#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2004858.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_2004858 _journal_name_full 'Acta Crystallographica C' _journal_volume 52 _journal_year 1996 _journal_page_first 1117 _journal_page_last 1119 _publ_section_title ; Chlorotris(triphenylphosphine)copper(I) Tetrahydrofuran Solvate ; _chemical_formula_iupac '[Cu Cl (C18 H15 P1)3], C4 H8 O1' _chemical_formula_moiety 'C54 H45 Cl1 Cu1 P3,C4 H8 O1' _chemical_formula_sum 'C58 H53 Cl Cu O P3' _[local]_cod_chemical_formula_sum_orig 'C58 H53 Cl1 Cu1 O1 P3' _chemical_formula_weight 957.90 _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 13.314(5) _cell_length_b 10.077(5) _cell_length_c 36.510(10) _cell_angle_alpha 90 _cell_angle_beta 94.85(3) _cell_angle_gamma 90 _cell_volume 4880(3) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.304 _cell_measurement_temperature 293(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 .30117(6) .71255(9) .10146(2) .0296(3) Cl 1 .3177(2) .4986(2) .07880(6) .0484(6) P1 1 .17698(14) .8073(2) .06004(5) .0320(6) P2 1 .25456(15) .6809(2) .16130(5) .0346(6) P3 1 .46700(13) .7925(2) .10126(5) .0305(5) C11 1 .1500(5) .9832(7) .0686(2) .031(2) C12 1 .1312(6) 1.0163(9) .1046(2) .047(2) H12 1 .1280(6) .9498(9) .1222(2) .055(4) C13 1 .1173(6) 1.1467(10) .1142(2) .056(3) H13 1 .1040(6) 1.1677(10) .1382(2) .055(4) C14 1 .1230(6) 1.2467(8) .0886(3) .053(3) H14 1 .1138(6) 1.3348(8) .0951(3) .055(4) C15 1 .1421(6) 1.2149(9) .0534(3) .056(2) H15 1 .1458(6) 1.2818(9) .0359(3) .055(4) C16 1 .1561(5) 1.0841(8) .0436(2) .039(2) H16 1 .1699(5) 1.0640(8) .0196(2) .055(4) C21 1 .2015(5) .8012(7) .0117(2) .030(2) C22 1 .1287(6) .8333(7) -.0165(2) .046(2) H22 1 .0654(6) .8609(7) -.0106(2) .055(4) C23 1 .1473(7) .8254(8) -.0528(2) .057(3) H23 1 .0977(7) .8479(8) -.0712(2) .055(4) C24 1 .2402(7) .7839(10) -.0616(2) .066(3) H24 1 .2532(7) .7789(10) -.0862(2) .055(4) C25 1 .3142(6) .7497(8) -.0351(2) .064(3) H25 1 .3770(6) .7219(8) -.0415(2) .055(4) C26 1 .2938(5) .7572(8) .0016(2) .048(3) H26 1 .3433(5) .7321(8) .0198(2) .055(4) C31 1 .0517(6) .7296(8) .0563(2) .037(2) C32 1 -.0362(6) .8037(9) .0588(2) .048(2) H32 1 -.0333(6) .8948(9) .0630(2) .055(4) C33 1 -0.1297(6) .7365(9) .0547(3) .064(3) H33 1 -0.1889(6) .7838(9) .0567(3) .055(4) C34 1 -0.1340(7) .6046(11) .0479(2) .069(3) H34 1 -0.1961(7) .5619(11) .0449(2) .055(4) C35 1 -.0485(8) .5349(10) .0455(3) .072(3) H35 1 -.0523(8) .4443(10) .0406(3) .055(4) C36 1 .0462(6) .5966(9) .0503(2) .055(3) H36 1 .1047(6) .5468(9) .0494(2) .055(4) C41 1 .2285(6) .8324(8) .1869(2) .035(2) C42 1 .1546(6) .8422(10) .2117(2) .062(3) H42 1 .1154(6) .7685(10) .2163(2) .055(4) C43 1 .1395(7) .9598(12) .2293(3) .071(3) H43 1 .0891(7) .9666(12) .2453(3) .055(4) C44 1 .1983(9) 1.0663(11) .2233(3) .074(3) H44 1 .1885(9) 1.1451(11) .2358(3) .055(4) C45 1 .2721(8) 1.0606(9) .1992(3) .062(3) H45 1 .3108(8) 1.1350(9) .1950(3) .055(4) C46 1 .2875(6) .9427(9) .1814(2) .052(3) H46 1 .3383(6) .9371(9) .1655(2) .055(4) C51 1 .1414(5) .5823(8) .1650(2) .036(2) C52 