#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1001326.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_1001326 _chemical_name_systematic 'Bis(octasulfur) diimidohexasulfur' _chemical_formula_structural '(S8)2 (S6 (N H)2)' _chemical_formula_sum 'H2 N2 S22' _publ_section_title ; Etude chimique structurale et spectrographique du complexe par transfert de charge 2S~8~-S~6~(N H)~2~ ; loop_ _publ_author_name 'Garcia-Fernandez, H' 'Gasperin, M' 'Freymann, R' _journal_name_full ; Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, Serie C, Sciences Chimiques (1966-) ; _journal_coden_ASTM CHDCAQ _journal_volume 295 _journal_year 1982 _journal_page_first 1109 _journal_page_last 1112 _cell_length_a 10.883 _cell_length_b 10.73 _cell_length_c 10.674 _cell_angle_alpha 90 _cell_angle_beta 95.67 _cell_angle_gamma 90 _cell_volume 1240.4 _cell_formula_units_Z 2 _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_Int_Tables_number 14 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,1/2+y,1/2-z' '-x,-y,-z' 'x,1/2-y,1/2+z' loop_ _atom_type_symbol _atom_type_oxidation_number S0 0.000 N0 0.000 H0 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_attached_hydrogens _atom_site_calc_flag S1 S0 4 e 0.2364(1) 0.5245(1) 0.0288(2) 0.9167 0 d S2 S0 4 e 0.1550(1) 0.3555(2) 0.0102(2) 0.9167 0 d S3 S0 4 e 0.2572(2) 0.2498(1) 0.9004(2) 0.9167 0 d S4 S0 4 e 0.3741(1) 0.1430(1) 0.0167(1) 0.9167 0 d S5 S0 4 e 0.5396(1) 0.2309(1) 0.0392(1) 0.9167 0 d S6 S0 4 e 0.5519(1) 0.3214(1) 0.2083(1) 0.9167 0 d S7 S0 4 e 0.5109(2) 0.4983(1) 0.1773(1) 0.9167 0 d S8 S0 4 e 0.3352(1) 0.5264(1) 0.2007(1) 0.9167 0 d S9 S0 4 e 0.1781(3) -0.1094(4) 0.0839(4) 0.4583 0 d S10 S0 4 e 0.0509(4) -0.0721(3) 0.2051(3) 0.4583 0 d S11 S0 4 e 0.0066(4) 0.1118(3) 0.1884(3) 0.4583 0 d S12 S0 4 e -0.1547(3) 0.1269(3) 0.0814(3) 0.4583 0 d S13 S0 4 e -0.1201(3) 0.1679(3) -0.0964(3) 0.4583 0 d S14 S0 4 e -0.1283(3) 0.0081(4) -0.1943(3) 0.4583 0 d S15 S0 4 e 0.0505(4) -0.0490(5) -0.2035(4) 0.4583 0 d S16 S0 4 e 0.0902(3) -0.1842(3) -0.0773(4) 0.4583 0 d N1 N0 4 e 0.2364(1) 0.5245(1) 0.0288(2) 0.0833 2 d N2 N0 4 e 0.1550(1) 0.3555(2) 0.0102(2) 0.0833 2 d N3 N0 4 e 0.2572(2) 0.2498(1) 0.9004(2) 0.0833 2 d N4 N0 4 e 0.3741(1) 0.1430(1) 0.0167(1) 0.0833 2 d N5 N0 4 e 0.5396(1) 0.2309(1) 0.0392(1) 0.0833 2 d N6 N0 4 e 0.5519(1) 0.3214(1) 0.2083(1) 0.0833 2 d N7 N0 4 e 0.5109(2) 0.4983(1) 0.1773(1) 0.0833 2 d N8 N0 4 e 0.3352(1) 0.5264(1) 0.2007(1) 0.0833 2 d N9 N0 4 e 0.1781(3) -0.1094(4) 0.0839(4) 0.0417 2 d N10 N0 4 e 0.0509(4) -0.0721(3) 0.2051(3) 0.0417 2 d N11 N0 4 e 0.0066(4) 0.1118(3) 0.1884(3) 0.0417 2 d N12 N0 4 e -0.1547(3) 0.1269(3) 0.0814(3) 0.0417 2 d N13 N0 4 e -0.1201(3) 0.1679(3) -0.0964(3) 0.0417 2 d N14 N0 4 e -0.1283(3) 0.0081(4) -0.1943(3) 0.0417 2 d N15 N0 4 e 0.0505(4) -0.0490(5) -0.2035(4) 0.0417 2 d N16 N0 4 e 0.0902(3) -0.1842(3) -0.0773(4) 0.0417 2 d H1 H0 4 e -1. -1. -1. 1. 0 dum _refine_ls_R_factor_all 0.066