data_2011583 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 1316 _journal_page_last 1318 _publ_section_title ; (Benzoxazole-2-thiolato)(benzoxazole-2-thione)bis(triphenylphosphine)copper(I) ; loop_ _publ_author_name 'Nakahodo, T.' 'Horn, E.' 'Tiekink, E.R.T.' _chemical_formula_moiety 'C50 H39 Cu N2 O2 P2 S2 ' _chemical_formula_sum 'C50 H39 Cu N2 O2 P2 S2 ' _chemical_formula_iupac '[Cu(C7 H4 NOS)(C7 H5 NOS)(C18 H15 P) 2 ]' _chemical_formula_weight 889.48 _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 12.499(2) _cell_length_b 13.173(2) _cell_length_c 14.615(3) _cell_angle_alpha 85.16(2) _cell_angle_beta 79.05(2) _cell_angle_gamma 66.15(2) _cell_volume 2160.6(8) _cell_formula_units_Z 2 _cell_measurement_temperature 293 _exptl_crystal_density_diffrn 1.367 _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 .21512(2) -.31592(2) -.26695(2) .03983(7) Uani d ? . 1.000 S(1) .08456(4) -.25670(4) -.12293(3) .0471(2) Uani d ? . 1.000 S(2) .39080(4) -.48450(4) -.24330(4) .0519(2) Uani d ? . 1.000 P(1) .26696(4) -.17107(4) -.32523(3) .03740(10) Uani d ? . 1.000 P(2) .12159(4) -.39051(4) -.34584(3) .03540(10) Uani d ? . 1.000 O(1) .12890(10) -.11110(10) -.03739(8) .0436(4) Uani d ? . 1.000 O(2) .34200(10) -.64130(10) -.13992(9) .0490(4) Uani d ? . 1.000 N(1) .25000(10) -.28770(10) -.01490(10) .0452(5) Uani d ? . 1.000 N(2) .31810(10) -.49950(10) -.05820(10) .0492(5) Uani d ? . 1.000 C(1) .1618(2) -.2221(2) -.05580(10) .0396(5) Uani d ? . 1.000 C(2) .2058(2) -.1109(2) .01910(10) .0410(6) Uani d ? . 1.000 C(3) .2103(2) -.0207(2) .05730(10) .0539(7) Uani d ? . 1.000 C(4) .2956(2) -.0458(2) .1132(2) .0628(8) Uani d ? . 1.000 C(5) .3715(2) -.1542(2) .1294(2) .0665(8) Uani d ? . 1.000 C(6) .3648(2) -.2435(2) .0911(2) .0607(7) Uani d ? . 1.000 C(7) .2800(2) -.2194(2) .03420(10) .0430(6) Uani d ? . 1.000 C(8) .3480(2) -.53960(10) -.14310(10) .0399(5) Uani d ? . 1.000 C(9) .2868(2) -.5726(2) .00360(10) .0476(6) Uani d ? . 1.000 C(10) .2450(2) -.5680(2) .0987(2) .0741(8) Uani d ? . 1.000 C(11) .2174(2) -.6561(2) .1369(2) .0823(9) Uani d ? . 1.000 C(12) .2303(2) -.7420(2) .0833(2) .0788(9) Uani d ? . 1.000 C(13) .2742(2) -.7480(2) -.0105(2) .0676(8) Uani d ? . 1.000 C(14) .3010(2) -.6606(2) -.04750(10) .0481(6) Uani d ? . 1.000 C(15) .3423(2) -.1259(2) -.25190(10) .0416(6) Uani d ? . 1.000 C(16) .4161(2) -.2036(2) -.19750(10) .0511(6) Uani d ? . 1.000 C(17) .4763(2) -.1724(2) -.1422(2) .0678(8) Uani d ? . 1.000 C(18) .4634(2) -.0645(2) -.1415(2) .0735(9) Uani d ? . 1.000 C(19) .3919(2) .0137(2) -.1955(2) .0734(9) Uani d ? . 1.000 C(20) .3296(2) -.0158(2) -.25060(10) .0587(7) Uani d ? . 