data_2012334 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 1248 _journal_page_last 1250 _publ_section_title ; Chloro(isoquinoline-1-carboxylato-O,N)(2,9-dimethyl-1,10-phenanthroline- N,N')copper(II) ; loop_ _publ_author_name 'Lemoine, Pascale' 'Viossat, Bernard' _chemical_formula_moiety 'C24 H18 Cl1 Cu1 N3 O2' _chemical_formula_sum 'C24 H18 Cl1 Cu1 N3 O2' _chemical_formula_iupac '[Cu Cl (C12 H6 N O2) (C14 H12 N2)]' _chemical_formula_weight 479.41 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 11.8550(10) _cell_length_b 15.9550(10) _cell_length_c 22.3910(10) _cell_angle_alpha 90 _cell_angle_beta 103.770(10) _cell_angle_gamma 90 _cell_volume 4113.5(5) _cell_formula_units_Z 8 _cell_measurement_temperature 180(2) _exptl_crystal_density_diffrn 1.548 _exptl_crystal_density_meas 1.54 _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 .85423(3) .11159(2) .34493(2) .02421(12) Uani d . 1 . . Cu Cl1 .71937(7) .10748(5) .25373(4) .0349(2) Uani d . 1 . . Cl O1 .99955(17) .09785(12) .40693(10) .0326(5) Uani d . 1 . . O N1 .8409(2) -.01078(15) .36344(11) .0252(5) Uani d . 1 . . N C1 1.0267(3) .02433(19) .42741(14) .0297(7) Uani d . 1 . . C O2 1.11572(19) .00542(14) .46510(11) .0450(6) Uani d . 1 . . O C2 .9363(2) -.04292(18) .39963(13) .0247(6) Uani d . 1 . . C C3 .9516(2) -.13104(18) .40889(13) .0258(6) Uani d . 1 . . C C4 1.0538(3) -.1691(2) .44372(15) .0346(7) Uani d . 1 . . C H4 1.1163 -.1353 .4654 .0486(18) Uiso calc R 1 . . H C5 1.0627(3) -.2544(2) .44624(16) .0421(8) Uani d . 1 . . C H5 1.1323 -.2794 .4692 .0486(18) Uiso calc R 1 . . H C6 .9713(3) -.3056(2) .41558(16) .0401(8) Uani d . 1 . . C H6 .9799 -.3648 .4176 .0486(18) Uiso calc R 1 . . H C7 .8707(3) -.27168(19) .38309(15) .0363(8) Uani d . 1 . . C H7 .8083 -.3070 .3636 .0486(18) Uiso calc R 1 . . H C8 .8584(2) -.18360(17) .37813(14) .0265(6) Uani d . 1 . . C C9 .7569(3) -.14592(19) .34269(14) .0318(7) Uani d . 1 . . C H9 .6924 -.1797 .3236 .0486(18) Uiso calc R 1 . . H C10 .7512(2) -.06150(18) .33576(14) .0288(7) Uani d . 1 . . C H10 .6829 -.0371 .3110 .0486(18) Uiso calc R 1 . . H N11 .75995(19) .19653(14) .39560(11) .0237(5) Uani d . 1 . . N C12 .6827(2) .18092(18) .42886(13) .0250(6) Uani d . 1 . . C C13 .6277(2) .24658(19) .45341(14) .0302(7) Uani d . 1 . . C H13 .5726 .2339 .4768 .0486(18) Uiso calc R 1 . . H C14 .6531(2) .3278(2) .44384(14) .0312(7) Uani d . 1 . . C H14 .6160 .3719 .4603 .0486(18) Uiso calc R 1 . . H C15 .7674(3) .42978(19) .39651(15) .0337(7) Uani d . 