data_2006929 _journal_name_full 'Acta Crystallographica' _journal_year 1998 _journal_volume C54 _journal_page_first 20 _journal_page_last 22 _publ_section_title ; [N,N'-(1,1,2,2-Tetramethylethylene)bis(3,5-di-tert-butyl- salicylideneiminato)]cobalt(II) ; loop_ _publ_author_name 'Lyon, David K.' 'Miller, Brian E.' 'Miller, Warren K.' 'Tyler, David R.' 'Weakley, Timothy J. R.' _chemical_name_common 'Cobalt(3,5-di-t-butylsaltmen)' _chemical_formula_moiety 'C36 H54 Co N2 O2' _chemical_formula_sum 'C36 H54 Co N2 O2' _chemical_formula_iupac '[Co (C36 H54 N2 O2)]' _chemical_formula_weight 605.77 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n m a' loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' '1/2+x,1/2-y,1/2-z' ' -x,1/2+y, -z' '1/2-x, -y,1/2+z' ' -x, -y, -z' '1/2-x,1/2+y,1/2+z' ' +x,1/2-y, +z' '1/2+x, +y,1/2-z' _cell_length_a 11.1567(5) _cell_length_b 25.439(2) _cell_length_c 11.7631(6) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 3338.5(8) _cell_formula_units_Z 4 _cell_measurement_temperature 294.2 _exptl_crystal_density_diffrn 1.205 _diffrn_ambient_temperature 294.2 _refine_ls_R_factor_obs .040 _refine_ls_wR_factor_obs .045 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_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy Co .20374(4) .2500 .53256(4) .02680(10) Uij . . 1 O .2989(2) .29958(6) .4620(2) .0340(5) Uij . . 1 N .1073(2) .29949(8) .6027(2) .0346(6) Uij . . 1 C1 .2893(2) .35096(9) .4597(2) .0287(7) Uij . . 1 C2 .3688(2) .38138(9) .3910(2) .0300(7) Uij . . 1 C3 .3497(2) .43479(10) .3857(2) .0343(7) Uij . . 1 C4 .2594(2) .46228(10) .4444(2) .0330(7) Uij . . 1 C5 .1881(2) .43327(10) .5134(2) .0359(8) Uij . . 1 C6 .1997(2) .37770(10) .5224(2) .0316(7) Uij . . 1 C7 .4689(3) .35529(10) .3222(2) .0373(8) Uij . . 1 C8 .5486(3) .39510(10) .2610(3) .0545(10) Uij . . 1 C9 .4117(3) .32000(10) .2309(3) .0620(10) Uij . . 1 C10 .5500(3) .32270(10) .4000(3) .0570(10) Uij . . 1 C11 .2418(3) .52137(10) .4236(3) .0402(8) Uij . . 1 C12 .1762(3) .54790(10) .5206(3) .0580(10) Uij . . 1 C13 .3610(4) .54930(10) .4067(4) .0880(10) Uij . . 1 C14 .1654(4) .52820(10) .3164(3) .0790(10) Uij . . 1 C15 .1157(3) .35043(10) .5911(3) .0402(8) Uij . . 1 C16A -.0103(6) .2751(3) .6493(5) .033(2) Uij . . .5 C16B .0317(6) .2787(3) .6999(6) .034(2) Uij . . .5 C17 -.0698(3) .31280(10) .7349(3) .0464(9) Uij . . 1 C18A -.1003(5) .2666(2) .5519(4) .045(2) Uij . . .5 C18B .1077(5) .2693(2) .8056(4) .043(2) Uij . . .5 H1 .4017 .4547 .3385 .0412 Uiso calc C3 1 H2 .1284 .4506 .5572 .0430 Uiso calc C5 1 H3 .6083 .3770 .2189 .0654 Uiso calc C8 1 H4 .5011 .4156 .2107 .0654 Uiso calc C8 1 H5 .5858 .4174 .3153 .0654 Uiso calc C8 1 H6 .3641 .2938 .2665 .0740 Uiso calc C9 1 H7 .3628 .3408 .1824 .0740 Uiso calc C9 1 H8 .4730 .3037 .1874 .0740 Uiso calc C9 1 H9 .5031 .2976 .4399 .0684 Uiso calc C10 1 H10 .6085 .3051 .3555 .0684 Uiso calc C10 1 H11 .5888 .3453 .4528 .0684 Uiso