1.000 C(21) .1364(2) -.04430(10) -.33730(10) .0374(5) Uani d ? . 1.000 C(22) .0541(2) -.0001(2) -.25810(10) .0491(6) Uani d ? . 1.000 C(23) -.0501(2) .0914(2) -.26400(10) .0541(7) Uani d ? . 1.000 C(24) -.0737(2) .1397(2) -.3491(2) .0581(7) Uani d ? . 1.000 C(25) .0076(2) .0976(2) -.42730(10) .0668(8) Uani d ? . 1.000 C(26) .1128(2) .0064(2) -.42230(10) .0549(6) Uani d ? . 1.000 C(27) .3616(2) -.18580(10) -.43960(10) .0409(5) Uani d ? . 1.000 C(28) .4514(2) -.1466(2) -.46100(10) .0581(7) Uani d ? . 1.000 C(29) .5218(2) -.1635(2) -.5487(2) .0701(9) Uani d ? . 1.000 C(30) .5029(2) -.2193(2) -.61610(10) .0668(8) Uani d ? . 1.000 C(31) .4142(2) -.2575(2) -.59640(10) .0629(8) Uani d ? . 1.000 C(32) .3439(2) -.2415(2) -.50880(10) .0516(7) Uani d ? . 1.000 C(33) -.03080(10) -.29790(10) -.35630(10) .0356(5) Uani d ? . 1.000 C(34) -.0707(2) -.1875(2) -.33150(10) .0422(6) Uani d ? . 1.000 C(35) -.1852(2) -.1137(2) -.33900(10) .0525(6) Uani d ? . 1.000 C(36) -.2608(2) -.1492(2) -.37120(10) .0603(7) Uani d ? . 1.000 C(37) -.2224(2) -.2594(2) -.39560(10) .0579(7) Uani d ? . 1.000 C(38) -.1085(2) -.3334(2) -.38790(10) .0450(6) Uani d ? . 1.000 C(39) .1065(2) -.51630(10) -.29280(10) .0408(5) Uani d ? . 1.000 C(40) .0731(2) -.5195(2) -.19720(10) .0510(6) Uani d ? . 1.000 C(41) .0572(2) -.6122(2) -.1545(2) .0658(8) Uani d ? . 1.000 C(42) .0763(2) -.7020(2) -.2059(2) .0739(9) Uani d ? . 1.000 C(43) .1108(2) -.7004(2) -.3004(2) .0718(9) Uani d ? . 1.000 C(44) .1259(2) -.6087(2) -.34430(10) .0557(7) Uani d ? . 1.000 C(45) .1948(2) -.43450(10) -.46520(10) .0373(5) Uani d ? . 1.000 C(46) .3154(2) -.5032(2) -.47870(10) .0514(6) Uani d ? . 1.000 C(47) .3775(2) -.5377(2) -.5677(2) .0597(7) Uani d ? . 1.000 C(48) .3201(2) -.5041(2) -.64360(10) .0568(7) Uani d ? . 1.000 C(49) .2015(2) -.4360(2) -.63110(10) .0519(7) Uani d ? . 1.000 C(50) .1380(2) -.4006(2) -.54220(10) .0432(6) Uani d ? . 1.000 H(2) .3181 -.4312 -.0418 .059 Uiso c ? . 1.000 H(3) .1513 .0635 .0445 .065 Uiso c ? . 1.000 H(4) .3035 .0212 .1453 .075 Uiso c ? . 1.000 H(5) .4374 -.1691 .1729 .080 Uiso c ? . 1.000 H(6) .4225 -.3280 .1048 .073 Uiso c ? . 1.000 H(10) .2346 -.4998 .1405 .089 Uiso c ? . 1.000 H(11) .1848 -.6571 .2108 .099 Uiso c ? . 1.000 H(12) .2050 -.8075 .1160 .095 Uiso c ? . 1.000 H(13) .2866 -.8171 -.0522 .081 Uiso c ? . 1.000 H(16) .4271 -.2892 -.1980 .061 Uiso c ? . 1.000 H(17) .5335 -.2336 -.0996 .081 Uiso c ? . 1.000 H(18) .5100 -.0407 -.0979 .088 Uiso c ? . 1.000 H(19) .3837 .0986 -.1955 .088 Uiso c ? . 1.000 H(20) .2717 .0464 -.2922 .070 Uiso c ? . 1.000 H(22) .0715 -.0374 -.1909 .059 Uiso c ? . 