data_1101103 _journal_name_full 'Journal of the Chemical Society, Dalton Transactions' _journal_page_first 167 _journal_page_last 173 _journal_year 1999 loop_ _publ_author_name '\'Angel Garc\'ia Raso' 'Juan J. Fiol' 'Ferran B\'adenas' 'Rosa Cons' '\'Angel Terr\'on' 'Miguel Quir\'os' _publ_section_title ; Synthesis and structural studies of metal-acyclovir (ACV) complexes: [Ni(or Co)(ACV)~2~(H~2~O)~4~]Cl~2~.2ACV, [Zn(ACV)Cl~2~(H~2~O)], [Cd(ACV)Cl~2~].H~2~O and [{Hg(ACV)Cl~2~}~x~]. Recognition of acyclovir by Ni-ACV ; _chemical_formula_sum 'C32 H52 Cl2 N20 Ni O16' _chemical_formula_weight 1102.55 _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 12.6672(8) _cell_length_b 15.1340(12) _cell_length_c 12.8273(11) _cell_angle_alpha 90.00 _cell_angle_beta 111.077(5) _cell_angle_gamma 90.00 _cell_volume 2294.5(3) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.596 _diffrn_ambient_temperature 293(2) _refine_ls_R_factor_obs 0.0383 _refine_ls_wR_factor_obs 0.0973 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Ni Ni 0.5000 0.5000 0.5000 0.02472(13) Uani 1 d S . Cl Cl 0.11690(6) 0.63243(6) 0.57908(6) 0.0579(2) Uani 1 d . . N1A N 0.6198(2) 0.81522(12) 0.4124(2) 0.0301(4) Uani 1 d . . H1A H 0.6740(2) 0.82769(12) 0.3895(2) 0.036 Uiso 1 d R . C2A C 0.5661(2) 0.88486(14) 0.4403(2) 0.0282(5) Uani 1 d . . N2A N 0.6040(2) 0.96521(13) 0.4301(2) 0.0400(5) Uani 1 d . . H21A H 0.5726(2) 1.01109(13) 0.4459(2) 0.048 Uiso 1 d R . H22A H 0.6601(2) 0.97123(13) 0.4079(2) 0.048 Uiso 1 d R . N3A N 0.4798(2) 0.87447(12) 0.4742(2) 0.0286(4) Uani 1 d . . C4A C 0.4547(2) 0.78860(14) 0.4815(2) 0.0241(4) Uani 1 d . . C5A C 0.5073(2) 0.71400(14) 0.4613(2) 0.0239(4) Uani 1 d . . C6A C 0.5949(2) 0.72635(14) 0.4178(2) 0.0271(5) Uani 1 d . . O6A O 0.6469(2) 0.67053(11) 0.3846(2) 0.0393(4) Uani 1 d . . N7A N 0.4540(2) 0.63808(12) 0.4807(2) 0.0258(4) Uani 1 d . . C8A C 0.3716(2) 0.66842(14) 0.5100(2) 0.0272(5) Uani 1 d . . H8A H 0.3213(2) 0.63221(14) 0.5281(2) 0.033 Uiso 1 d R . N9A N 0.3673(2) 0.75880(12) 0.5114(2) 0.0266(4) Uani 1 d . . C10A C 0.2781(2) 0.8146(2) 0.5252(2) 0.0343(5) Uani 1 d . . H101 H 0.2484(2) 0.8535(2) 0.4612(2) 0.041 Uiso 1 d R . H102 H 0.2166(2) 0.7771(2) 0.5270(2) 0.041 Uiso 1 d R . O10A O 0.3158(2) 0.86510(11) 0.62191(15) 0.0404(4) Uani 1 d . . C11A C 0.3180(2) 0.8195(2) 0.7202(2) 0.0445(6) Uani 1 d . . H111 H 0.3680(2) 0.7689(2) 0.7334(2) 0.053 Uiso 1 d R . H112 H 0.2427(2) 0.7987(2) 0.7109(2) 0.053 Uiso 1 d R . C12A C 0.3591(2) 0.8819(2) 0.8172(2) 0.0475(7) Uani 1 d . . H121 H 0.3134(2) 0.9352(2) 0.8001(2) 0.057 Uiso 1 d R . H122 H 0.3516(2) 0.8548(2) 0.8827(2) 0.057 Uiso 1 d R . O12A O 0.4738(2) 0.9037(2) 0.8385(2) 0.0566(6) Uani 1 d D . H12A H 0.5109(28) 0.9074(24) 0.9077(16) 0.068 Uiso 1 d D . N1B N 0.6258(2) 0.82703(13) 0.7545(2) 0.0339(4) Uani 1 d . . H1B