378(6) 0.0262(6) -0.0028(5) 0.0045(5) -0.0013(5) C1 0.038(3) 0.048(3) 0.074(5) 0.001(3) -0.008(3) 0.008(3) C2 0.043(3) 0.045(3) 0.059(4) -0.012(2) 0.002(3) -0.015(3) N1 0.026(2) 0.038(2) 0.029(2) -0.0035(16) 0.0032(16) 0.0000(17) C3 0.027(2) 0.047(3) 0.034(3) -0.003(2) 0.007(2) -0.010(2) C4 0.023(2) 0.033(2) 0.034(3) -0.0006(17) 0.0052(18) -0.0028(19) N2 0.023(2) 0.0307(19) 0.037(2) -0.0040(15) 0.0035(16) -0.0082(16) C5 0.038(3) 0.042(3) 0.066(4) -0.005(2) 0.023(3) 0.001(3) C6 0.038(3) 0.048(3) 0.038(3) 0.002(2) -0.008(2) 0.003(2) 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 W1 S2 . 2.1772(13) y W1 S1 . 2.1864(13) y W1 S4 . 2.1932(13) y W1 S3 . 2.1995(13) y C1 N1 . 1.485(7) y C1 H1A . 0.9600 n C1 H1B . 0.9600 n C1 H1C . 0.9600 n C2 N1 . 1.490(6) y C2 H2A . 0.9600 n C2 H2B . 0.9600 n C2 H2C . 0.9600 n N1 C3 . 1.502(6) y N1 H1N1 . 0.9100 n C3 C4 . 1.516(6) y C3 H3A . 0.9700 ?n C3 H3B . 0.9700 n C4 N2 . 1.493(6) y C4 H4A . 0.9700 n C4 H4B . 0.9700 n N2 C6 . 1.487(6) y N2 C5 . 1.492(7) y N2 H1N2 . 0.9100 n C5 H5A . 0.9600 n C5 H5B . 0.9600 n C5 H5C . 0.9600 n C6 H6A . 0.9600 n C6 H6B . 0.9600 n C6 H6C . 0.9600 n _cod_database_code 2013310