1.000 H(23) -.1133 .1251 -.2014 .065 Uiso c ? . 1.000 H(24) -.1558 .2102 -.3538 .070 Uiso c ? . 1.000 H(25) -.0101 .1359 -.4941 .080 Uiso c ? . 1.000 H(26) .1766 -.0252 -.4850 .066 Uiso c ? . 1.000 H(28) .4666 -.1027 -.4090 .070 Uiso c ? . 1.000 H(29) .5915 -.1329 -.5645 .084 Uiso c ? . 1.000 H(30) .5580 -.2326 -.6841 .080 Uiso c ? . 1.000 H(31) .3989 -.3004 -.6492 .075 Uiso c ? . 1.000 H(32) .2744 -.2725 -.4939 .062 Uiso c ? . 1.000 H(34) -.0121 -.1589 -.3060 .051 Uiso c ? . 1.000 H(35) -.2152 -.0280 -.3197 .063 Uiso c ? . 1.000 H(36) -.3497 -.0914 -.3774 .072 Uiso c ? . 1.000 H(37) -.2816 -.2875 -.4206 .069 Uiso c ? . 1.000 H(38) -.0794 -.4193 -.4064 .054 Uiso c ? . 1.000 H(40) .0593 -.4499 -.1555 .061 Uiso c ? . 1.000 H(41) .0295 -.6132 -.0799 .079 Uiso c ? . 1.000 H(42) .0641 -.7736 -.1721 .089 Uiso c ? . 1.000 H(43) .1265 -.7714 -.3411 .086 Uiso c ? . 1.000 H(44) .1527 -.6084 -.4191 .067 Uiso c ? . 1.000 H(46) .3608 -.5298 -.4195 .062 Uiso c ? . 1.000 H(47) .4709 -.5909 -.5775 .072 Uiso c ? . 1.000 H(48) .3683 -.5313 -.7127 .068 Uiso c ? . 1.000 H(49) .1569 -.4097 -.6906 .062 Uiso c ? . 1.000 H(50) .0448 -.3468 -.5333 .052 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 .04650(10) .04160(10) .03720(10) -.02200(10) -.01150(10) .00290(10) S(1) .0450(3) .0580(3) .0424(3) -.0237(3) -.0051(2) -.0106(2) S(2) .0429(3) .0569(3) .0425(3) -.0107(3) -.0016(2) .0099(3) P(1) .0411(3) .0370(3) .0369(3) -.0179(2) -.0097(2) .0037(2) P(2) .0376(3) .0359(3) .0349(3) -.0158(2) -.0088(2) -.0006(2) O(1) .0505(8) .0358(7) .0428(8) -.0128(6) -.0129(6) -.0027(6) O(2) .0617(9) .0421(8) .0439(8) -.0206(7) -.0098(7) -.0014(6) N(1) .0470(10) .0364(9) .0500(10) -.0106(8) -.0152(8) -.0065(8) N(2) .0690(10) .0332(9) .0400(10) -.0167(8) -.0042(8) -.0009(7) C(1) .0440(10) .0410(10) .0330(10) -.0186(9) .0002(8) -.0050(8) C(2) .0460(10) .0420(10) .0350(10) -.0182(9) -.0038(9) -.0035(9) C(3) .0650(10) .0440(10) .0560(10) -.0260(10) -.0070(10) -.0080(10) C(4) .069(2) .071(2) .062(2) -.0390(10) -.0090(10) -.0190(10) C(5) .061(2) .083(2) .063(2) -.0280(10) -.0230(10) -.0140(10) C(6) .0550(10) .0580(10) .066(2) -.0110(10) -.0250(10) -.0050(10) C(7) .0460(10) .0410(10) .0410(10) -.0138(9) -.0078(9) -.0058(9) C(8) .0330(10) .0360(10) .0440(10) -.0065(8) -.0071(8) .0028(9) C(9) .0500(10) .0370(10) .0430(10) -.0080(10) -.0020(10) .0051(9) C(10) .092(2) .058(2) .0440(10) -.0090(10) .0060(10) -.0010(10) C(11) .071(2) .080(2) .062(2) -.010(2) .0130(10) .0250(10) C(12) .065(2) .071(2) .095(2) -.0310(10) -.006(2) .032(2) C(13) .079(2) .0540(10) .080(2) -.0380(10) -.0170(10) .0130(10) C(14) .0450(10) .0460(10) .0500