data_2006656 _journal_name_full 'Acta Crystallographica' _journal_year 1997 _journal_volume C53 _journal_page_first 1602 _journal_page_last 1605 _publ_section_title ; Steric Hindrance in a Mixed Solvated Nickel(II) Complex: Bis(acetonitrile-N)tetrakis(N,N-dimethylacetamide-O)nickel(II) Bis(tetrafluoroborate) ; loop_ _publ_author_name 'Suzuki, Honoh' 'Ishiguro, Shin-ichi' _chemical_formula_moiety 'C20 H42 N6 Ni O4,2(B F4)' _chemical_formula_sum 'C20 H42 B2 F8 N6 Ni O4' _chemical_formula_structural '[Ni(C H3 C N)2((C H3)2N C O C H3)4](B F4)2' _chemical_formula_weight 662.93 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_space_group_name_Hall '-P 2ybc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 6.892(3) _cell_length_b 19.706(5) _cell_length_c 11.842(2) _cell_angle_alpha 90.00 _cell_angle_beta 94.24(2) _cell_angle_gamma 90.00 _cell_volume 1603.9(9) _cell_formula_units_Z 2 _cell_measurement_temperature 200(2) _exptl_crystal_density_diffrn 1.373 _diffrn_ambient_temperature 200(2) _refine_ls_R_factor_obs .0614 _refine_ls_wR_factor_obs .1453 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_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol Ni .0000 .0000 .0000 .02402(15) Uani d S 1 . Ni O1 .0730(3) -.06638(11) .1278(2) .0322(5) Uani d . 1 . O O2 .2141(3) -.03382(11) -.1021(2) .0332(5) Uani d . 1 . O N1 .1232(5) -.15446(15) .2438(3) .0420(7) Uani d . 1 . N N2 .2566(5) -.0271(2) -.2868(3) .0464(7) Uani d . 1 . N N3 .1910(4) .06856(14) .0822(2) .0329(6) Uani d . 1 . N C11 .1079(4) -.1286(2) .1401(3) .0313(6) Uani d . 1 . C C12 .1353(6) -.1741(2) .0414(3) .0457(8) Uani d . 1 . C H12A .022(2) -.2039(11) .0288(16) .069 Uiso calc R 1 . H H12B .253(3) -.2016(11) .0571(11) .069 Uiso calc R 1 . H H12C .149(5) -.1464(2) -.0264(6) .069 Uiso calc R 1 . H C13 .1024(7) -.1118(2) .3429(3) .0544(10) Uani d . 1 . C H13A .206(3) -.1228(12) .4015(11) .082 Uiso calc R 1 . H H13B -.025(2) -.1201(13) .3722(17) .082 Uiso calc R 1 . H H13C .113(5) -.0640(2) .3215(7) .082 Uiso calc R 1 . H C14 .1540(9) -.2270(2) .2662(5) .074(2) Uani d . 1 . C H14A .221(6) -.2329(2) .3415(15) .111 Uiso calc R 1 . H H14B .234(5) -.2462(5) .209(2) .111 Uiso calc R 1 . H H14C .0281(10) -.2503(4) .263(4) .111 Uiso calc R 1 . H C21 .2869(5) -.0040(2) -.1824(3) .0362(6) Uani d . 1 . C C22 .4170(6) .0571(2) -.1617(4) .0508(9) Uani d . 1 . C H22A .3498(19) .0978(3) -.192(2) .076 Uiso calc R 1 . H H22B .537(2) .0506(7) -.200(2) .076 Uiso calc R 1 . H H22C .448(4) .0626(10) -.0801(4) .076 Uiso calc R 1 . H C23 .1242(7) -.0839(2) -.3110(4) .0570(11) Uani d . 1 . C H23A .181(2) -.1151(9) -.364(2) .086 Uiso calc R 1 . H H23B -.0004(18) -.0668(3) -.345(3) .086 Uiso calc R 1 . H H23C .103(4) -.1079(11) -.2404(6) .086 Uiso calc R 1 . H C24 .3462(8) .0026(3) -.3853(4) .0679(13) Uani d . 