#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2010534.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_2010534 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 37 _journal_page_last 39 _publ_section_title ; Copper(I) and copper(II) complexes of an ethylene cross-bridged cyclam ; loop_ _publ_author_name 'Hubin, Timothy J.' 'Alcock, Nathaniel W.' 'Busch, Daryle H.' _chemical_formula_sum 'C28 H41 Cu F12 N5 P2' _[local]_cod_chemical_formula_sum_orig 'C28 H41 Cu F12 N5 P2' _chemical_formula_iupac '[Cu (C2 H3 N) (C26 H38 N4)] 2P F6' _chemical_formula_weight 801.14 _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 9.9695(4) _cell_length_b 10.5610(5) _cell_length_c 17.7607(8) _cell_angle_alpha 101.2360(10) _cell_angle_beta 101.1050(10) _cell_angle_gamma 109.1570(10) _cell_volume 1664.83(13) _cell_formula_units_Z 2 _cell_measurement_temperature 180(2) _exptl_crystal_density_diffrn 1.598 _diffrn_ambient_temperature 180(2) 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_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Cu1 .72383(4) .64532(4) .74953(2) .02522(11) Uani d . 1 . . Cu N1 .6664(3) .7778(2) .83199(14) .0254(5) Uani d . 1 . . N N4 .9319(3) .7114(3) .83699(15) .0297(5) Uani d . 1 . . N N8 .7695(3) .5127(3) .66624(15) .0307(5) Uani d . 1 . . N N11 .6508(3) .4772(3) .79689(15) .0292(5) Uani d . 1 . . N N31 .7844(3) .7929(3) .68970(15) .0337(6) Uani d . 1 . . N C2 .7868(3) .8212(3) .90787(17) .0298(6) Uani d . 1 . . C H2A .7629 .7494 .9370 .036 Uiso calc R 1 . . H H2B .7932 .9100 .9423 .036 Uiso calc R 1 . . H C3 .9367(3) .8403(3) .89103(19) .0328(6) Uani d . 1 . . C H3A .9648 .9179 .8663 .039 Uiso calc R 1 . . H H3B 1.0131 .8656 .9421 .039 Uiso calc R 1 . . H C5 1.0591(3) .7446(4) .8024(2) .0372(7) Uani d . 1 . . C H5A 1.1508 .7707 .8454 .045 Uiso calc R 1 . . H H5B 1.0662 .8269 .7822 .045 Uiso calc R 1 . . H C6 1.0512(4) .6258(4) .7343(2) .0414(8) Uani d . 1 . . C H6A 1.0460 .5447 .7553 .050 Uiso calc R 1 . . H H6B 1.1448 .6559 .7192 .050 Uiso calc R 1 . . H C7 .9233(4) .5763(4) .6582(2) .0376(7) Uani d . 1 . . C H7A .9291 .6571 .6366 .045 Uiso calc R 1 . . H H7B .9384 .5068 .6181 .045 Uiso calc R 1 . . H C9 .7521(4) .3819(3) .6913(2) .0363(7) Uani d . 1 . . C H9A .8473 .3926 .7266 .044 Uiso calc R 1 . . H H9B .7251 .3028 .6435 .044 Uiso calc R 1 . . H C10 .6337(4) .3503(3) .73505(19) .0363(7) Uani d . 1 . . C H10A .5351 .3145 .6961 .044 Uiso calc R 1 . . H H10B .6396 .2767 .7610 .044 Uiso calc R 1 . . H C12 .5035(4) .4523(3) .8130(2) .0344(7) Uani d . 