(10) -.0160(10) -.0090(10) .0060(10) C(15) .0430(10) .0500(10) .0380(10) -.0250(10) -.0072(9) .0004(9) C(16) .0440(10) .0620(10) .0530(10) -.0250(10) -.0130(10) .0050(10) C(17) .0520(10) .101(2) .062(2) -.0380(10) -.0240(10) .0080(10) C(18) .071(2) .120(2) .058(2) -.063(2) -.0130(10) -.010(2) C(19) .093(2) .076(2) .075(2) -.058(2) -.010(2) -.0130(10) C(20) .072(2) .0570(10) .0590(10) -.0350(10) -.0200(10) .0020(10) C(21) .0400(10) .0350(10) .0400(10) -.0175(9) -.0110(8) .0046(8) C(22) .0550(10) .0430(10) .0420(10) -.0140(10) -.0070(10) .0080(9) C(23) .0540(10) .0450(10) .0560(10) -.0170(10) .0040(10) .0000(10) C(24) .0520(10) .0420(10) .071(2) -.0080(10) -.0170(10) .0070(10) C(25) .077(2) .0570(10) .0470(10) -.0060(10) -.0210(10) .0130(10) C(26) .0620(10) .0520(10) .0390(10) -.0120(10) -.0060(10) .0050(10) C(27) .0420(10) .0390(10) .0400(10) -.0154(9) -.0064(9) .0025(8) C(28) .0600(10) .073(2) .0530(10) -.0400(10) -.0040(10) -.0030(10) C(29) .063(2) .093(2) .063(2) -.0480(10) .0060(10) .0030(10) C(30) .065(2) .080(2) .0450(10) -.0260(10) .0070(10) .0000(10) C(31) .075(2) .071(2) .0430(10) -.0300(10) -.0030(10) -.0090(10) C(32) .0550(10) .0560(10) .0500(10) -.0280(10) -.0050(10) -.0040(10) C(33) .0350(10) .0400(10) .0300(9) -.0146(8) -.0058(8) .0016(8) C(34) .0430(10) .0440(10) .0410(10) -.0179(9) -.0068(9) -.0035(9) C(35) .0510(10) .0440(10) .0530(10) -.0080(10) -.0070(10) -.0050(10) C(36) .0390(10) .066(2) .064(2) -.0070(10) -.0110(10) -.0020(10) C(37) .0470(10) .072(2) .0630(10) -.0280(10) -.0190(10) -.0010(10) C(38) .0420(10) .0480(10) .0470(10) -.0190(10) -.0078(9) -.0047(9) C(39) .0410(10) .0370(10) .0480(10) -.0175(9) -.0153(9) .0044(9) C(40) .0570(10) .0490(10) .0500(10) -.0260(10) -.0100(10) .0060(10) C(41) .071(2) .072(2) .060(2) -.0380(10) -.0140(10) .0230(10) C(42) .078(2) .056(2) .101(2) -.0390(10) -.033(2) .030(2) C(43) .088(2) .0410(10) .097(2) -.0310(10) -.031(2) .0050(10) C(44) .068(2) .0450(10) .0600(10) -.0250(10) -.0210(10) .0010(10) C(45) .0410(10) .0360(10) .0370(10) -.0170(9) -.0051(8) -.0054(8) C(46) .0420(10) .0560(10) .0510(10) -.0110(10) -.0110(10) -.0050(10) C(47) .0420(10) .0610(10) .062(2) -.0080(10) .0000(10) -.0120(10) C(48) .0580(10) .0640(10) .0460(10) -.0260(10) .0070(10) -.0160(10) C(49) .0580(10) .0610(10) .0390(10) -.0260(10) -.0070(10) -.0010(10) C(50) .0430(10) .0450(10) .0390(10) -.0160(9) -.0053(9) -.0035(9) 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) . . 2.3760(10) yes Cu S(2) . . 2.4670(10) yes Cu P(1) . . 2.3026(8) yes Cu P(2) . . 2.3006(8) yes S(1) C(1) . . 1.701(2) yes S(2) C(8) . . 1.672(3) yes P(1) C(15) . . 