data_2200083 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first m43 _journal_page_last m45 _publ_section_title ; cis-Aquabis(2,2'-bipyridine-N,N')[dichromato(2-)-O^1^-]nickel(II) ; loop_ _publ_author_name "Fern\'andez-Gonz\'alez, N\'elida" "Gonz\'alez-Silgo, Cristina" "Gonz\'alez-Platas, Javier" 'Gili, Pedro' "Mart\'in-Zarza, Pedro" _chemical_formula_moiety 'C20 H18 Cr2 N4 Ni O8' _chemical_formula_sum 'C20 H18 Cr2 N4 Ni O8' _chemical_formula_iupac '[NiCr~2~O~7~(C~10~H~8~N~2~)~2~(H~2~O)]' _chemical_formula_weight 605.07 _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M 'F d d 2' _symmetry_space_group_name_Hall 'F 2 -2d' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,z 1/4-x,1/4+y,1/4+z 3/4+x,3/4-y,1/4+z x,1/2+y,1/2+z -x,1/2-y,1/2+z 1/4-x,3/4+y,3/4+z 3/4+x,1/4-y,3/4+z 1/2+x,y,1/2+z 1/2-x,-y,1/2+z 3/4-x,1/4+y,3/4+z 1/4+x,3/4-y,3/4+z 1/2+x,1/2+y,z 1/2-x,1/2-y,z 3/4-x,3/4+y,1/4+z 1/4+x,1/4-y,1/4+z _cell_length_a 33.958(5) _cell_length_b 22.880(3) _cell_length_c 11.7350(10) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 9118(2) _cell_formula_units_Z 16 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.763 _diffrn_ambient_temperature 293 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 _atom_site_type_symbol Ni1 .255880(10) .09675(2) .14283(3) .02840(10) Uani 1.000 Ni Cr1 .203670(10) -.02439(2) .04115(5) .02860(10) Uani 1.000 Cr Cr2 .25111(2) -.13232(2) .14984(7) .0424(2) Uani 1.000 Cr O1 .23561(7) .02875(11) .0404(2) .0403(7) Uani 1.000 O O2 .17587(8) -.02053(13) .1489(3) .0495(9) Uani 1.000 O O3 .17684(8) -.02120(14) -.0749(2) .0460(9) Uani 1.000 O O4 .22817(11) -.09131(12) .0356(3) .0583(10) Uani 1.000 O O5 .27291(13) -.08786(16) .2335(4) .0788(15) Uani 1.000 O O6 .21848(12) -.1695(2) .2144(4) .0793(16) Uani 1.000 O O7 .28208(11) -.17435(16) .0877(4) .0690(12) Uani 1.000 O O8 .28768(9) .02981(12) .2210(3) .0498(9) Uani 1.000 O N1 .28594(8) .15630(13) .2407(3) .0316(8) Uani 1.000 N N2 .30522(7) .11169(12) .0417(3) .0327(8) Uani 1.000 N N3 .20643(8) .09356(13) .2439(3) .0337(8) Uani 1.000 N N4 .21845(8) .15257(12) .0538(3) .0341(8) Uani 1.000 N C1 .27398(11) .17877(15) .3397(3) .0380(10) Uani 1.000 C C2 .29693(11) .21599(17) .4057(4) .0447(11) Uani 1.000 C C3 .33377(12) .22989(17) .3668(4) .0470(12) Uani 1.000 C C4 .34674(10) .20709(19) .2650(4) .0461(11) Uani 1.000 C C5 .32259(9) .16983(15) .2027(3) .0324(9) Uani 1.000 C C6 .33366(9) .14291(14) .0939(3) .0331(9) Uani 1.000 C C7 .37086(10) .14878(17) .0439(4) .0432(11) Uani 1.000 C C8 .37863(12) .1224(2) -.0580(4) .0504(13) Uani 