#------------------------------------------------------------------------------ #$Date: 2009-11-18 14:56:34 +0000 (Wed, 18 Nov 2009) $ #$Revision: 858 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011582.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_2011582 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 1319 _journal_page_last 1320 _publ_section_title ; Bis[N-phenyl(dicyclohexylthiophosphinoyl)thiomethanamide-S,S']copper(II) ; loop_ _publ_author_name 'Horn, E.' 'Kurosawa, K.' 'Tiekink, E. R. T.' _chemical_formula_moiety 'C38 H56 CuN2 P2 S4 ' _chemical_formula_sum 'C38 H56 Cu N2 P2 S4' _[local]_cod_chemical_formula_sum_orig 'C38 H56 CuN2 P2 S4 ' _chemical_formula_iupac '[Cu (C19 H27 NPS2 )2 ]' _chemical_formula_weight 792.60 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' ' -x, -y, -z' _cell_length_a 8.4300(10) _cell_length_b 10.305(3) _cell_length_c 12.380(2) _cell_angle_alpha 89.90(2) _cell_angle_beta 82.310(10) _cell_angle_gamma 68.620(10) _cell_volume 991.1(3) _cell_formula_units_Z 1 _cell_measurement_temperature 293 _exptl_crystal_density_diffrn 1.328 _diffrn_ambient_temperature 293 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_calc_attached_atom _atom_site_refinement_flags _atom_site_occupancy Cu .0000 .0000 .0000 .04170(10) Uani d ? S 1 S(1) .01127(9) -.06800(10) -.17644(6) .0702(3) Uani d ? . 1.000 S(2) .29323(8) -.09424(8) .00246(6) .0501(2) Uani d ? . 1.000 P(1) .38695(8) -.13057(7) -.15628(6) .0368(2) Uani d ? . 1.000 N(1) .2918(2) -.2211(2) -.3221(2) .0405(6) Uani d ? . 1.000 C(1) .2240(3) -.1472(3) -.2338(2) .0388(7) Uani d ? . 1.000 C(2) .4473(3) .0120(3) -.2109(2) .0420(8) Uani d ? . 1.000 C(3) .2950(3) .1501(3) -.2015(3) .0554(9) Uani d ? . 1.000 C(4) .3552(4) .2690(3) -.2368(3) .0750(10) Uani d ? . 1.000 C(5) .4533(4) .2396(4) -.3504(3) .0860(10) Uani d ? . 1.000 C(6) .6010(4) .1033(3) -.3623(3) .0730(10) Uani d ? . 1.000 C(7) .5438(4) -.0174(3) -.3278(2) .0570(10) Uani d ? . 1.000 C(8) .5741(3) -.2922(3) -.1800(2) .0388(7) Uani d ? . 1.000 C(9) .7247(3) -.2841(3) -.1269(3) .0590(10) Uani d ? . 1.000 C(10) .8809(4) -.4202(4) -.1489(3) .0770(10) Uani d ? . 1.000 C(11) .8358(4) -.5436(4) -.1096(3) .0790(10) Uani d ? . 1.000 C(12) .6868(4) -.5521(3) -.1614(3) .0650(10) Uani d ? . 1.000 C(13) .5305(3) -.4183(3) -.1406(2) .0517(9) Uani d ? . 1.000 C(14) .1968(3) -.2554(3) -.3954(2) .0406(8) Uani d ? . 1.000 C(15) .0507(4) -.1623(3) -.4305(2) .0600(10) Uani d ? . 1.000 C(16) -.0242(4) -.2061(4) -.5091(3) .0720(10) Uani d ? . 1.000 C(17) .0413(4) -.3379(4) -.5515(3) .0760(10) Uani d ? . 1.000 C(18) .1881(5) -.4311(3) -.5185(3) .0750(10) Uani d ? . 1.000 C(19) .2647(4) -.3892(3) -.4417(2) .0580(10) Uani d ? . 1.000 H(1) .5249 .0235 -.1662 .050 Uiso c ? . 1.000 H(2) .2153 .1444 -.2470 .066 Uiso c ? . 1.000 H(3) .2406 .1684 -.1279 .066 Uiso c ? . 1.000 H(4) .2577 .3530 -.2349 .090 Uiso c ? . 1.000 H(5) .4278 .2793 -.1877 .090 Uiso c ? . 1.000 H(6) .3771 .2383 -.4001 .103 Uiso c ? . 1.000 H(7) .4960 .3119 -.3674 .103 Uiso c ? . 1.000 H(8) .6527 .0866 -.4366 .087 Uiso c ? . 1.000 H(9) .6828 .1076 -.3180 .087 Uiso c ? . 1.000 H(10) .6421 -.1010 -.3310 .068 Uiso c ? . 1.000 H(11) .4698 -.0275 -.3760 .068 Uiso c ? . 1.000 H(12) .6103 -.3063 -.2565 .047 Uiso c ? . 1.000 H(13) .7551 -.2096 -.1560 .070 Uiso c ? . 1.000 H(14) .6904 -.2674 -.0503 .070 Uiso c ? . 1.000 H(15) .9200 -.4337 -.2252 .093 Uiso c ? . 