1 . . C H12A .4777 .3708 .8348 .041 Uiso calc R 1 . . H H12B .4283 .4278 .7616 .041 Uiso calc R 1 . . H C13 .4946(4) .5740(3) .8702(2) .0348(7) Uani d . 1 . . C H13A .5697 .5981 .9216 .042 Uiso calc R 1 . . H H13B .3964 .5433 .8804 .042 Uiso calc R 1 . . H C14 .5177(3) .7054(3) .84260(19) .0310(6) Uani d . 1 . . C H14A .4428 .6807 .7910 .037 Uiso calc R 1 . . H H14B .4980 .7728 .8818 .037 Uiso calc R 1 . . H C15 .9249(4) .5980(3) .87599(19) .0338(7) Uani d . 1 . . C H15A .9829 .6404 .9327 .041 Uiso calc R 1 . . H H15B .9723 .5395 .8502 .041 Uiso calc R 1 . . H C16 .7673(4) .5035(3) .87228(18) .0332(6) Uani d . 1 . . C H16A .7684 .4126 .8783 .040 Uiso calc R 1 . . H H16B .7392 .5466 .9183 .040 Uiso calc R 1 . . H C17 .6631(3) .9067(3) .80587(18) .0297(6) Uani d . 1 . . C H17A .7649 .9633 .8067 .036 Uiso calc R 1 . . H H17B .6017 .8750 .7498 .036 Uiso calc R 1 . . H C18 .6056(3) 1.0007(3) .85457(18) .0307(6) Uani d . 1 . . C C19 .6980(4) 1.1081(3) .9225(2) .0365(7) Uani d . 1 . . C H19A .7990 1.1209 .9401 .044 Uiso calc R 1 . . H C20 .6445(5) 1.1971(4) .9650(2) .0463(8) Uani d . 1 . . C H20A .7085 1.2693 1.0115 .056 Uiso calc R 1 . . H C21 .4983(5) 1.1801(4) .9392(2) .0480(9) Uani d . 1 . . C H21A .4611 1.2397 .9683 .058 Uiso calc R 1 . . H C22 .4066(4) 1.0765(4) .8712(3) .0487(9) Uani d . 1 . . C H22A .3064 1.0660 .8531 .058 Uiso calc R 1 . . H C23 .4590(4) .9872(4) .8287(2) .0413(8) Uani d . 1 . . C H23A .3946 .9164 .7818 .050 Uiso calc R 1 . . H C24 .6646(4) .4814(3) .58505(17) .0333(6) Uani d . 1 . . C H24A .6931 .5655 .5657 .040 Uiso calc R 1 . . H H24B .6763 .4060 .5473 .040 Uiso calc R 1 . . H C25 .5041(4) .4379(3) .58379(18) .0332(6) Uani d . 1 . . C C26 .4082(4) .2973(4) .5560(2) .0416(8) Uani d . 1 . . C H26A .4442 .2279 .5370 .050 Uiso calc R 1 . . H C27 .2610(5) .2586(4) .5560(2) .0495(9) Uani d . 1 . . C H27A .1974 .1628 .5378 .059 Uiso calc R 1 . . H C28 .2062(4) .3584(4) .5825(2) .0489(9) Uani d . 1 . . C H28A .1056 .3312 .5829 .059 Uiso calc R 1 . . H C29 .2987(4) .4981(4) .6083(2) .0402(7) Uani d . 1 . . C H29A .2612 .5671 .6257 .048 Uiso calc R 1 . . H C30 .4456(4) .5372(3) .60880(18) .0343(7) Uani d . 1 . . C H30A .5079 .6334 .6265 .041 Uiso calc R 1 . . H C32 .8336(5) .8881(4) .6642(2) .0450(8) Uani d . 1 . . C C33 .8972(7) 1.0057(5) .6355(3) .0739(16) Uani d . 1 . . C H33A .9590 .9848 .6020 .111 Uiso calc R 1 . . H H33B .9578 1.0875 .6809 .111 Uiso calc R 1 . . H H33C .8181 1.0252 .6038 .111 Uiso calc R 1 . . H P1 .25685(13) .86859(11) .57564(6) .0501(3) Uani d . 