1.826(2) no P(1) C(21) . . 1.827(2) no P(1) C(27) . . 1.830(3) no P(2) C(33) . . 1.827(2) no P(2) C(39) . . 1.834(2) no P(2) C(45) . . 1.831(2) no O(1) C(1) . . 1.385(3) yes O(1) C(2) . . 1.382(3) yes O(2) C(8) . . 1.368(3) yes O(2) C(14) . . 1.391(3) yes N(1) C(1) . . 1.309(3) yes N(1) C(7) . . 1.395(3) yes N(2) C(8) . . 1.316(3) yes N(2) C(9) . . 1.385(3) yes N(2) H(2) . . .95 no C(2) C(3) . . 1.380(3) no C(2) C(7) . . 1.379(3) no C(3) C(4) . . 1.384(4) no C(3) H(3) . . 1.08 no C(4) C(5) . . 1.388(4) no C(4) H(4) . . 1.08 no C(5) C(6) . . 1.384(4) no C(5) H(5) . . 1.08 no C(6) C(7) . . 1.391(3) no C(6) H(6) . . 1.08 no C(9) C(10) . . 1.386(4) no C(9) C(14) . . 1.364(4) no C(10) C(11) . . 1.386(4) no C(10) H(10) . . 1.08 no C(11) C(12) . . 1.368(5) no C(11) H(11) . . 1.08 no C(12) C(13) . . 1.372(4) no C(12) H(12) . . 1.08 no C(13) C(14) . . 1.368(4) no C(13) H(13) . . 1.08 no C(15) C(16) . . 1.382(3) no C(15) C(20) . . 1.395(3) no C(16) C(17) . . 1.388(4) no C(16) H(16) . . 1.08 no C(17) C(18) . . 1.365(4) no C(17) H(17) . . 1.08 no C(18) C(19) . . 1.367(4) no C(18) H(18) . . 1.08 no C(19) C(20) . . 1.393(4) no C(19) H(19) . . 1.08 no C(20) H(20) . . 1.08 no C(21) C(22) . . 1.384(3) no C(21) C(26) . . 1.385(3) no C(22) C(23) . . 1.383(4) no C(22) H(22) . . 1.08 no C(23) C(24) . . 1.376(4) no C(23) H(23) . . 1.08 no C(24) C(25) . . 1.363(4) no C(24) H(24) . . 1.08 no C(25) C(26) . . 1.386(4) no C(25) H(25) . . 1.08 no C(26) H(26) . . 1.08 no C(27) C(28) . . 1.391(3) no C(27) C(32) . . 1.396(3) no C(28) C(29) . . 1.389(4) no C(28) H(28) . . 1.08 no C(29) C(30) . . 1.384(4) no C(29) H(29) . . 1.08 no C(30) C(31) . . 1.368(4) no C(30) H(30) . . 1.08 no C(31) C(32) . . 1.387(4) no C(31) H(31) . . 1.08 no C(32) H(32) . . 1.08 no C(33) C(34) . . 1.389(3) no C(33) C(38) . . 1.396(3) no C(34) C(35) . . 1.387(3) no C(34) H(34) . . 1.08 no C(35) C(36) . . 1.377(4) no C(35) H(35) . . 1.08 no C(36) C(37) . . 1.388(4) no C(36) H(36) . . 1.08 no C(37) C(38) . . 1.382(4) no C(37) H(37) . . 1.08 no C(38) H(38) . . 1.08 no C(39) C(40) . . 1.382(3) no C(39) C(44) . . 1.398(3) no C(40) C(41) . . 1.393(4) no C(40) H(40) . . 1.08 no C(41) C(42) . . 1.370(4) no C(41) H(41) . . 1.08 no C(42) C(43) . . 1.368(4) no C(42) H(42) . . 1.08 no C(43) C(44) . . 1.384(4) no C(43) H(43) . . 1.08 no C(44) H(44) . . 1.08 no C(45) C(46) . . 1.394(3) no C(45) C(50) . . 1.390(3) no C(46) C(47) . . 1.390(4) no C(46) H(46) . . 1.08 no C(47) C(48) . . 1.380(4) no C(47) H(47) . . 1.08 no C(48) C(49) . . 1.373(4) no C(48) H(48) . . 1.08 no C(49) C(50) . . 1.394(3) no C(49) H(49) . . 1.08 no C(50) H(50) . . 1.08 no