#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2005295.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_2005295 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1996 _journal_volume 52 _journal_page_first 1914 _journal_page_last 1917 _publ_section_title ; Thione Compounds of Copper and Silver: Tetrakis[1-methyl-2(1H)-pyridinethione-S]copper(I) Tetrafluoroborate and Tetrakis[1-methyl-2(1H)-pyridinethione-S]silver(I) Tetrafluoroborate ; _chemical_formula_iupac '[Ag(C6 H7 N S)4] B F4' _chemical_formula_moiety '[Ag(C6 H7 N S)4][B F4]' _chemical_formula_sum 'C24 H28 Ag B F4 N4 S4' _chemical_formula_weight 695.42 _symmetry_cell_setting monoclinic _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_ _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 13.350(3) _cell_length_b 7.755(3) _cell_length_c 28.028(8) _cell_angle_alpha 90 _cell_angle_beta 90.15(2) _cell_angle_gamma 90 _cell_volume 2902(2) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.592 _cell_measurement_temperature 200(2) loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Ag 1 .27816(3) .50956(5) .37426(1) .0462(2) S1 1 .30974(9) .5985(2) .46092(4) .0477(3) N1 1 .4650(3) .7196(5) .5100(1) .0417(8) C11 1 .4212(3) .7016(6) .4659(2) .040(1) C12 1 .4737(4) .7737(7) .4271(2) .051(1) H12 1 .4452(4) .7674(7) .3960(2) .08 C13 1 .5654(4) .8531(7) .4331(2) .056(1) H13 1 .5999(4) .8990(7) .4064(2) .08 C14 1 .6066(4) .8655(7) .4782(2) .055(1) H14 1 .6697(4) .9195(7) .4830(2) .08 C15 1 .5551(4) .7989(7) .5156(2) .051(1) H15 1 .5830(4) .8080(7) .5467(2) .08 C16 1 .4118(4) .6563(7) .5524(2) .051(1) H16A 1 .3485(4) .6028(7) .5426(2) .08 H16B 1 .3979(4) .7531(7) .5739(2) .08 H16C 1 .4534(4) .5710(7) .5689(2) .08 S2 1 .32642(9) .7370(2) .31056(4) .0458(3) N2 1 .1478(3) .8949(5) .3170(1) .0440(9) C21 1 .2133(3) .8036(6) .2894(2) .041(1) C22 1 .1831(4) .7695(6) .2423(2) .047(1) H22 1 .2265(4) .7067(6) .2219(2) .08 C23 1 .0932(4) .8244(7) .2253(2) .057(1) H23 1 .0747(4) .8006(7) .1932(2) .08 C24 1 .0281(4) .9156(8) .2548(2) .067(2) H24 1 -.0351(4) .9542(8) .2434(2) .08 C25 1 .0575(4) .9473(7) .2999(2) .060(1) H25 1 .0136(4) 1.0085(7) .3204(2) .08 C26 1 .1733(4) .9400(7) .3666(2) .056(1) H26A 1 .2399(4) .8949(7) .3744(2) .08 H26B 1 .1237(4) .8896(7) .3882(2) .08 H26C 1 .1733(4) 1.0657(7) .3701(2) .08 S3 1 .39684(9) .2635(2) .35224(4) .0458(3) N3 1 .4419(3) .1152(5) .2694(1) .0430(9) C31 1 .3721(3) .2076(5) .2949(2) .039(1) C32 1 .2837(3) .2525(6) .2708(2) .045(1) H32 1 .2334(3) .3155(6) .2872(2) .08 C33 1 .2682(4) .2076(7) .2241(2) .055(1) H33 1 .2078(4) .2392(7) .2085(2) .08 C34 1 .3419(4) .1151(7) .1996(2) .058(1) H34 1 .3326(4) .0846(7) .1671(2) .08 C35 1 .4256(4) .0703(7) .2228(2) .053(1) H35 1 .4752(4) .0054(7) .2065(2) .08 C36 1 .5340(4) .0566(7) .2928(2) .054(1) H36A 1 .5354(4) .0982(7) .3258(2) .08 H36B 1 .5921(4) .1021(7) .2755(2) .08 H36C 1 .5362(4) -.0697(7) .2926(2) .08 S4 1 .08845(9) .4637(2) .36946(4) .0529(3) N4 1 -.0410(3) .3854(5) .4397(2) .050(1) C41 1 .0560(3) .3722(6) .4222(2) .042(1) C42 1 .1226(4) .2808(6) .4513(2) .046(1) H42 1 .1902(4) .2680(6) .4413(2) .08 C43 1 .0933(4) .2082(7) .4943(2) .061(1) H43 1 .1403(4) .1463(7) .5132(2) .08 C44 1 -.0043(4) .2262(8) .5094(2) .060(1) H44 1 -.0252(4) .1776(8) .5388(2) .08 C45 1 -.0690(4) .3130(8) .4820(2) .060(2) H45 1 -0.1364(4) .3247(8) .4923(2) .08 C46 1 -0.1159(4) .4803(8) .4121(2) .067(2) H46A 1 -.0853(4) .5246(8) .3828(2) .08 H46B 1 -0.1412(4) .5768(8) .4312(2) .08 H46C 1 -0.1714(4) .4031(8) .4039(2) .08 B 1 .1898(5) .5171(8) .1128(2) .057(2) F1 1 .2149(3) .5691(5) .0680(1) .0758(9) F2 1 .2061(4) .3415(5) .1155(2) .108(1) F3 1 .0969(4) .5649(9) .1219(2) .157(3) F4 1 .2581(5) .595(1) .1421(2) .162(3) _cod_database_code 2005295