1 . . P P2 1.09189(9) .28008(9) .86784(5) .03456(19) Uani d . 1 . . P F11 .1276(4) .9107(3) .53289(18) .0757(8) Uani d . 1 . . F F12 .3798(4) .8247(3) .6198(3) .1284(19) Uani d . 1 . . F F13 .1839(5) .8581(5) .6465(2) .1230(16) Uani d . 1 . . F F14 .3239(6) .8803(7) .5041(3) .164(2) Uani d . 1 . . F F15 .1558(5) .7101(3) .5317(3) .1265(18) Uani d . 1 . . F F16 .3562(4) 1.0242(3) .6212(2) .0884(10) Uani d . 1 . . F F21 1.1366(3) .3811(5) .8157(3) .1260(18) Uani d . 1 . . F F22 1.0440(3) .1769(3) .92155(19) .0792(9) Uani d . 1 . . F F23 1.2569(3) .3287(3) .92069(18) .0769(9) Uani d . 1 . . F F24 .9256(3) .2306(3) .81601(16) .0666(7) Uani d . 1 . . F F25 1.0655(5) .3923(4) .92798(19) .1120(15) Uani d . 1 . . F F26 1.1094(6) .1584(5) .81033(19) .143(2) Uani d . 1 . . F 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 Cu1 .02845(19) .02773(19) .02295(18) .01262(14) .00828(13) .01013(13) N1 .0266(12) .0274(11) .0231(11) .0104(9) .0061(9) .0096(9) N4 .0273(12) .0354(13) .0297(12) .0134(10) .0076(10) .0144(10) N8 .0383(14) .0356(13) .0268(12) .0208(11) .0125(10) .0121(10) N11 .0344(13) .0272(12) .0267(12) .0108(10) .0088(10) .0103(10) N31 .0383(14) .0406(15) .0269(13) .0184(12) .0123(11) .0102(11) C2 .0329(15) .0301(14) .0257(14) .0123(12) .0062(11) .0074(11) C3 .0280(14) .0345(15) .0309(15) .0088(12) .0024(12) .0091(12) C5 .0262(15) .0499(19) .0401(18) .0156(14) .0093(13) .0200(15) C6 .0362(17) .058(2) .0452(19) .0275(16) .0189(15) .0238(17) C7 .0396(17) .0505(19) .0366(17) .0264(15) .0186(14) .0187(15) C9 .052(2) .0336(16) .0328(16) .0244(15) .0141(14) .0126(13) C10 .0507(19) .0280(15) .0326(16) .0159(14) .0116(14) .0120(12) C12 .0352(16) .0314(15) .0356(16) .0073(13) .0123(13) .0138(13) C13 .0348(16) .0338(16) .0385(17) .0101(13) .0174(13) .0140(13) C14 .0289(14) .0334(15) .0326(15) .0119(12) .0116(12) .0099(12) C15 .0366(16) .0391(16) .0305(15) .0182(14) .0070(12) .0155(13) C16 .0404(17) .0356(16) .0276(15) .0170(13) .0079(12) .0147(12) C17 .0335(15) .0314(15) .0291(14) .0150(12) .0103(12) .0125(12) C18 .0318(15) .0308(14) .0331(15) .0141(12) .0080(12) .0140(12) C19 .0341(16) .0358(16) .0389(17) .0152(13) .0044(13) .0106(13) C20 .062(2) .0433(19) .0355(18) .0280(18) .0082(16) .0060(15) C21 .062(2) .052(2) .050(2) .0378(19) .0265(19) .0194(17) C22 .0392(19) .050(2) .066(3) .0264(17) .0140(17) .0183(19) C23 .0352(17) .0372(17) .049(2) .0173(14) .0034(14) .0091(15) C24 .0451(18) .0367(16) .0219(14) .0218(14) .0087(12) .0061(12) C25 .0439(17) .0339(15) .0233(14) .0180(13) .0065(12) .0086(12) C26 .052(2) .0339(16) .0356(17) .0185(15) .0042(15) .0072(14) C27 .052(2) .0361(18) .048(2) .0073(16) .0037(17) .0102(16) C28 .0412(19) .057(2) .046(2) .0144(17) .0091(16) .0188(18) C29 .0449(19) .0478(19) .0339(17) .0249(16) .0112(14) .0112(14) C30 .0422(17) .0349(16) .0256(14) .0172(14) .0060(12) .0068(12) C32 .066(2) .0421(19) .0302(17) .0238(18) .0144(16) .0099(14) C33 .120(4) .040(2) .049(2) .009(2) .035(3) .0118(19) P1 .0671(7) .0408(5) .0444(5) .0240(5) .0115(5) .0136(4) P2 .0318(4) .0406(4) .0357(4) .0172(3) .0076(3) .0160(4) F11 .087(2) .0622(16) .0802(19) .0358(15) .0076(16) .0268(15) F12 .107(3) .0627(19) .168(4) .0461(19) -.058(3) -.002(2) F13 .109(3) .168(4) .075(2) .011(3) .032(2) .065(3) F14 .124(4) .296(7) .080(3) .081(4) .059(3) .036(4) F15 .117(3) .0535(17) .149(4) .0393(19) -.062(3) -.018(2) F16 .087(2) .0399(14) .116(3) .0120(14) .0046(19) .0169(15) F21 .0527(17) .195(4) .151(3) .019(2) .0186(19) .150(3) F22 .0538(15) .089(2) .094(2) .0122(14) .0057(14) .0635(18) F23 .0324(12) .104(2) .093(2) .0111(13) .0021(12) .0673(18) F24 .0387(12) .0864(18) .0653(16) .0186(12) -.0064(11) .0298(14) F25 .175(4) .109(3) .0598(18) .114(3) -.020(2) -.0127(17) F26 .206(5) .212(5) .0520(18) .183(4) -.007(2) -.011(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Cu1 N31 . 2.049(3) Y Cu1 N8 . 2.056(3) Y Cu1 N11 . 2.088(2) Y Cu1 N1 . 2.116(2) Y Cu1 N4 . 2.142(3) Y N1 C2 . 1.497(4) ? N1 C14 . 1.496(4) ? N1 C17 . 1.530(4) ? N4 C15 . 1.485(4) ? N4 C3 . 1.486(4) ? N4 C5 . 1.485(4) ? N8 C9 . 1.499(4) ? N8 C7 . 1.507(4) ? N8 C24 . 1.513(4) ? N11 C10 . 1.495(4) ? N11 C12 . 1.498(4) ? N11 C16 . 1.504(4) ? N31 C32 . 1.182(5) ? C2 C3 . 1.536(4) ? C5 C6 . 1.532(5) ? C6 C7 . 1.533(5) ? C9 C10 . 1.518(5) ? C12 C13 . 1.514(4) ? C13 C14 . 1.523(4) ? C15 C16 . 1.541(5) ? C17 C18 . 1.514(4) ? C18 C19 . 1.394(5) ? C18 C23 . 1.395(5) ? C19 C20 . 1.395(5) ? C20 C21 . 1.380(6) ? C21 C22 . 1.377(6) ? C22 C23 . 1.389(5) ? C24 C25 . 1.507(5) ? C25 C30 . 1.399(4) ? C25 C26 . 1.402(5) ? C26 C27 . 1.388(6) ? C27 C28 . 1.383(6) ? C28 C29 . 1.385(5) ? C29 C30 . 1.383(5) ? C32 C33 . 1.435(6) ? P1 F14 . 1.552(4) ? P1 F16 . 1.562(3) ? P1 F12 . 1.574(3) ? P1 F13 . 1.575(4) ? P1 F15 . 1.584(3) ? P1 F11 . 1.602(3) ? P2 F21 . 1.557(3) ? P2 F26 . 1.559(3) ? P2 F25 . 1.560(3) ? P2 F23 . 1.586(2) ? P2 F24 . 1.589(2) ? P2 F22 . 1.602(3) ? _cod_database_code 2010534