data_2007025 _journal_name_full 'Acta Crystallographica' _journal_year 1998 _journal_volume C54 _journal_page_first 193 _journal_page_last 195 _publ_section_title ; A Dimeric Copper(II) 4-Chlorophenoxyisobutyrate Adduct with Methanol and a Monomeric Copper(II) 4-Chlorophenoxyisobutyrate Adduct with Pyridine ; loop_ _publ_author_name 'Kani, Yoshiyuki' 'Ohba, Shigeru' 'Matsushima, Hideaki' 'Tokii, Tadashi' _chemical_formula_moiety 'C42 H48 Cl4 Cu2 O14, (C H4 O)2' _chemical_formula_sum 'C44 H56 Cl4 Cu2 O16' _chemical_formula_structural ; (Cu2 (C10 H10 Cl O3)4 (C H4 O)2) (C H4 O)2 ; _chemical_formula_iupac '[Cu (C10 H10 Cl O3)2 (C H4 O)] , 2C H3 O H' _chemical_formula_weight 1109.82 _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 9.6720(10) _cell_length_b 15.698(2) _cell_length_c 9.040(2) _cell_angle_alpha 104.480(10) _cell_angle_beta 105.070(10) _cell_angle_gamma 88.530(10) _cell_volume 1282.1(3) _cell_formula_units_Z 1 _cell_measurement_temperature '297' _exptl_crystal_density_diffrn 1.437 _refine_ls_R_factor_obs .046 _refine_ls_wR_factor_obs .042 loop_ _atom_site_label _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 Cu1 .54222(3) .01589(2) -.11870(3) .03310(10) Uij 1.000 Cl2 .26630(10) .54290(5) -.01000(10) .1043(4) Uij 1.000 Cl3 .15650(10) .47372(7) .46260(10) .1348(6) Uij 1.000 O4 .35490(10) .07235(9) -.16800(10) .0418(5) Uij 1.000 O5 .28800(10) .04730(10) .0362(2) .0490(6) Uij 1.000 O6 .11830(10) .16455(9) -.2494(2) .0467(6) Uij 1.000 O7 .6226(2) .12473(9) .0430(2) .0493(6) Uij 1.000 O8 .55520(10) .09773(9) .2455(2) .0449(5) Uij 1.000 O9 .6600(2) .25989(9) .4342(2) .0526(6) Uij 1.000 O10 .6164(2) .05080(10) -.2975(2) .0612(7) Uij 1.000 O11 .2841(2) .07080(10) -.4999(2) .0787(8) Uij 1.000 C12 .2668(2) .07460(10) -.0859(2) .0376(7) Uij 1.000 C13 .1168(2) .10950(10) -.1438(2) .0404(7) Uij 1.000 C14 .0561(2) .1546(2) -.0060(3) .0580(10) Uij 1.000 C15 .0238(2) .0298(2) -.2502(3) .0630(10) Uij 1.000 C16 .1564(2) .25290(10) -.1862(2) .0455(8) Uij 1.000 C17 .0494(2) .3126(2) -.1999(3) .0630(10) Uij 1.000 C18 .0837(3) .4020(2) -.1472(3) .0760(10) Uij 1.000 C19 .2237(3) .4307(2) -.0801(3) .0650(10) Uij 1.000 C20 .3305(3) .3715(2) -.0685(3) .0740(10) Uij 1.000 C21 .2967(2) .2822(2) -.1227(3) .0600(10) Uij 1.000 C22 .6182(2) .14290(10) .1852(2) .0392(7) Uij 1.000 C23 .7078(2) .22570(10) .2925(2) .0465(8) Uij 1.000 C24 .7156(3) .2959(2) .2056(3) .0690(10) Uij 1.000 C25 .8577(2) .1956(2) .3584(3) .0690(10) Uij 1.000 C26 .5393(2) .30850(10) .4291(2) .0498(8) Uij 1.000 C27 .5380(3) .3699(2) .5674(3) .0750(10) Uij 1.000 C28 .4217(4) .4202(2) .5782(3) .095(2) Uij 1.000 C29 .3054(3) .4094(2) .4519(4) .0810(10) Uij 1.000 C30 .3043(3) .3505(2) .3110(3) .0810(10) Uij 1.000 C31 .4218(3) .2986(2) .2998(3) .0690(10) Uij 1.000 C32 .6343(3) .1364(2) -.3152(3) .0810(10) Uij 1.000 C33 .2548(3) .1481(2) -.5501(3) .0860(10) Uij 1.000 H10 .64331 .00293 -.37251 .10 Uiso 1.000 H11 .30089 .09225 -.38727 .10 Uiso 1.000 H14A .05499 .11801 .06430 .10 Uiso 1.000 H14B -.04011 .17071 -.04670 .10 Uiso 1.000 H14C .11389 .20701 .05270 .10 Uiso 1.000 H15A .02261 -.00690 -.17989 .10 Uiso 1.000 H15B .06461 .00030 -.33449 .10 Uiso 1.000 H15C -.07119 .04630 -.29489 .10 Uiso 1.000 H17 -.04828 .29133 -.24668 .10 Uiso 1.000 H18 .01020 .44407 -.15738 .10 Uiso 1.000 H20 .42844 .39266 -.02267 .10 Uiso 1.000 H21 .37078 .24030 -.11624 .10 Uiso 1.000 H24A .74747 .27334 .11166 .10 Uiso 1.000 H24B .78097 .34274 .27536 .10 Uiso 1.000 H24C .62217 .31884 .17686 .10 Uiso 1.000 H25A .88960 .17310 .26446 .10 Uiso 1.000 H25B .85310 .15050 .41206 .10 Uiso 1.000 H25C .91940 .24360 .43026 .10 Uiso 1.000 H27 .62039 .37698 .65652 .10 Uiso 1.000 H28 .42189 .46350 .67455 .10 Uiso 1.000 H30 .22222 .34495 .22215 .10 Uiso 1.000 H31 .42263 .25605 .20309 .10 Uiso 1.000 H32A .66790 .15220 -.39612 .10 Uiso 1.000 H32B .69920 .16670 -.21712 .10 Uiso 1.000 H32C .54170 .16110 -.32212 .10 Uiso 1.000 H33A .23799 .12671 -.66282 .10 Uiso 1.000 H33B .33459 .19001 -.50642 .10 Uiso 1.000 H33C .17169 .17491 -.52212 .10 Uiso 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 Cu1 .03560(10) .04060(10) .02790(10) .00770(10) .01290(10) .01320(10) Cl2 .1388(8) .0532(5) .1213(7) -.0082(5) .0318(6) .0243(5) Cl3 .1078(7) .1320(8) .1651(9) .0630(6) .0674(7) .0137(7) O4 .0383(7) .0535(9) .0406(7) .0152(6) .0161(6) .0196(7) O5 .0418(8) .0701(10) .0469(8) .0206(7) .0181(6) .0308(8) O6 .0530(9) .0483(9) .0379(8) .0124(7) .0068(6) .0150(7) O7 .0615(9) .0514(9) .0337(7) -.0067(7) .0143(7) .0060(7) O8 .0581(9) .0410(8) .0367(7) .0018(7) .0168(7) .0072(6) O9 .0660(10) .0480(10) .0370(10) .0110(10) .0110(10) .0020(10) O10 .0830(10) .0650(10) .0560(10) .0150(10) .0430(10) .0300(10) O11 .0900(10) .108(2) .0400(10) .0210(10) .0260(10) .0150(10) C12 .0370(10) .0390(10) .0380(10) .0070(10) .0110(10) .0110(10) C13 .0360(10) .0450(10) .0420(10) .0090(10) .0090(10) .0170(10) C14 .0540(10) .073(2) .0570(10) .0260(10) .0270(10) .0240(10) C15 .0460(10) .059(2) .076(2) .0030(10) .0000(10) .0190(10) C16 .0550(10) .0490(10) .0360(10) .0110(10) .0140(10) .0160(10) C17 .0550(10) .056(2) .074(2) .0140(10) .0070(10) .0190(10) C18 .085(2) .056(2) .088(2) .0270(10) .022(2) .0250(10) C19 .086(2) .0480(10) .066(2) .0020(10) .0230(10) .0200(10) C20 .064(2) .073(2) .087(2) -.0050(10) .0120(10) .032(2) C21 .0520(10) .059(2) .072(2) .0090(10) .0130(10) .0270(10) C22 .0390(10) .0380(10) .0390(10) .0100(10) .0090(10) .0080(10) C23 .0530(10) .0420(10) .0400(10) .0050(10) .0140(10) .0020(10) C24 .089(2) .048(2) .068(2) -.0060(10) .0260(10) .0070(10) C25 .0500(10) .071(2) .064(2) .0040(10) .0040(10) -.0080(10) C26 .0610(10) .0420(10) .0480(10) .0070(10) .0200(10) .0070(10) C27 .088(2) .076(2) .0500(10) .014(2) .0180(10) -.0020(10) C28 .120(3) .092(2) .070(2) .039(2) .047(2) -.004(2) C29 .082(2) .074(2) .094(2) .028(2) .049(2) .012(2) C30 .067(2) .069(2) .095(2) .0170(10) .0140(10) .010(2) C31 .074(2) .056(2) .063(2) .0180(10) .0120(10) -.0010(10) C32 .066(2) .108(2) .093(2) .011(2) .0260(10) .062(2) C33 .077(2) .124(3) .057(2) .021(2) .0190(10) .025(2) 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 Cu1 Cu1 . 2_655 2.6437(4) yes Cu1 O4 . . 1.991(2) yes Cu1 O5 . 2_655 1.971(2) yes Cu1 O7 . . 1.972(2) yes Cu1 O8 . 2_655 1.971(2) yes Cu1 O10 . . 2.120(2) yes Cl2 C19 . . 1.737(3) yes Cl3 C29 . . 1.747(4) yes O4 C12 . . 1.262(3) yes O5 C12 . . 1.248(3) yes O6 C13 . . 1.441(3) yes O6 C16 . . 1.380(3) yes O7 C22 . . 1.257(3) yes O8 C22 . . 1.249(3) yes O9 C23 . . 1.446(3) yes O9 C26 . . 1.375(3) yes O10 C32 . . 1.412(4) yes O11 C33 . . 1.396(4) yes C12 C13 . . 1.546(3) no C13 C14 . . 1.522(3) no C13 C15 . . 1.518(3) no C16 C17 . . 1.381(4) no C16 C21 . . 1.370(4) no C17 C18 . . 1.383(4) no C18 C19 . . 1.369(4) no C19 C20 . . 1.373(4) no C20 C21 . . 1.381(4) no C22 C23 . . 1.540(3) no C23 C24 . . 1.519(4) no C23 C25 . . 1.529(4) no C26 C27 . . 1.378(4) no C26 C31 . . 1.382(4) no C27 C28 . . 1.368(5) no C28 C29 . . 1.358(5) no C29 C30 . . 1.372(5) no C30 C31 . . 1.392(4) no O10 H10 . . .959 no O11 H11 . . .960 no C14 H14A . . .959 no C14 H14B . . .960 no C14 H14C . . .960 no C15 H15A . . .961 no C15 H15B . . .960 no C15 H15C . . .960 no C17 H17 . . .960 no C18 H18 . . .961 no C20 H20 . . .960 no C21 H21 . . .961 no C24 H24A . . .960 no C24 H24B . . .960 no C24 H24C . . .960 no C25 H25A . . .960 no C25 H25B . . .961 no C25 H25C . . .961 no C27 H27 . . .960 no C28 H28 . . .961 no C30 H30 . . .960 no C31 H31 . . .960 no C32 H32A . . .959 no C32 H32B . . .960 no C32 H32C . . .960 no C33 H33A . . .961 no C33 H33B . . .960 no C33 H33C . . .960 no