#------------------------------------------------------------------------------ #$Date: 2011-09-28 16:24:46 +0200 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/23/2012356.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2012356 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 1288 _journal_page_last 1289 _publ_section_title ; A monomeric three-coordinate magnesium bis(amide) ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' loop_ _publ_author_name 'Kennedy, Alan R.' 'Mulvey, Robert E.' 'Schulte, J. Hilko' _chemical_formula_moiety 'C34 H62 Mg N2 O Si2' _chemical_formula_sum 'C34 H62 Mg N2 O Si2' _chemical_formula_iupac '[Mg (C4 H10 O) (C15 H26 N Si)2]' _chemical_formula_weight 595.35 _symmetry_cell_setting monoclinic 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 12.359(2) _cell_length_b 18.443(3) _cell_length_c 16.984(2) _cell_angle_alpha 90 _cell_angle_beta 101.900(14) _cell_angle_gamma 90 _cell_volume 3788.1(10) _cell_formula_units_Z 4 _cell_measurement_temperature 123(2) _exptl_crystal_density_diffrn 1.044 _diffrn_ambient_temperature 123(2) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Si1 .65378(4) .32763(3) .14686(3) .02303(11) Uani d . 1 . . Si Si2 .16565(4) .32305(3) .21298(3) .03127(13) Uani d . 1 . . Si Mg1 .40542(5) .26980(3) .17360(3) .02219(13) Uani d . 1 . . Mg O1 .34555(11) .16729(6) .17737(9) .0376(3) Uani d . 1 . . O N1 .54609(10) .26683(7) .13559(8) .0201(3) Uani d . 1 . . N N2 .29920(11) .34006(7) .20277(8) .0228(3) Uani d . 1 . . N C1 .76462(15) .31349(13) .23954(11) .0400(5) Uani d . 1 . . C H1A .7310 .3119 .2870 .060 Uiso calc R 1 . . H H1B .8177 .3536 .2451 .060 Uiso calc R 1 . . H H1C .8029 .2677 .2349 .060 Uiso calc R 1 . . H C2 .72382(14) .32362(10) .05869(11) .0313(4) Uani d . 1 . . C H2A .7466 .2736 .0511 .047 Uiso calc R 1 . . H H2B .7891 .3551 .0689 .047 Uiso calc R 1 . . H H2C .6724 .3400 .0101 .047 Uiso calc R 1 . . H C3 .60505(15) .42211(10) .15767(13) .0351(4) Uani d . 1 . . C H3A .5552 .4369 .1076 .053 Uiso calc R 1 . . H H3B .6688 .4549 .1690 .053 Uiso calc R 1 . . H H3C .5656 .4241 .2021 .053 Uiso calc R 1 . . H C4 .54010(13) .21146(9) .07572(9) .0206(3) Uani d . 1 . . C C5 .59877(14) .14499(9) .09145(10) .0262(4) Uani d . 1 . . C C6 .58773(16) .09231(10) .03145(11) .0320(4) Uani d . 1 . . C H6 .6271 .0480 .0425 .038 Uiso calc R 1 . . H C7 .52142(17) .10273(10) -.04331(11) .0344(4) Uani d . 1 . . C H7 .5142 .0658 -.0831 .041 Uiso calc R 1 . . H C8 .46534(16) .16769(10) -.05989(11) .0314(4) Uani d . 1 . . C H8 .4201 .1752 -.1117 .038 Uiso calc R 1 . . H C9 .47367(14) .22250(9) -.00232(10) .0234(3) Uani d . 1 . . C C10 .67640(15) .12981(10) .17153(11) .0332(4) Uani d . 1 . . C H10 .6664 .1693 .2098 .040 Uiso calc R 1 . . H C11 .79721(17) .13112(14) .16257(14) .0484(6) Uani d . 