H 0.5692(2) 0.83524(13) 0.7755(2) 0.041 Uiso 1 d R . C2B C 0.6820(2) 0.9007(2) 0.7402(2) 0.0342(5) Uani 1 d . . N2B N 0.6418(2) 0.97766(14) 0.7603(2) 0.0527(6) Uani 1 d . . H21B H 0.6738(2) 1.02631(14) 0.7535(2) 0.063 Uiso 1 d R . H22B H 0.5837(2) 0.97862(14) 0.7800(2) 0.063 Uiso 1 d R . N3B N 0.7711(2) 0.89784(13) 0.7100(2) 0.0350(5) Uani 1 d . . C4B C 0.7983(2) 0.8140(2) 0.6922(2) 0.0317(5) Uani 1 d . . C5B C 0.7461(2) 0.7361(2) 0.7033(2) 0.0328(5) Uani 1 d . . C6B C 0.6520(2) 0.7404(2) 0.7380(2) 0.0323(5) Uani 1 d . . O6B O 0.5944(2) 0.67997(12) 0.7551(2) 0.0442(4) Uani 1 d . . N7B N 0.7996(2) 0.66415(14) 0.6778(2) 0.0430(5) Uani 1 d . . C8B C 0.8810(2) 0.6989(2) 0.6517(2) 0.0457(6) Uani 1 d . . H8B H 0.9315(2) 0.6655(2) 0.6305(2) 0.055 Uiso 1 d R . N9B N 0.8855(2) 0.78955(15) 0.6588(2) 0.0379(5) Uani 1 d . . C10B C 0.9656(2) 0.8496(2) 0.6365(2) 0.0493(7) Uani 1 d . . H103 H 1.0290(2) 0.8156(2) 0.6324(2) 0.059 Uiso 1 d R . H104 H 0.9947(2) 0.8906(2) 0.6984(2) 0.059 Uiso 1 d R . O10B O 0.9174(2) 0.8969(2) 0.5379(2) 0.0614(6) Uani 1 d . . C11B C 0.9441(3) 0.8677(3) 0.4480(3) 0.0737(11) Uani 1 d . . H113 H 1.0240(3) 0.8771(3) 0.4632(3) 0.088 Uiso 1 d R . H114 H 0.9291(3) 0.8048(3) 0.4377(3) 0.088 Uiso 1 d R . C12B C 0.8766(2) 0.9151(2) 0.3443(3) 0.0532(7) Uani 1 d . . H123 H 0.8986(2) 0.8955(2) 0.2831(3) 0.064 Uiso 1 d R . H124 H 0.8920(2) 0.9779(2) 0.3547(3) 0.064 Uiso 1 d R . O12B O 0.7610(2) 0.9004(2) 0.3187(2) 0.0580(6) Uani 1 d D . H12B H 0.7227(27) 0.9004(24) 0.2497(17) 0.070 Uiso 1 d D . O1W O 0.34038(14) 0.47517(11) 0.4992(2) 0.0358(4) Uani 1 d D . H11W H 0.3369(25) 0.4349(16) 0.5429(21) 0.043 Uiso 1 d D . H12W H 0.2890(20) 0.4572(20) 0.4436(18) 0.043 Uiso 1 d D . O2W O 0.44635(15) 0.48492(11) 0.32944(14) 0.0335(4) Uani 1 d D . H21W H 0.4304(23) 0.4334(13) 0.3035(22) 0.040 Uiso 1 d D . H22W H 0.3928(20) 0.5168(17) 0.2927(22) 0.040 Uiso 1 d D . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ni 0.0240(2) 0.0172(2) 0.0338(2) -0.0010(2) 0.0113(2) -0.00037(15) Cl 0.0441(4) 0.0747(5) 0.0511(4) 0.0024(4) 0.0126(3) -0.0056(4) N1A 0.0329(10) 0.0249(10) 0.0392(11) 0.0015(8) 0.0211(9) -0.0018(8) C2A 0.0328(12) 0.0218(11) 0.0305(11) 0.0014(9) 0.0121(9) -0.0005(9) N2A 0.0481(13) 0.0212(10) 0.0627(14) 0.0013(10) 0.0344(11) -0.0032(9) N3A 0.0335(10) 0.0196(9) 0.0363(10) -0.0003(7) 0.0168(9) -0.0004(8) C4A 0.0260(10) 0.0204(10) 0.0255(10) 0.0001(8) 0.0088(9) 0.0004(8) C5A 0.0266(11) 0.0187(10) 0.0267(10) 0.0003(8) 0.0100(9) -0.0003(8) C6A 0.0298(11) 0.0229(11) 0.0298(11) 0.0006(9) 0.0122(9) 0.0008(9) O6A 0.0487(10) 0.0277(9) 0.0558(11) 0.0019(8) 0.0362(9) 0.0057(8) N7A 0.0262(9) 0.0201(9) 0.0326(10) -0.0009(7) 0.0122(8) -0.0013(7) C8A 0.0288(11) 0.0207(11) 0.0340(12) -0.0004(9) 0.0134(9) -0.0025(9) N9A 0.0286(9) 0.0218(9) 0.0332(10) -0.0012(7) 0.0157(8) 