1.000 H(16) .9699 -.4143 -.1118 .093 Uiso c ? . 1.000 H(17) .9333 -.6270 -.1282 .095 Uiso c ? . 1.000 H(18) .8048 -.5334 -.0325 .095 Uiso c ? . 1.000 H(19) .7213 -.5693 -.2380 .078 Uiso c ? . 1.000 H(20) .6573 -.6268 -.1319 .078 Uiso c ? . 1.000 H(21) .4901 -.4049 -.0645 .062 Uiso c ? . 1.000 H(22) .4430 -.4256 -.1784 .062 Uiso c ? . 1.000 H(23) .0018 -.0688 -.4010 .072 Uiso c ? . 1.000 H(24) -.1242 -.1415 -.5334 .087 Uiso c ? . 1.000 H(25) -.0134 -.3665 -.6040 .091 Uiso c ? . 1.000 H(26) .2363 -.5242 -.5488 .090 Uiso c ? . 1.000 H(27) .3669 -.4538 -.4198 .070 Uiso c ? . 1.000 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 Cu .0317(2) .0561(4) .0385(3) -.0191(2) .0000(2) -.0067(2) S(1) .0311(4) .1278(8) .0494(5) -.0289(5) .0014(3) -.0320(5) S(2) .0351(4) .0711(6) .0366(4) -.0103(4) -.0057(3) -.0041(4) P(1) .0290(3) .0423(4) .0377(4) -.0114(3) -.0057(3) -.0010(3) N(1) .0340(10) .0470(10) .0380(10) -.0110(10) -.0074(9) -.0030(10) C(1) .0290(10) .052(2) .0380(10) -.0170(10) -.0050(10) -.0030(10) C(2) .0320(10) .044(2) .054(2) -.0170(10) -.0110(10) .0040(10) C(3) .040(2) .043(2) .076(2) -.0080(10) -.0070(10) .005(2) C(4) .055(2) .039(2) .123(3) -.008(2) -.012(2) .014(2) C(5) .063(2) .060(2) .138(4) -.025(2) -.014(2) .048(2) C(6) .056(2) .065(2) .091(3) -.020(2) .005(2) .030(2) C(7) .050(2) .053(2) .060(2) -.015(2) .0050(10) .008(2) C(8) .0330(10) .035(2) .043(2) -.0070(10) -.0020(10) -.0020(10) C(9) .038(2) .055(2) .082(2) -.0120(10) -.021(2) .003(2) C(10) .035(2) .066(2) .120(3) -.002(2) -.023(2) .001(2) C(11) .058(2) .060(2) .099(3) .005(2) -.018(2) .014(2) C(12) .073(2) .043(2) .070(2) -.014(2) .000(2) .010(2) C(13) .051(2) .049(2) .054(2) -.0170(10) -.0100(10) .0090(10) C(14) .0390(10) .049(2) .0330(10) -.0170(10) -.0020(10) -.0020(10) C(15) .050(2) .064(2) .053(2) -.004(2) -.0120(10) -.013(2) C(16) .046(2) .098(3) .062(2) -.011(2) -.019(2) -.018(2) C(17) .068(2) .112(3) .060(2) -.046(2) -.014(2) -.018(2) C(18) .096(3) .063(2) .069(2) -.031(2) -.014(2) -.018(2) C(19) .066(2) .050(2) .053(2) -.010(2) -.018(2) -.001(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Cu S(1) . . 2.2740(10) yes Cu S(2) . . 2.3070(10) yes S(1) C(1) . . 1.726(3) yes S(2) P(1) . . 1.9990(10) yes P(1) C(1) . . 1.834(3) yes P(1) C(2) . . 1.823(4) yes P(1) C(8) . . 1.820(3) yes N(1) C(1) . . 1.272(4) yes N(1) C(14) . . 1.412(4) yes C(2) C(3) . . 1.522(5) no C(2) C(7) . . 1.534(5) no C(2) H(1) . . .95 no C(3) C(4) . . 1.530(5) no C(3) H(2) . . .95 no C(3) H(3) . . .95 no C(4) C(5) . . 1.504(6) no C(4) H(4) . . .95 no C(4) H(5) . . .95 no C(5) C(6) . . 1.490(6) no C(5) H(6) . . .95 no C(5) H(7) . . .95 no C(6) C(7) . . 1.530(5) no C(6) H(8) . . .95 no C(6) H(9) . . .95 no C(7) H(10) . . .95 no C(7) H(11) . . .95 no C(8) C(9) . . 1.533(4) no C(8) C(13) . . 1.537(5) no C(8) H(12) . . .95 no C(9) C(10) . . 1.528(5) no C(9) H(13) . . .95 no C(9) H(14) . . .95 no C(10) C(11) . . 1.516(6) no C(10) H(15) . . .95 no C(10) H(16) . . .95 no C(11) C(12) . . 1.515(5) no C(11) H(17) . . .95 no C(11) H(18) . . .95 no C(12) C(13) . . 1.513(5) no C(12) H(19) . . .95 no C(12) H(20) . . .95 no C(13) H(21) . . .95 no C(13) H(22) . . .95 no C(14) C(15) . . 1.381(4) no C(14) C(19) . . 1.376(5) no C(15) C(16) . . 1.387(5) no C(15) H(23) . . .95 no C(16) C(17) . . 1.342(6) no C(16) H(24) . . .95 no C(17) C(18) . . 1.374(6) no C(17) H(25) . . .95 no C(18) C(19) . . 1.370(5) no C(18) H(26) . . .95 no C(19) H(27) . . .95 no