1.000 C C9 .34898(11) .09138(18) -.1117(4) .0480(11) Uani 1.000 C C10 .31252(11) .08739(17) -.0599(3) .0401(10) Uani 1.000 C C11 .20256(12) .06450(18) .3416(3) .0433(11) Uani 1.000 C C12 .16805(13) .06398(19) .4039(4) .0533(14) Uani 1.000 C C13 .13607(14) .0937(2) .3630(4) .0620(17) Uani 1.000 C C14 .13961(12) .1241(2) .2622(4) .0527(14) Uani 1.000 C C15 .17513(10) .12408(16) .2046(3) .0365(10) Uani 1.000 C C16 .18188(10) .15614(15) .0966(3) .0345(9) Uani 1.000 C C17 .15272(11) .18777(18) .0412(4) .0493(11) Uani 1.000 C C18 .16187(14) .21594(19) -.0607(4) .0537(12) Uani 1.000 C C19 .19928(12) .21221(18) -.1028(4) .0481(11) Uani 1.000 C C20 .22671(11) .17984(17) -.0446(3) .0422(11) Uani 1.000 C H1 .24900 .16900 .36600 .0460 Uiso 1.000 H H2 .28760 .23100 .47410 .0540 Uiso 1.000 H H3 .34990 .25460 .40900 .0560 Uiso 1.000 H H4 .37170 .21660 .23780 .0550 Uiso 1.000 H H7 .39030 .17060 .08000 .0520 Uiso 1.000 H H8 .40350 .12530 -.09080 .0600 Uiso 1.000 H H9 .35350 .07350 -.18160 .0580 Uiso 1.000 H H10 .29250 .06720 -.09670 .0480 Uiso 1.000 H H11 .22400 .04360 .36910 .0520 Uiso 1.000 H H12 .16660 .04370 .47250 .0640 Uiso 1.000 H H13 .11240 .09340 .40270 .0740 Uiso 1.000 H H14 .11820 .14460 .23290 .0630 Uiso 1.000 H H17 .12750 .19010 .07170 .0590 Uiso 1.000 H H18 .14270 .23700 -.09960 .0650 Uiso 1.000 H H19 .20610 .23130 -.16990 .0580 Uiso 1.000 H H20 .25200 .17670 -.07440 .0510 Uiso 1.000 H H81 .28390 -.01040 .22290 .0600 Uiso 1.000 H H82 .30140 .02930 .27360 .0600 Uiso 1.000 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 Ni1 .0252(2) .0302(2) .0298(2) -.00390(10) -.0005(2) -.0007(2) Cr1 .0261(2) .0332(2) .0266(2) -.0036(2) -.0007(2) -.0016(2) Cr2 .0535(3) .0312(2) .0425(3) .0009(2) -.0066(3) -.0028(3) O1 .0386(12) .0434(13) .0389(12) -.0137(10) -.0002(12) -.0056(12) O2 .0471(14) .0634(18) .0380(14) -.0111(12) .0122(13) -.0054(13) O3 .0293(12) .0728(19) .0359(13) -.0046(12) -.0068(10) -.0028(13) O4 .085(2) .0444(16) .0456(16) .0190(14) -.0013(17) .0017(15) O5 .109(3) .0484(18) .079(3) -.0069(19) -.033(2) -.0191(19) O6 .088(3) .078(3) .072(2) -.025(2) -.001(2) .025(2) O7 .065(2) .063(2) .079(2) .0189(17) -.0118(18) -.020(2) O8 .0637(18) .0398(14) .0458(16) -.0027(13) -.0226(14) .0048(12) N1 .0287(12) .0322(14) .0340(14) -.0041(10) .0004(11) -.0009(12) N2 .0292(12) .0343(14) .0345(13) -.0015(10) .0018(12) -.0001(12) N3 .0328(13) .0369(14) .0313(13) -.0077(12) .0003(11) -.0025(12) N4 .0328(14) .0316(14) .0379(16) -.0026(11) -.0009(12) .0008(12) C1 .0391(17) .0362(18) .0387(17) -.0036(14) .0028(14) -.0053(16) C2 .053(2) .0390(18) .042(2) -.0019(15) -.0050(17) -.0076(16) C3 .048(2) .050(2) .043(2) -.0158(17) -.0069(16) -.0072(18) C4 .0343(17) .056(2) .048(2) -.0175(16) -.0015(15) -.0031(18) C5 .0264(14) .0342(16) .0365(16) -.0044(12) -.0002(12) .0015(13) C6 .0253(14) .0356(16) .0384(17) -.0011(12) -.0003(12) .0036(14) C7 .0286(15) .053(2) .048(2) -.0053(14) .0046(15) .0029(19) C8 .0353(18) .065(3) .051(2) .0004(18) .0116(16) .005(2) C9 .050(2) .056(2) .0379(18) .0054(16) .0113(17) -.0012(19) C10 .0409(18) .0447(19) .0346(17) -.0021(15) .0023(14) -.0017(15) C11 .048(2) .046(2) .0359(17) -.0089(16) .0019(15) -.0020(16) C12 .067(3) .052(2) .041(2) -.012(2) .019(2) -.0011(19) C13 .059(3) .064(3) .063(3) -.004(2) .034(2) -.009(2) C14 .044(2) .055(2) .059(3) .0080(18) .0168(18) -.007(2) C15 .0334(16) .0370(17) .0391(18) -.0003(14) .0049(14) -.0078(15) C16 .0314(15) .0329(16) .0392(17) .0023(12) .0024(13) -.0080(14) C17 .0399(18) .056(2) .052(2) .0160(16) .0000(18) -.003(2) C18 .058(2) .049(2) .054(2) .021(2) -.011(2) -.002(2) C19 .063(2) .0373(18) .044(2) .0046(16) -.003(2) .0024(17) C20 .0406(19) .043(2) .043(2) -.0020(15) .0033(15) .0082(16) 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 Ni1 O1 . . 2.083(2) yes Ni1 O8 . . 2.086(3) yes Ni1 N1 . . 2.054(3) yes Ni1 N2 . . 2.081(3) yes Ni1 N3 . . 2.057(3) yes Ni1 N4 . . 2.083(3) yes Cr1 O1 . . 1.629(3) yes Cr1 O2 . . 1.580(3) yes Cr1 O3 . . 1.640(3) yes Cr1 O4 . . 1.744(3) yes Cr2 O4 . . 1.812(3) yes Cr2 O5 . . 1.596(4) yes Cr2 O6 . . 1.589(4) yes Cr2 O7 . . 1.601(4) yes O8 H81 . . .9292 no O8 H82 . . .7734 no N1 C1 . . 1.334(5) no N1 C5 . . 1.358(4) no N2 C10 . . 1.339(5) no N2 C6 . . 1.348(4) no N3 C15 . . 1.353(5) no N3 C11 . . 1.332(5) no N4 C20 . . 1.342(5) no N4 C16 . . 1.342(4) no C1 C2 . . 1.390(5) no C2 C3 . . 1.369(6) no C3 C4 . . 1.376(6) no C4 C5 . . 1.391(5) no C5 C6 . . 1.467(5) no C6 C7 . . 1.399(5) no C7 C8 . . 1.365(6) no C8 C9 . . 1.384(6) no C9 C10 . . 1.382(5) no C11 C12 . . 1.381(6) no C12 C13 . . 1.368(6) no C13 C14 . . 1.377(7) no C14 C15 . . 1.383(5) no C15 C16 . . 1.482(5) no C16 C17 . . 1.388(5) no C17 C18 . . 1.394(6) no C18 C19 . . 1.366(6) no C19 C20 . . 1.372(6) no C1 H1 . . .9299 no C2 H2 . . .9288 no C3 H3 . . .9300 no C4 H4 . . .9315 no C7 H7 . . .9298 no C8 H8 . . .9305 no C9 H9 . . .9294 no C10 H10 . . .9285 no C11 H11 . . .9289 no C12 H12 . . .9305 no C13 H13 . . .9291 no C14 H14 . . .9310 no C17 H17 . . .9297 no C18 H18 . . .9297 no C19 H19 . . .9298 no C20 H20 . . .9300 no