1 . . C H15 .7344 .4761 .4129 .0486(18) Uiso calc R 1 . . H C16 .8438(3) .44360(19) .36155(15) .0327(7) Uani d . 1 . . C H16 .8638 .4995 .3538 .0486(18) Uiso calc R 1 . . H C17 .9761(2) .38612(19) .29971(14) .0313(7) Uani d . 1 . . C H17 .9995 .4409 .2912 .0486(18) Uiso calc R 1 . . H C18 1.0211(2) .3177(2) .27671(14) .0324(7) Uani d . 1 . . C H18 1.0753 .3250 .2520 .0486(18) Uiso calc R 1 . . H C19 .9872(2) .23660(19) .28960(14) .0289(7) Uani d . 1 . . C N20 .91137(19) .22526(14) .32417(11) .0245(5) Uani d . 1 . . N C21 .8660(2) .29268(18) .34796(13) .0253(6) Uani d . 1 . . C C22 .8953(2) .37560(18) .33591(14) .0278(7) Uani d . 1 . . C C23 .7350(2) .34595(18) .40933(13) .0276(7) Uani d . 1 . . C C24 .7856(2) .27772(17) .38563(13) .0238(6) Uani d . 1 . . C C25 .6542(3) .09135(19) .43782(15) .0333(7) Uani d . 1 . . C H251 .6254 .0647 .3977 .0486(18) Uiso calc R 1 . . H H252 .5943 .0884 .4613 .0486(18) Uiso calc R 1 . . H H253 .7242 .0622 .4604 .0486(18) Uiso calc R 1 . . H C26 1.0316(3) .1602(2) .26391(15) .0370(8) Uani d . 1 . . C H261 1.0533 .1178 .2963 .0486(18) Uiso calc R 1 . . H H262 1.0998 .1750 .2485 .0486(18) Uiso calc R 1 . . H H263 .9708 .1377 .2301 .0486(18) Uiso calc R 1 . . H Cu51 1.14745(3) -.02256(2) .15969(2) .02570(12) Uani d . 1 . . Cu Cl51 1.28626(7) -.01808(5) .24910(4) .0350(2) Uani d . 1 . . Cl O51 .99770(18) -.00803(13) .10166(10) .0373(5) Uani d . 1 . . O N51 1.1584(2) .10103(15) .14109(11) .0266(6) Uani d . 1 . . N C51 .9683(3) .0657(2) .08261(15) .0362(8) Uani d . 1 . . C O52 .8765(2) .08489(16) .04750(14) .0666(9) Uani d . 1 . . O C52 1.0596(2) .13272(19) .10763(13) .0260(6) Uani d . 1 . . C C53 1.0443(3) .22087(18) .09725(13) .0280(7) Uani d . 1 . . C C54 .9391(3) .2582(2) .06507(15) .0357(7) Uani d . 1 . . C H54 .8733 .2242 .0486 .0486(18) Uiso calc R 1 . . H C55 .9322(3) .3437(2) .05771(16) .0459(9) Uani d . 1 . . C H55 .8611 .3686 .0365 .0486(18) Uiso calc R 1 . . H C56 1.0286(4) .3943(2) .08106(17) .0493(10) Uani d . 1 . . C H56 1.0224 .4532 .0750 .0486(18) Uiso calc R 1 . . H C57 1.1308(3) .3611(2) .11219(16) .0450(9) Uani d . 1 . . C H57 1.1955 .3965 .1277 .0486(18) Uiso calc R 1 . . H C58 1.1411(3) .27309(19) .12161(14) .0329(7) Uani d . 1 . . C C59 1.2441(3) .2362(2) .15572(15) .0360(8) Uani d . 1 . . C H59 1.3100 .2703 .1720 .0486(18) Uiso calc R 1 . . H C60 1.2501(3) .15181(19) .16549(14) .0316(7) Uani d . 