1 . . C H11A .8093 .0926 .1256 .073 Uiso calc R 1 . . H H11B .8458 .1233 .2152 .073 Uiso calc R 1 . . H H11C .8138 .1782 .1412 .073 Uiso calc R 1 . . H C12 .6529(2) .05715(12) .20888(14) .0507(6) Uani d . 1 . . C H12A .5743 .0543 .2108 .076 Uiso calc R 1 . . H H12B .6976 .0535 .2636 .076 Uiso calc R 1 . . H H12C .6719 .0172 .1761 .076 Uiso calc R 1 . . H C13 .41333(14) .29364(9) -.02586(10) .0250(3) Uani d . 1 . . C H13 .4372 .3286 .0194 .030 Uiso calc R 1 . . H C14 .44259(16) .32680(10) -.10154(11) .0320(4) Uani d . 1 . . C H14A .5232 .3289 -.0952 .048 Uiso calc R 1 . . H H14B .4119 .3759 -.1095 .048 Uiso calc R 1 . . H H14C .4114 .2968 -.1483 .048 Uiso calc R 1 . . H C15 .28797(15) .28499(11) -.03823(12) .0358(4) Uani d . 1 . . C H15A .2636 .2454 -.0763 .054 Uiso calc R 1 . . H H15B .2519 .3302 -.0598 .054 Uiso calc R 1 . . H H15C .2681 .2738 .0134 .054 Uiso calc R 1 . . H C16 .1577(2) .24671(12) .28396(17) .0549(7) Uani d . 1 . . C H16A .1896 .2029 .2652 .082 Uiso calc R 1 . . H H16B .0802 .2377 .2861 .082 Uiso calc R 1 . . H H16C .1991 .2595 .3378 .082 Uiso calc R 1 . . H C17 .07103(17) .29789(14) .11545(16) .0537(6) Uani d . 1 . . C H17A .0639 .3391 .0783 .081 Uiso calc R 1 . . H H17B -.0020 .2852 .1255 .081 Uiso calc R 1 . . H H17C .1017 .2562 .0917 .081 Uiso calc R 1 . . H C18 .10410(17) .40344(11) .25463(15) .0445(5) Uani d . 1 . . C H18A .1450 .4131 .3095 .067 Uiso calc R 1 . . H H18B .0265 .3935 .2555 .067 Uiso calc R 1 . . H H18C .1086 .4459 .2207 .067 Uiso calc R 1 . . H C19 .34066(13) .41149(9) .22280(10) .0228(3) Uani d . 1 . . C C20 .40035(14) .42735(10) .30152(11) .0284(4) Uani d . 1 . . C C21 .44440(15) .49658(11) .31918(13) .0359(4) Uani d . 1 . . C H21 .4860 .5065 .3716 .043 Uiso calc R 1 . . H C22 .42891(15) .55088(10) .26230(14) .0383(5) Uani d . 1 . . C H22 .4597 .5976 .2753 .046 Uiso calc R 1 . . H C23 .36835(15) .53671(9) .18637(13) .0337(4) Uani d . 1 . . C H23 .3566 .5746 .1476 .040 Uiso calc R 1 . . H C24 .32364(13) .46818(9) .16472(11) .0270(4) Uani d . 1 . . C C25 .42075(17) .36972(11) .36707(11) .0360(4) Uani d . 1 . . C H25 .3745 .3268 .3458 .043 Uiso calc R 1 . . H C26 .54130(19) .34483(14) .38423(15) .0570(6) Uani d . 1 . . C H26A .5603 .3270 .3344 .085 Uiso calc R 1 . . H H26B .5515 .3058 .4242 .085 Uiso calc R 1 . . H H26C .5894 .3857 .4050 .085 Uiso calc R 1 . . H C27 .3860(3) .39311(15) .44438(14) .0678(8) Uani d . 1 . . C H27A .4298 .4352 .4672 .102 Uiso calc R 1 . . H H27B .3985 .3531 .4832 .102 Uiso calc R 1 . . H H27C .3074 .4060 .4324 .102 Uiso calc R 1 . . H C28 .25881(16) .45672(11) .07964(12) .0360(4) Uani d . 1 . . C H28 .2385 .4042 .0732 .043 Uiso calc R 1 . . H C29 .3241(2) .47660(12) .01556(13) .0477(5) Uani d . 