#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2005294.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_2005294 _journal_name_full 'Acta Crystallographica' _journal_year 1996 _journal_volume C52 _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 '[Cu(C6 H7 N S)4 ] B F4' _chemical_formula_moiety '[Cu(C6 H7 N S)4 ] [B F4]' _chemical_formula_sum 'C24 H28 B Cu F4 N4 S4' _chemical_formula_weight 651.09 _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' _symmetry_space_group_name_H-M 'P 21/c' _cell_length_a 13.183(6) _cell_length_b 7.833(2) _cell_length_c 27.80(1) _cell_angle_alpha 90 _cell_angle_beta 90.56(4) _cell_angle_gamma 90 _cell_volume 2871(2) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.507 _cell_measurement_temperature 298(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 Cu 1 .28090(3) .02368(6) .12672(1) .0560(2) S1 1 .30758(6) .1033(1) .04706(3) .0616(3) N1 1 .4579(2) .2208(4) -.00638(9) .0534(6) C11 1 .4222(2) .1958(4) .0388(1) .0515(7) C12 1 .4859(3) .2500(6) .0768(1) .072(1) H12 1 .4650(3) .2347(6) .1084(1) .08 C13 1 .5774(3) .3244(7) .0683(2) .082(1) H13 1 .6181(3) .3597(7) .0940(2) .08 C14 1 .6096(3) .3473(6) .0218(2) .080(1) H14 1 .6720(3) .3980(6) .0157(2) .08 C15 1 .5496(3) .2954(5) -.0146(1) .069(1) H15 1 .5709(3) .3106(5) -.0461(1) .08 C16 1 .3957(3) .1720(6) -.0484(1) .072(1) H16A 1 .4317(3) .1980(6) -.0773(1) .08 H16B 1 .3330(3) .2344(6) -.0480(1) .08 H16C 1 .3817(3) .0518(6) -.0472(1) .08 S2 1 .32599(6) .2214(1) .18828(3) .0608(2) N2 1 .1520(2) .3987(4) .1832(1) .0585(7) C21 1 .2150(2) .2992(4) .2100(1) .0515(7) C22 1 .1837(3) .2647(5) .2573(1) .0592(8) H22 1 .2250(3) .1976(5) .2770(1) .08 C23 1 .0954(3) .3258(6) .2753(2) .072(1) H23 1 .0770(3) .3019(6) .3068(2) .08 C24 1 .0333(3) .4240(7) .2460(2) .085(1) H24 1 -.0280(3) .4658(7) .2574(2) .08 C25 1 .0623(3) .4582(6) .2010(2) .079(1) H25 1 .0203(3) .5240(6) .1814(2) .08 C26 1 .1783(3) .4465(6) .1339(1) .075(1) H26A 1 .1255(3) .5167(6) .1205(1) .08 H26B 1 .1857(3) .3453(6) .1148(1) .08 H26C 1 .2410(3) .5089(6) .1342(1) .08 S3 1 .39287(6) -0.1988(1) .14345(3) .0576(2) N3 1 .4433(2) -0.3749(4) .2223(1) .0568(6) C31 1 .3725(2) -0.2736(4) .1999(1) .0494(7) C32 1 .2852(3) -0.2351(5) .2265(1) .0601(8) H32 1 .2352(3) -0.1665(5) .2127(1) .08 C33 1 .2720(3) -0.2957(5) .2721(1) .072(1) H33 1 .2130(3) -0.2708(5) .2887(1) .08 C34 1 .3474(4) -0.3949(6) .2933(1) .078(1) H34 1 .3404(4) -0.4346(6) .3246(1) .08 C35 1 .4300(3) -0.4323(5) .2680(1) .072(1) H35 1 .4801(3) -0.5000(5) .2820(1) .08 C36 1 .5346(3) -0.4280(6) .1967(2) .074(1) H36A 1 .5343(3) -0.3784(6) .1651(2) .08 H36B 1 .5357(3) -0.5502(6) .1941(2) .08 H36C 1 .5937(3) -0.3901(6) .2142(2) .08 S4 1 .10641(6) -.0100(1) .13286(3) .0641(3) N4 1 -.0369(2) -.0805(5) .0673(1) .0676(8) C41 1 .0617(2) -0.1050(4) .0818(1) .0539(8) C42 1 .1205(3) -0.2101(5) .0527(1) .0620(8) H42 1 .1882(3) -0.2284(5) .0609(1) .08 C43 1 .0812(4) -0.2866(6) .0127(2) .083(1) H43 1 .1215(4) -0.3579(6) -.0058(2) .08 C44 1 -.0186(5) -0.2581(8) -.0003(2) .096(2) H44 1 -.0462(5) -0.3082(8) -.0278(2) .08 C45 1 -.0744(3) -0.1573(7) .0273(2) .085(2) H45 1 -0.1420(3) -0.1388(7) .0188(2) .08 C46 1 -0.1036(3) .0298(8) .0951(2) .095(2) H46A 1 -.0669(3) .0750(8) .1223(2) .08 H46B 1 -0.1605(3) -.0352(8) .1062(2) .08 H46C 1 -0.1271(3) .1220(8) .0752(2) .08 B 1 -0.1808(4) -0.4642(8) .1146(2) .075(1) F1 1 -0.2050(3) -0.4743(6) .0673(1) .125(1) F2 1 -.0880(3) -0.4070(7) .1207(2) .159(2) F3 1 -0.2436(5) -0.344(1) .1303(2) .238(4) F4 1 -0.2007(5) -0.6003(9) .1371(3) .247(4)