0.0010(7) C10A 0.0335(12) 0.0299(12) 0.0441(14) -0.0013(10) 0.0194(11) 0.0050(10) O10A 0.0577(11) 0.0293(9) 0.0440(10) -0.0039(7) 0.0302(9) -0.0013(8) C11A 0.047(2) 0.047(2) 0.0430(14) 0.0041(12) 0.0201(12) -0.0062(13) C12A 0.045(2) 0.060(2) 0.044(2) -0.0013(13) 0.0244(13) 0.0021(13) O12A 0.0484(12) 0.080(2) 0.0435(11) -0.0097(11) 0.0186(10) -0.0060(11) N1B 0.0331(10) 0.0276(10) 0.0417(11) -0.0040(9) 0.0141(9) -0.0030(8) C2B 0.0316(12) 0.0270(12) 0.0366(13) 0.0005(10) 0.0033(10) -0.0022(10) N2B 0.0476(14) 0.0246(11) 0.090(2) -0.0033(11) 0.0289(13) -0.0003(10) N3B 0.0324(11) 0.0257(10) 0.0425(12) 0.0013(9) 0.0082(9) -0.0039(8) C4B 0.0284(11) 0.0337(13) 0.0282(11) -0.0006(9) 0.0041(9) -0.0029(10) C5B 0.0378(13) 0.0245(11) 0.0321(12) -0.0017(9) 0.0077(10) -0.0016(10) C6B 0.0361(13) 0.0280(12) 0.0289(11) -0.0028(9) 0.0068(10) -0.0044(10) O6B 0.0559(11) 0.0297(9) 0.0534(11) -0.0058(8) 0.0275(9) -0.0130(8) N7B 0.0486(13) 0.0312(11) 0.0504(13) -0.0041(10) 0.0193(11) 0.0019(10) C8B 0.046(2) 0.044(2) 0.049(2) -0.0047(12) 0.0187(13) 0.0063(12) N9B 0.0325(11) 0.0418(12) 0.0386(11) 0.0006(9) 0.0120(9) -0.0011(9) C10B 0.0389(15) 0.061(2) 0.049(2) 0.0102(14) 0.0170(13) -0.0019(13) O10B 0.0686(14) 0.0684(15) 0.0563(13) 0.0121(11) 0.0334(11) 0.0141(12) C11B 0.055(2) 0.118(3) 0.052(2) -0.003(2) 0.023(2) 0.019(2) C12B 0.049(2) 0.067(2) 0.050(2) 0.0040(15) 0.0260(14) -0.0121(15) O12B 0.0462(12) 0.090(2) 0.0409(11) 0.0038(11) 0.0193(9) -0.0136(11) O1W 0.0300(9) 0.0254(9) 0.0520(11) 0.0045(8) 0.0149(8) -0.0018(7) O2W 0.0383(9) 0.0219(8) 0.0370(9) -0.0008(7) 0.0095(7) 0.0051(7) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ni O1W 2.053(2) 3_666 ? Ni O1W 2.053(2) . ? Ni O2W 2.057(2) . ? Ni O2W 2.057(2) 3_666 ? Ni N7A 2.160(2) . ? Ni N7A 2.160(2) 3_666 ? N1A C2A 1.369(3) . ? N1A C6A 1.389(3) . ? N1A O12B 2.803(3) . ? C2A N3A 1.324(3) . ? C2A N2A 1.331(3) . ? N2A O10A 2.926(3) 3_676 ? N2A O12B 3.001(3) . ? N2A N3A 3.075(3) 3_676 ? N3A C4A 1.349(3) . ? C4A N9A 1.372(3) . ? C4A C5A 1.382(3) . ? C5A N7A 1.400(3) . ? C5A C6A 1.422(3) . ? C6A O6A 1.237(3) . ? N7A C8A 1.313(3) . ? C8A N9A 1.369(3) . ? N9A C10A 1.471(3) . ? C10A O10A 1.387(3) . ? O10A C11A 1.428(3) . ? C11A C12A 1.498(4) . ? C12A O12A 1.418(3) . ? O12A N1B 2.776(3) . ? O12A N2B 2.885(3) . ? O12A Cl 3.014(2) 4_676 ? N1B C2B 1.371(3) . ? N1B C6B 1.387(3) . ? C2B N3B 1.319(3) . ? C2B N2B 1.333(3) . ? N2B N7B 2.954(3) 2_656 ? N3B C4B 1.356(3) . ? C4B N9B 1.371(3) . ? C4B C5B 1.384(3) . ? C5B N7B 1.383(3) . ? C5B C6B 1.416(3) . ? C6B O6B 1.238(3) . ? N7B C8B 1.304(4) . ? C8B N9B 1.375(4) . ? N9B C10B 1.464(3) . ? C10B O10B 1.390(3) . ? O10B C11B 1.386(4) . ? C11B C12B 1.482(5) . ? C12B O12B 1.398(3) . ? O12B Cl 2.998(2) 4_675 ? O1W O6A 2.634(2) 3_666 ? O1W N7B 3.138(3) 3_666 ? O2W O6B 2.696(2) 3_666 ? O2W N3B 2.824(3) 4_575 ?