1 . . C H29A .3441 .5281 .0205 .071 Uiso calc R 1 . . H H29B .2786 .4674 -.0380 .071 Uiso calc R 1 . . H H29C .3914 .4471 .0231 .071 Uiso calc R 1 . . H C30 .1517(2) .50133(17) .06245(15) .0643(7) Uani d . 1 . . C H30A .1036 .4857 .0985 .096 Uiso calc R 1 . . H H30B .1136 .4940 .0064 .096 Uiso calc R 1 . . H H30C .1694 .5528 .0715 .096 Uiso calc R 1 . . H C31 .4557(2) .16224(12) .31084(15) .0533(6) Uani d . 1 . . C H31A .5195 .1783 .2895 .080 Uiso calc R 1 . . H H31B .4809 .1307 .3575 .080 Uiso calc R 1 . . H H31C .4177 .2045 .3272 .080 Uiso calc R 1 . . H C32 .3778(2) .12119(11) .24721(15) .0482(6) Uani d . 1 . . C H32A .4143 .0769 .2325 .058 Uiso calc R 1 . . H H32B .3116 .1065 .2676 .058 Uiso calc R 1 . . H C33 .26193(17) .13398(11) .11493(14) .0425(5) Uani d . 1 . . C H33A .2337 .1708 .0733 .051 Uiso calc R 1 . . H H33B .1992 .1182 .1389 .051 Uiso calc R 1 . . H C34 .3038(2) .07003(12) .07545(16) .0522(6) Uani d . 1 . . C H34A .3699 .0841 .0557 .078 Uiso calc R 1 . . H H34B .2465 .0535 .0303 .078 Uiso calc R 1 . . H H34C .3225 .0307 .1147 .078 Uiso calc R 1 . . 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 Si1 .0174(2) .0290(2) .0220(2) -.00193(18) .00244(16) -.00078(19) Si2 .0276(3) .0240(2) .0480(3) -.00492(19) .0211(2) -.0078(2) Mg1 .0240(3) .0185(3) .0266(3) -.0001(2) .0111(2) .0006(2) O1 .0449(8) .0196(6) .0553(9) -.0020(6) .0268(7) .0023(6) N1 .0194(6) .0222(7) .0187(6) .0010(5) .0038(5) .0001(5) N2 .0238(7) .0180(7) .0297(7) -.0022(5) .0123(6) -.0024(5) C1 .0270(9) .0579(13) .0307(10) -.0054(9) -.0038(8) .0021(9) C2 .0253(9) .0364(10) .0343(9) -.0033(8) .0111(7) .0014(8) C3 .0286(9) .0313(10) .0470(11) -.0068(8) .0114(8) -.0085(8) C4 .0197(7) .0222(8) .0213(8) .0000(6) .0076(6) .0020(6) C5 .0261(8) .0258(8) .0283(9) .0048(7) .0090(7) .0034(7) C6 .0379(10) .0245(9) .0361(10) .0100(7) .0134(8) .0016(7) C7 .0462(11) .0275(9) .0314(10) .0016(8) .0123(8) -.0075(7) C8 .0406(10) .0283(9) .0235(8) -.0005(8) .0023(7) -.0027(7) C9 .0266(8) .0230(8) .0206(8) -.0001(6) .0052(6) .0014(6) C10 .0331(9) .0354(10) .0303(9) .0145(8) .0047(7) .0051(8) C11 .0330(11) .0637(15) .0459(12) .0202(10) .0018(9) .0019(11) C12 .0659(15) .0440(12) .0427(12) .0208(11) .0122(11) .0166(10) C13 .0292(9) .0241(8) .0196(8) .0014(7) .0001(6) .0004(6) C14 .0359(10) .0306(9) .0295(9) .0011(8) .0066(7) .0074(8) C15 .0316(10) .0395(11) .0381(10) .0058(8) .0110(8) .0037(8) C16 .0551(14) .0354(11) .0879(19) -.0060(10) .0465(14) .0065(12) C17 .0257(10) .0609(15) .0756(17) -.0082(10) .0131(10) -.0282(13) C18 .0394(11) .0349(11) .0691(15) -.0018(9) .0341(11) -.0117(10) C19 .0196(8) .0192(8) .0319(9) .0011(6) .0105(7) -.0025(7) C20 .0245(8) .0289(9) .0330(9) .0039(7) .0089(7) -.0052(7) C21 .0258(9) .0363(10) .0450(11) -.0010(8) .0056(8) -.0168(9) C22 .0270(9) .0230(9) .0674(14) -.0050(7) .0152(9) -.0131(9) C23 .0298(9) .0212(8) .0550(12) .0009(7) .0197(9) .0039(8) C24 .0220(8) .0242(8) .0375(10) .0015(6) .0122(7) .0015(7) C25 .0397(10) .0400(11) .0277(9) .0088(9) .0059(8) -.0021(8) C26 .0443(13) .0660(16) .0563(15) .0173(11) .0003(11) .0095(12) C27 .102(2) .0679(18) .0389(13) .0253(16) .0280(14) .0030(12) C28 .0393(11) .0349(10) .0340(10) .0009(8) .0081(8) .0068(8) C29 .0628(14) .0402(12) .0441(12) .0127(10) .0207(11) .0109(9) C30 .0478(14) .094(2) .0480(14) .0208(14) .0016(11) .0118(14) C31 .0691(16) .0385(12) .0570(15) .0028(11) .0239(12) .0104(11) C32 .0551(13) .0269(10) .0693(16) .0039(9) .0281(12) .0132(10) C33 .0427(11) .0275(10) .0629(14) -.0056(9) .0238(10) -.0014(9) C34 .0606(15) .0333(12) .0675(16) -.0038(10) .0241(12) -.0085(11) 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 Si1 N1 . 1.7206(14) ? Si1 C3 . 1.8650(19) ? Si1 C2 . 1.8794(18) ? Si1 C1 . 1.8796(19) ? Si2 N2 . 1.7236(14) ? Si2 C16 . 1.869(2) ? Si2 C18 . 1.8705(19) ? Si2 C17 . 1.878(2) ? Mg1 N1 . 1.9761(14) y Mg1 N2 . 1.9789(14) y Mg1 O1 . 2.0361(13) y Mg1 C4 . 2.7988(16) ? O1 C32 . 1.447(3) ? O1 C33 . 1.455(3) ? N1 C4 . 1.432(2) ? N2 C19 . 1.429(2) ? C1 H1A . .9800 ? C1 H1B . .9800 ? C1 H1C . .9800 ? C2 H2A . .9800 ? C2 H2B . .9800 ? C2 H2C . .9800 ? C3 H3A . .9800 ? C3 H3B . .9800 ? C3 H3C . .9800 ? C4 C5 . 1.421(2) ? C4 C9 . 1.423(2) ? C5 C6 . 1.394(2) ? C5 C10 . 1.520(2) ? C6 C7 . 1.375(3) ? C6 H6 . .9500 ? C7 C8 . 1.384(3) ? C7 H7 . .9500 ? C8 C9 . 1.395(2) ? C8 H8 . .9500 ? C9 C13 . 1.521(2) ? C10 C11 . 1.532(3) ? C10 C12 . 1.536(3) ? C10 H10 . 1.0000 ? C11 H11A . .9800 ? C11 H11B . .9800 ? C11 H11C . .9800 ? C12 H12A . .9800 ? C12 H12B . .9800 ? C12 H12C . .9800 ? C13 C15 . 1.528(2) ? C13 C14 . 1.533(2) ? C13 H13 . 1.0000 ? C14 H14A . .9800 ? C14 H14B . .9800 ? C14 H14C . .9800 ? C15 H15A . .9800 ? C15 H15B . .9800 ? C15 H15C . .9800 ? C16 H16A . .9800 ? C16 H16B . .9800 ? C16 H16C . .9800 ? C17 H17A . .9800 ? C17 H17B . .9800 ? C17 H17C . .9800 ? C18 H18A . .9800 ? C18 H18B . .9800 ? C18 H18C . .9800 ? C19 C20 . 1.418(2) ? C19 C24 . 1.423(2) ? C20 C21 . 1.396(3) ? C20 C25 . 1.522(3) ? C21 C22 . 1.377(3) ? C21 H21 . .9500 ? C22 C23 . 1.376(3) ? C22 H22 . .9500 ? C23 C24 . 1.398(2) ? C23 H23 . .9500 ? C24 C28 . 1.516(3) ? C25 C27 . 1.526(3) ? C25 C26 . 1.528(3) ? C25 H25 . 1.0000 ? C26 H26A . .9800 ? C26 H26B . .9800 ? C26 H26C . .9800 ? C27 H27A . .9800 ? C27 H27B . .9800 ? C27 H27C . .9800 ? C28 C29 . 1.527(3) ? C28 C30 . 1.535(3) ? C28 H28 . 1.0000 ? C29 H29A . .9800 ? C29 H29B . .9800 ? C29 H29C . .9800 ? C30 H30A . .9800 ? C30 H30B . .9800 ? C30 H30C . .9800 ? C31 C32 . 1.497(3) ? C31 H31A . .9800 ? C31 H31B . .9800 ? C31 H31C . .9800 ? C32 H32A . .9900 ? C32 H32B . .9900 ? C33 C34 . 1.501(3) ? C33 H33A . .9900 ? C33 H33B . .9900 ? C34 H34A . .9800 ? C34 H34B . .9800 ? C34 H34C . .9800 ? _cod_database_code 2012356