1 . . C H60 1.3194 .1280 .1897 .0486(18) Uiso calc R 1 . . H N61 1.2382(2) -.10542(14) .10602(11) .0251(5) Uani d . 1 . . N C62 1.3122(2) -.08861(19) .07141(14) .0291(7) Uani d . 1 . . C C63 1.3661(3) -.1533(2) .04530(14) .0351(8) Uani d . 1 . . C H63 1.4202 -.1397 .0216 .0486(18) Uiso calc R 1 . . H C64 1.3410(3) -.2347(2) .05384(15) .0359(8) Uani d . 1 . . C H64 1.3765 -.2779 .0356 .0486(18) Uiso calc R 1 . . H C65 1.2312(3) -.3389(2) .10153(15) .0365(8) Uani d . 1 . . C H65 1.2633 -.3846 .0840 .0486(18) Uiso calc R 1 . . H C66 1.1565(3) -.3540(2) .13721(15) .0348(8) Uani d . 1 . . C H66 1.1370 -.4102 .1443 .0486(18) Uiso calc R 1 . . H C67 1.0264(3) -.2993(2) .20116(15) .0347(7) Uani d . 1 . . C H67 1.0030 -.3544 .2089 .0486(18) Uiso calc R 1 . . H C68 .9822(3) -.2319(2) .22565(15) .0345(7) Uani d . 1 . . C H68 .9277 -.2401 .2501 .0486(18) Uiso calc R 1 . . H C69 1.0176(2) -.15030(19) .21473(14) .0306(7) Uani d . 1 . . C N70 1.0925(2) -.13730(15) .17985(11) .0263(5) Uani d . 1 . . N C71 1.1362(2) -.20369(17) .15426(12) .0214(6) Uani d . 1 . . C C72 1.1062(3) -.28731(19) .16460(14) .0299(7) Uani d . 1 . . C C73 1.2627(2) -.25504(19) .08964(14) .0302(7) Uani d . 1 . . C C74 1.2141(2) -.18735(17) .11542(13) .0253(6) Uani d . 1 . . C C75 1.3372(3) .0013(2) .06167(16) .0388(8) Uani d . 1 . . C H751 1.2646 .0302 .0425 .0486(18) Uiso calc R 1 . . H H752 1.3911 .0052 .0347 .0486(18) Uiso calc R 1 . . H H753 1.3721 .0275 .1013 .0486(18) Uiso calc R 1 . . H C76 .9733(3) -.0753(2) .24195(16) .0405(8) Uani d . 1 . . C H761 1.0365 -.0504 .2733 .0486(18) Uiso calc R 1 . . H H762 .9104 -.0922 .2609 .0486(18) Uiso calc R 1 . . H H763 .9440 -.0340 .2096 .0486(18) Uiso calc R 1 . . H 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 .0241(2) .0232(2) .0256(2) .00144(13) .00654(16) .00088(14) Cl1 .0393(5) .0338(4) .0276(4) .0049(3) -.0001(3) .0000(3) O1 .0293(12) .0249(11) .0400(13) -.0037(8) .0008(10) .0020(9) N1 .0253(13) .0267(14) .0244(13) .0018(10) .0075(11) .0011(10) C1 .0245(16) .0347(18) .0293(17) -.0021(13) .0051(13) .0041(14) O2 .0338(13) .0380(13) .0516(15) -.0042(10) -.0130(11) .0104(11) C2 .0245(15) .0270(16) .0240(15) -.0004(12) .0087(12) .0016(12) C3 .0282(16) .0285(16) .0214(15) .0017(12) .0074(12) .0032(13) C4 .0336(17) .0326(18) .0347(19) .0035(13) .0022(14) .0026(14) C5 .042(2) .038(2) .044(2) .0115(15) .0062(16) .0088(16) C6 .058(2) .0269(18) .037(2) .0100(15) .0161(17) .0032(15) C7 .050(2) .0265(17) .0337(19) -.0016(14) .0117(16) .0032(14) C8 .0327(16) .0230(16) .0247(16) .0002(12) .0086(13) .0016(12) C9 .0308(16) .0320(18) .0313(18) -.0067(13) .0050(14) -.0003(14) C10 .0235(15) .0296(17) .0307(17) -.0010(12) .0013(13) -.0002(13) N11 .0234(12) .0243(13) .0235(13) .0010(9) .0058(10) .0001(10) C12 .0209(14) .0322(17) .0212(15) -.0015(12) .0035(12) -.0014(12) C13 .0274(16) .0362(18) .0283(17) .0029(13) .0090(13) .0004(14) C14 .0278(16) .0389(19) .0258(17) .0086(13) .0044(13) -.0066(14) C15 .0345(17) .0263(17) .0367(19) .0068(13) .0018(14) -.0027(14) C16 .0345(18) .0227(16) .0369(19) -.0021(12) .0006(15) .0015(14) C17 .0264(16) .0315(18) .0337(18) -.0061(12) .0028(14) .0077(14) C18 .0250(15) .0431(19) .0299(18) -.0051(13) .0082(13) .0049(14) C19 .0226(15) .0404(18) .0239(16) .0005(12) .0062(12) .0024(13) N20 .0226(12) .0281(14) .0232(13) -.0004(10) .0061(10) .0009(10) C21 .0216(14) .0265(16) .0269(16) .0013(11) .0040(12) .0021(12) C22 .0229(15) .0279(16) .0298(17) .0000(12) .0005(12) .0043(13) C23 .0269(15) .0270(16) .0265(17) .0059(12) .0016(13) -.0013(13) C24 .0220(14) .0241(15) .0232(15) .0007(11) .0012(12) -.0007(12) C25 .0318(17) .0352(18) .0361(19) -.0049(13) .0144(14) -.0001(14) C26 .0357(18) .045(2) .0353(19) .0041(14) .0189(15) -.0023(15) Cu51 .0245(2) .0253(2) .0275(2) -.00001(14) .00657(16) .00057(15) Cl51 .0376(4) .0345(4) .0297(4) .0040(3) .0015(3) -.0019(3) O51 .0307(12) .0320(13) .0448(14) -.0045(9) .0004(10) .0048(10) N51 .0246(13) .0303(14) .0253(14) -.0016(10) .0071(11) -.0004(11) C51 .0293(18) .042(2) .0361(19) -.0072(14) .0054(15) .0086(16) O52 .0434(16) .0527(17) .083(2) -.0141(12) -.0265(15) .0276(15) C52 .0246(15) .0331(17) .0215(15) -.0002(12) .0082(12) .0017(13) C53 .0335(17) .0321(17) .0216(15) .0032(13) .0128(13) .0024(13) C54 .0381(18) .040(2) .0306(18) .0083(14) .0118(15) .0036(15) C55 .053(2) .048(2) .038(2) .0229(18) .0140(17) .0008(17) C56 .073(3) .031(2) .044(2) .0135(18) .015(2) -.0014(16) C57 .065(2) .0304(19) .038(2) -.0043(16) .0106(18) -.0046(15) C58 .0412(18) .0305(18) .0287(17) .0019(14) .0118(14) -.0026(13) C59 .0398(19) .0328(19) .0337(18) -.0088(14) .0051(15) -.0023(14) C60 .0264(16) .0355(19) .0310(18) -.0027(13) .0030(13) .0003(14) N61 .0230(12) .0293(14) .0236(13) -.0004(10) .0068(10) -.0013(10) C62 .0260(16) .0373(18) .0236(16) -.0025(13) .0049(13) -.0007(13) C63 .0307(17) .047(2) .0296(18) .0000(14) .0112(14) -.0055(15) C64 .0299(17) .045(2) .0321(18) .0073(14) .0053(14) -.0069(15) C65 .0358(18) .0279(18) .041(2) .0081(14) .0003(15) -.0030(15) C66 .0340(18) .0253(17) .0394(19) -.0004(13) -.0028(15) .0016(14) C67 .0335(17) .0337(18) .0325(18) -.0066(14) -.0008(14) .0074(14) C68 .0285(16) .045(2) .0306(18) -.0066(14) .0086(14) .0060(15) C69 .0268(16) .0386(19) .0273(17) -.0017(13) .0085(13) .0033(14) N70 .0241(12) .0303(14) .0247(13) -.0011(10) .0063(10) .0013(11) C71 .0206(14) .0247(15) .0156(14) .0024(11) -.0022(11) .0015(11) C72 .0251(15) .0301(17) .0306(17) -.0016(12) -.0010(13) .0041(13) C73 .0251(16) .0342(18) .0283(17) .0058(12) .0007(13) -.0016(14) C74 .0222(14) .0288(16) .0227(15) .0014(11) .0009(12) -.0005(12) C75 .0413(19) .0397(19) .040(2) -.0068(15) .0198(16) .0004(16) C76 .0411(19) .044(2) .042(2) .0002(15) .0219(16) .0005(16) 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 O1 . 1.950(2) yes Cu1 N1 . 2.010(2) yes Cu1 N20 . 2.028(2) yes Cu1 N11 . 2.231(2) yes Cu1 Cl1 . 2.2752(9) yes O1 C1 . 1.273(3) yes N1 C2 . 1.327(4) yes N1 C10 . 1.363(4) no C1 O2 . 1.222(3) yes C1 C2 . 1.539(4) yes C2 C3 . 1.427(4) no C3 C4 . 1.412(4) no C3 C8 . 1.427(4) no C4 C5 . 1.365(4) no C5 C6 . 1.400(5) no C6 C7 . 1.353(4) no C7 C8 . 1.415(4) no C8 C9 . 1.409(4) no C9 C10 . 1.356(4) no N11 C12 . 1.334(4) no N11 C24 . 1.361(3) no C12 C13 . 1.413(4) no C12 C25 . 1.493(4) no C13 C14 . 1.359(4) no C14 C23 . 1.407(4) no C15 C16 . 1.349(4) no C15 C23 . 1.439(4) no C16 C22 . 1.430(4) no C17 C18 . 1.369(4) no C17 C22 . 1.404(4) no C18 C19 . 1.405(4) no C19 N20 . 1.331(4) no C19 C26 . 1.496(4) no N20 C21 . 1.366(4) no C21 C22 . 1.410(4) no C21 C24 . 1.435(4) no C23 C24 . 1.406(4) no Cu51 O51 . 1.948(2) yes Cu51 N51 . 2.026(2) yes Cu51 N70 . 2.030(2) yes Cu51 N61 . 2.228(2) yes Cu51 Cl51 . 2.2701(9) yes O51 C51 . 1.271(4) yes N51 C52 . 1.330(4) yes N51 C60 . 1.362(4) no C51 O52 . 1.220(4) yes C51 C52 . 1.530(4) yes C52 C53 . 1.430(4) no C53 C54 . 1.415(4) no C53 C58 . 1.418(4) no C54 C55 . 1.374(5) no C55 C56 . 1.395(5) no C56 C57 . 1.354(5) no C57 C58 . 1.420(4) no C58 C59 . 1.406(4) no C59 C60 . 1.363(4) no N61 C62 . 1.329(4) no N61 C74 . 1.365(3) no C62 C63 . 1.411(4) no C62 C75 . 1.491(4) no C63 C64 . 1.356(5) no C64 C73 . 1.402(4) no C65 C66 . 1.347(5) no C65 C73 . 1.431(4) no C66 C72 . 1.428(4) no C67 C68 . 1.367(4) no C67 C72 . 1.404(4) no C68 C69 . 1.406(4) no C69 N70 . 1.331(4) no C69 C76 . 1.494(4) no N70 C71 . 1.364(4) no C71 C72 . 1.414(4) no C71 C74 . 1.435(4) no C73 C74 . 1.411(4) no