#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/20/2012092.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_2012092 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 781 _journal_page_last 783 _publ_section_title ; Potassium thiocyanato argentates: K~3~[Ag(SCN)~4~], K~4~[Ag~2~(SCN)~6~] and K[Ag(SCN)~2~] ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _publ_author_name 'Krautscheid, Harald' 'Gerber, Stefan' _chemical_name_common 'Potassium tetrathiocyanatoargentate' _chemical_formula_moiety 'K3 [Ag (S C N)4]' _chemical_formula_sum 'C4 Ag K3 N4 S4' _chemical_formula_weight 457.49 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 14.343(2) _cell_length_b 12.778(3) _cell_length_c 7.798(2) _cell_angle_alpha 90 _cell_angle_beta 102.772(18) _cell_angle_gamma 90 _cell_volume 1393.7(6) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 2.180 _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 K1 .52147(6) .25639(6) .08867(11) .0394(2) Uani d . 1 . . K K2 .29970(6) .99135(6) .65026(13) .0455(2) Uani d . 1 . . K K3 .02629(6) .25232(6) .53450(11) .0405(2) Uani d . 1 . . K Ag1 .22135(2) .48664(2) .63152(4) .04209(12) Uani d . 1 . . Ag S1 .22156(6) .32755(7) .83529(13) .0358(2) Uani d . 1 . . S S2 .12731(6) .42869(7) .32255(13) .0340(2) Uani d . 1 . . S S3 .38787(6) .55557(7) .61685(14) .0399(3) Uani d . 1 . . S S4 .14461(7) .63293(7) .78579(15) .0420(3) Uani d . 1 . . S C1 .3110(2) .2535(3) .8050(5) .0327(8) Uani d . 1 . . C C2 .0572(2) .5316(3) .2637(5) .0316(8) Uani d . 1 . . C C3 .4604(2) .4718(3) .7415(5) .0311(8) Uani d . 1 . . C C4 .2240(2) .7273(3) .7866(5) .0355(9) Uani d . 1 . . C N1 .3722(2) .1994(2) .7845(5) .0436(8) Uani d . 1 . . N N2 .0086(2) .6026(3) .2217(5) .0492(9) Uani d . 1 . . N N3 .5123(2) .4143(2) .8290(4) .0406(8) Uani d . 1 . . N N4 .2795(2) .7923(3) .7881(5) .0553(10) Uani d . 1 . . N 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 K1 .0431(5) .0421(5) .0316(5) .0007(4) .0053(4) .0056(4) K2 .0423(5) .0350(5) .0596(6) .0058(4) .0122(4) .0046(4) K3 .0529(5) .0379(4) .0296(5) -.0038(4) .0068(4) -.0008(4) Ag1 .03926(18) .03603(17) .0483(2) -.00027(12) .00383(14) .00173(14) S1 .0380(5) .0295(4) .0396(6) .0011(4) .0078(4) .0029(4) S2 .0332(5) .0262(4) .0402(6) .0027(4) .0033(4) -.0008(4) S3 .0301(5) .0347(5) .0520(7) -.0022(4) .0029(5) .0078(5) S4 .0333(5) .0343(5) .0600(7) -.0020(4) .0140(5) -.0056(5) C1 .0318(19) .0291(18) .034(2) -.0057(15) .0006(16) .0051(16) C2 .0344(19) .0296(18) .030(2) -.0017(16) .0062(17) -.0019(16) C3 .0323(18) .0282(17) .034(2) -.0058(15) .0101(17) -.0072(17) C4 .0322(19) .0297(18) .041(2) .0034(16) .0008(17) -.0043(17) N1 .0373(18) .0379(18) .052(2) .0003(15) .0028(16) -.0020(16) N2 .056(2) .0412(19) .050(2) .0131(17) .0111(18) .0044(18) N3 .0403(17) .0377(17) .045(2) .0027(15) .0119(16) .0037(16) N4 .048(2) .0383(19) .077(3) -.0072(16) .006(2) .0024(19) 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 K1 N3 1_554 2.841(3) no K1 N4 3_666 2.872(4) no K1 N3 4_565 2.897(3) no K1 N1 1_554 2.915(3) no K1 N1 4_565 2.946(3) no K1 C1 1_554 3.325(4) no K1 C3 4_565 3.339(4) no K1 S3 3_666 3.3789(14) no K1 S3 2_645 3.4300(14) no K1 K1 4_565 3.9023(11) no K1 K1 4_566 3.9023(11) no K1 K2 3_666 4.2937(14) no K2 N4 . 2.801(4) no K2 N3 2_656 2.842(3) no K2 N1 1_565 2.961(3) no K2 S2 4_576 3.2297(14) no K2 C3 2_656 3.365(3) no K2 S1 4_575 3.3803(15) no K2 S4 4_575 3.5710(16) no K2 S3 4_576 3.6280(18) no K2 Ag1 4_575 3.9616(16) no K2 Ag1 4_576 4.1580(15) no K2 K1 3_666 4.2937(14) no K2 K1 2_655 4.6017(14) no K3 N2 2_545 2.732(4) no K3 N2 3_566 2.779(4) no K3 S2 . 3.3119(13) no K3 S2 4_566 3.3249(14) no K3 S1 . 3.3712(15) no K3 S4 3_566 3.4189(15) no K3 S4 2_546 3.4377(14) no K3 C2 3_566 3.517(4) no K3 S1 4_565 3.6362(14) no K3 K3 4_565 3.8994(11) no K3 K3 4_566 3.8994(12) no K3 Ag1 . 4.0532(11) no Ag1 S3 . 2.5717(10) no Ag1 S1 . 2.5798(11) yes Ag1 S2 . 2.5953(12) yes Ag1 S4 . 2.5958(11) no Ag1 K2 4_576 3.9616(16) no Ag1 K2 4_575 4.1580(15) no S1 C1 . 1.653(4) yes S1 K2 4_576 3.3803(15) no S1 K3 4_566 3.6362(14) no S2 C2 . 1.657(4) no S2 K2 4_575 3.2297(14) no S2 K3 4_565 3.3249(14) no S3 C3 . 1.651(4) no S3 K1 3_666 3.3789(14) no S3 K1 2_655 3.4300(14) no S3 K2 4_575 3.6280(18) no S4 C4 . 1.657(4) no S4 K3 3_566 3.4189(15) no S4 K3 2_556 3.4377(14) no S4 K2 4_576 3.5710(16) no C1 N1 . 1.154(4) yes C1 K1 1_556 3.325(4) no C2 N2 . 1.147(4) no C2 K3 3_566 3.517(4) no C3 N3 . 1.155(4) no C3 K1 4_566 3.339(4) no C3 K2 2_646 3.365(3) no C4 N4 . 1.148(4) no N1 K1 1_556 2.915(3) no N1 K1 4_566 2.946(3) no N1 K2 1_545 2.961(3) no N2 K3 2 2.732(4) no N2 K3 3_566 2.779(4) no N3 K1 1_556 2.841(3) no N3 K2 2_646 2.842(3) no N3 K1 4_566 2.897(3) no N4 K1 3_666 2.872(4) no _cod_database_code 2012092