1 . C H24A .2507(19) .0031(18) -.4509(9) .102 Uiso calc R 1 . H H24B .459(3) -.0247(11) -.403(2) .102 Uiso calc R 1 . H H24C .388(5) .0491(7) -.3673(12) .102 Uiso calc R 1 . H C31 .2904(5) .1086(2) .1219(3) .0346(7) Uani d . 1 . C C32 .4214(7) .1600(2) .1724(4) .0588(11) Uani d . 1 . C H32A .443(4) .1518(11) .2540(6) .088 Uiso calc R 1 . H H32B .364(2) .2051(3) .160(3) .088 Uiso calc R 1 . H H32C .5460(19) .1579(12) .138(2) .088 Uiso calc R 1 . H B .6355(8) -.3148(3) .0187(5) .0619(13) Uani d . 1 . B F1 .4501(6) -.3152(3) .0448(4) .144(2) Uani d . 1 . F F21 .671(4) -.3149(14) -.0884(17) .154(10) Uani d P .49(2) 1 F F31 .772(3) -.3443(14) .0766(11) .154(10) Uani d P .49(2) 1 F F41 .635(3) -.2450(5) .0552(10) .112(4) Uani d P .49(2) 1 F F22 .617(3) -.3234(10) -.0977(13) .094(5) Uani d P .51(2) 2 F F32 .672(3) -.3802(5) .0692(10) .104(4) Uani d P .51(2) 2 F F42 .755(4) -.2723(13) .0547(14) .190(11) Uani d P .51(2) 2 F 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 Ni .0252(2) .0214(2) .0251(2) -.0022(2) -.0001(2) .0016(2) O1 .0394(12) .0258(10) .0309(11) .0013(9) -.0011(9) .0062(8) O2 .0342(11) .0330(12) .0331(11) .0012(9) .0062(9) .0037(9) N1 .050(2) .0369(15) .0387(15) .0057(13) -.0002(13) .0127(12) N2 .049(2) .050(2) .042(2) -.0013(15) .0106(14) .0005(14) N3 .0300(13) .0325(13) .0356(13) -.0040(10) -.0015(10) .0004(11) C11 .0267(14) .0286(14) .038(2) -.0002(11) -.0018(11) .0060(12) C12 .055(2) .035(2) .046(2) .011(2) .001(2) -.0017(15) C13 .067(3) .062(3) .034(2) .014(2) .004(2) .010(2) C14 .113(4) .041(2) .067(3) .016(3) -.003(3) .024(2) C21 .0306(14) .039(2) .040(2) .0083(14) .0078(12) .0003(15) C22 .045(2) .052(2) .056(2) -.015(2) .009(2) -.004(2) C23 .057(2) .058(3) .055(2) -.012(2) .001(2) -.016(2) C24 .088(4) .077(3) .043(2) -.003(3) .030(2) .005(2) C31 .034(2) .032(2) .037(2) -.0016(13) -.0025(13) -.0010(13) C32 .053(2) .045(2) .076(3) -.015(2) -.011(2) -.016(2) B .047(3) .073(4) .065(3) .008(3) .006(2) .007(3) F1 .077(3) .228(6) .124(4) .010(3) -.001(2) .013(4) F21 .24(2) .136(15) .104(13) .084(15) .106(13) .037(11) F31 .139(14) .20(2) .114(8) .137(15) -.037(8) -.012(11) F41 .148(11) .078(5) .111(7) .029(6) .003(7) -.027(5) F22 .135(9) .082(7) .059(6) .025(6) -.023(7) -.005(5) F32 .161(11) .065(5) .084(6) .031(6) -.003(6) .010(4) F42 .162(18) .19(2) .213(14) -.137(16) -.047(12) .024(13) 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 Ni O1 . 2.035(2) yes Ni O2 . 2.085(2) yes Ni N3 . 2.078(3) yes Ni O1 3 2.035(2) no Ni O2 3 2.085(2) no Ni N3 3 2.078(3) no O1 C11 . 1.256(4) no O2 C21 . 1.253(4) no N1 C11 . 1.326(4) no N1 C13 . 1.459(5) no N1 C14 . 1.466(5) no N2 C21 . 1.320(5) no N2 C23 . 1.458(5) no N2 C24 . 1.480(5) no N3 C31 . 1.124(4) no C11 C12 . 1.496(5) no C21 C22 . 1.511(5) no C31 C32 . 1.457(5) no B F1 . 1.337(7) no B F21 . 1.31(2) no B F22 . 1.39(2) no B F31 . 1.264(10) no B F32 . 1.435(11) no B F41 . 1.441(11) no B F42 . 1.228(12) no