1 .1374(6) .4673(8) .1853(2) .051(3) H52 1 .1952(6) .4373(8) .1989(2) .055(4) C53 1 .0494(8) .3961(9) .1859(3) .071(3) H53 1 .0493(8) .3171(9) .1991(3) .055(4) C54 1 -.0364(8) .4391(10) .1676(3) .069(3) H54 1 -.0960(8) .3918(10) .1690(3) .055(4) C55 1 -.0357(7) .5527(11) .1471(3) .074(3) H55 1 -.0946(7) .5815(11) .1339(3) .055(4) C56 1 .0510(7) .6240(9) .1457(2) .064(3) H56 1 .0502(7) .7015(9) .1318(2) .055(4) C61 1 .3434(5) .5917(8) .1938(2) .036(2) C62 1 .3890(6) .4792(8) .1812(2) .045(2) H62 1 .3772(6) .4545(8) .1567(2) .055(4) C63 1 .4522(6) .4028(8) .2049(3) .053(3) H63 1 .4821(6) .3267(8) .1964(3) .055(4) C64 1 .4701(6) .4404(10) .2409(3) .059(3) H64 1 .5120(6) .3889(10) .2569(3) .055(4) C65 1 .4276(6) .5516(10) .2536(2) .056(3) H65 1 .4407(6) .5762(10) .2781(2) .055(4) C66 1 .3641(6) .6295(8) .2299(2) .045(2) H66 1 .3358(6) .7067(8) .2385(2) .055(4) C71 1 .4877(6) .9663(7) .1131(2) .033(2) C72 1 .4102(6) 1.0545(8) .1030(2) .045(2) H72 1 .3488(6) 1.0214(8) .0928(2) .055(4) C73 1 .4217(6) 1.1908(8) .1077(2) .052(2) H73 1 .3693(6) 1.2484(8) .1002(2) .055(4) C74 1 .5108(7) 1.2387(8) .1234(2) .051(3) H74 1 .5196(7) 1.3299(8) .1263(2) .055(4) C75 1 .5868(7) 1.1553(9) .1348(2) .055(3) H75 1 .6464(7) 1.1895(9) .1462(2) .055(4) C76 1 .5768(6) 1.0185(8) .1296(2) .040(2) H76 1 .6299(6) .9622(8) .1371(2) .055(4) C81 1 .5580(5) .7062(8) .1336(2) .033(2) C82 1 .6216(6) .6080(9) .1232(2) .053(3) H82 1 .6224(6) .5874(9) .0983(2) .055(4) C83 1 .6839(6) .5397(9) .1486(3) .066(3) H83 1 .7262(6) .4739(9) .1407(3) .055(4) C84 1 .6843(7) .5675(9) .1855(3) .061(3) H84 1 .7267(7) .5217(9) .2027(3) .055(4) C85 1 .6213(6) .6635(9) .1963(2) .058(3) H85 1 .6209(6) .6823(9) .2213(2) .055(4) C86 1 .5573(5) .7346(8) .1712(2) .045(2) H86 1 .5148(5) .7997(8) .1793(2) .055(4) C91 1 .5280(5) .7805(8) .0580(2) .029(2) C92 1 .5692(6) .8904(8) .0422(2) .042(2) H92 1 .5674(6) .9730(8) .0536(2) .055(4) C93 1 .6133(6) .8764(9) .0091(2) .054(3) H93 1 .6381(6) .9510(9) -.0022(2) .055(4) C94 1 .6208(6) .7550(9) -.0068(2) .053(3) H94 1 .6542(6) .7461(9) -.0281(2) .055(4) C95 1 .5793(6) .6471(9) .0083(2) .048(2) H95 1 .5833(6) .5647(9) -.0030(2) .055(4) C96 1 .5303(5) .6586(8) .0407(2) .039(2) H96 1 .4998(5) .5850(8) .0505(2) .055(4) O1 .81(3) .8524(14) .1075(18) .1689(9) .210(9) C1 .19(3) .8524(14) .1075(18) .1689(9) .210(9) H1A .19(3) .9030(14) .1759(18) .1669(9) .25(3) H1B .19(3) .7884(14) .1404(18) .1577(9) .25(3) C2 1 .8448(15) .076(4) .2041(8) .178(10) H2A 1 .7887(15) .123(4) .2135(8) .25(3) H2B 1 .9060(15) .100(4) .2189(8) .25(3) C3 1 .8298(14) -.058(3) .2056(7) .168(8) H3A 1 .7592(14) -.076(3) .2081(7) .25(3) H3B 1 .8688(14) -.094(3) .2270(7) .25(3) O4 .19(3) .8585(13) -0.1174(19) .1742(10) .182(9) C4 .81(3) .8585(13) -0.1174(19) .1742(10) .182(9) H4A .81(3) .8046(13) -0.1717(19) .1626(10) .25(3) H4B .81(3) .9180(13) -0.1719(19) .1795(10) .25(3) C5 1 .8792(16) -.006(5) .1517(6) .199(12) H5A 1 .9504(16) -.003(5) .1480(6) .25(3) H5B 1 .8414(16) -.013(5) .1279(6) .25(3) _cod_database_code 2004858