calc C10 1 H12 .2223 .5449 .5882 .0698 Uiso calc C12 1 H13 .1647 .5840 .5031 .0698 Uiso calc C12 1 H14 .1006 .5315 .5314 .0698 Uiso calc C12 1 H15 .4075 .5465 .4741 .1058 Uiso calc C13 1 H16 .4031 .5335 .3454 .1058 Uiso calc C13 1 H17 .3470 .5853 .3901 .1058 Uiso calc C13 1 H18 .1541 .5646 .3017 .0951 Uiso calc C14 1 H19 .2050 .5124 .2536 .0951 Uiso calc C14 1 H20 .0897 .5118 .3273 .0951 Uiso calc C14 1 H21 .0603 .3712 .6327 .0482 Uiso calc C15 1 H22 -.0511 .3294 .8051 .0557 Uiso calc C17 .5 H23 -.0831 .3388 .6784 .0557 Uiso calc C17 .5 H24 -.1400 .2921 .7437 .0557 Uiso calc C17 .5 H25 -.1691 .2793 .5907 .0542 Uiso calc C18A .5 H26 -.1246 .2537 .4880 .0542 Uiso calc C18A .5 H27 -.0531 .2955 .5268 .0542 Uiso calc C18A .5 H28 .0609 .2521 .8618 .0519 Uiso calc C18B .5 H29 .1746 .2480 .7864 .0519 Uiso calc C18B .5 H30 .1351 .3021 .8344 .0519 Uiso calc C18B .5 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 Co .0276(3) .0245(3) .0284(3) .0000 .0076(3) .0000 O .0359(10) .0247(9) .0410(10) .0001(8) .0140(10) .0012(8) N .0350(10) .0300(10) .0390(10) .0020(10) .0160(10) .0030(10) C1 .0300(10) .0270(10) .0290(10) .0000(10) .0000(10) -.0010(10) C2 .0310(10) .0280(10) .0310(10) -.0030(10) .0020(10) .0010(10) C3 .036(2) .0310(10) .036(2) -.0060(10) .0040(10) .0010(10) C4 .038(2) .0260(10) .035(2) -.0020(10) .0000(10) -.0040(10) C5 .036(2) .0290(10) .043(2) .0030(10) .0080(10) -.0050(10) C6 .0340(10) .0280(10) .0330(10) .0010(10) .0050(10) .0010(10) C7 .041(2) .029(2) .042(2) -.0020(10) .0140(10) .0030(10) C8 .052(2) .045(2) .067(2) .000(2) .027(2) .009(2) C9 .080(3) .054(2) .051(2) -.009(2) .023(2) -.017(2) C10 .045(2) .046(2) .080(2) .010(2) .020(2) .015(2) C11 .052(2) .0230(10) .046(2) -.0010(10) .0030(10) -.0030(10) C12 .076(2) .031(2) .068(2) .005(2) .006(2) -.005(2) C13 .085(3) .029(2) .151(4) -.013(2) .039(3) -.011(2) C14 .138(4) .035(2) .064(2) .020(2) -.022(2) -.001(2) C15 .041(2) .033(2) .047(2) .0060(10) .0160(10) -.0020(10) C16A .030(4) .036(3) .034(4) .002(3) .013(3) .002(3) C16B .033(4) .037(3) .031(4) -.001(3) .010(3) .001(3) C17 .046(2) .043(2) .050(2) .0000(10) .025(2) -.007(2) C18A .032(3) .070(6) .034(3) -.005(3) -.003(2) .004(3) C18B .052(3) .053(4) .025(3) -.003(3) .006(3) -.002(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 Co O . . 1.846(2) yes Co N . . 1.850(2) yes O C1 . . 1.312(3) yes N C15 . . 1.306(3) yes N C16A . . 1.552(7) yes N C16B . . 1.517(7) yes C1 C2 . . 1.428(3) yes C1 C6 . . 1.416(4) yes C2 C3 . . 1.377(3) yes C2 C7 . . 1.530(4) yes C3 C4 . . 1.408(4) yes C4 C5 . . 1.355(4) yes C4 C11 . . 1.536(4) yes C5 C6 . . 1.423(4) yes C6 C15 . . 1.419(4) yes C7 C8 . . 1.528(4) yes C7 C9 . . 1.538(4) yes C7 C10 . . 1.530(4) yes C11 C12 . . 1.515(4) yes C11 C13 . . 1.521(4) yes C11 C14 . . 1.532(5) yes C16A C16B . 7_555 1.563(7) yes C16A C17 . . 1.541(7) yes C16A C18A . . 1.539(8) yes C16B C17 . . 1.485(7) yes C16B C18B . . 1.524(8) yes