data_2012473 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2002 _journal_volume 58 _journal_page_first m129 _journal_page_last m132 _publ_section_title ; Isomorphism and phase transition in triferrocenylboroxine and triferrocenylborazine ; loop_ _publ_author_name 'Bats, Jan W.' 'Ma, Kuangbiao' 'Wagner, Matthias' _chemical_formula_moiety 'C30 H30 B3 Fe3 N3' _chemical_formula_sum 'C30 H30 B3 Fe3 N3' _chemical_formula_weight 632.55 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'C m c 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' 'x, -y, z+1/2' '-x, y, z' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z+1/2' 'x+1/2, -y+1/2, z+1/2' '-x+1/2, y+1/2, z' _cell_length_a 17.895(3) _cell_length_b 14.792(3) _cell_length_c 10.4806(18) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2774.3(9) _cell_formula_units_Z 4 _cell_measurement_temperature 294(2) _exptl_crystal_density_diffrn 1.514 _diffrn_ambient_temperature 294(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 Fe1 .5000 .37819(6) .78174(8) .0575(3) Uani d S 1 . . Fe Fe2 .69025(4) .12322(4) .29459(6) .0618(2) Uani d . 1 . . Fe N1 .5678(3) .1503(3) .6181(3) .0586(12) Uani d . 1 . . N H1 .6093 .1694 .6496 .070 Uiso calc R 1 . . H N2 .5000 .0612(4) .4627(5) .0649(18) Uani d S 1 . . N H2 .5000 .0229 .4009 .078 Uiso calc SR 1 . . H C11 .5000 .2408(4) .7979(8) .0577(18) Uani d S 1 . . C C12 .5640(4) .2785(3) .8615(5) .0615(16) Uani d . 1 . . C H12 .6137 .2662 .8421 .074 Uiso calc R 1 . . H C13 .5387(3) .3375(4) .9584(5) .0670(18) Uani d . 1 . . C H13 .5690 .3708 1.0131 .080 Uiso calc R 1 . . H C21 .5000 .4090(7) .5936(9) .095(4) Uani d S 1 . . C H21 .5000 .3674 .5270 .114 Uiso calc SR 1 . . H C22 .5639(5) .4451(5) .6515(7) .090(2) Uani d . 1 . . C H22 .6133 .4316 .6315 .108 Uiso calc R 1 . . H C23 .5389(4) .5059(5) .7460(7) .092(3) Uani d . 1 . . C H23 .5692 .5402 .7994 .110 Uiso calc R 1 . . H C31 .6454(3) .0586(3) .4502(5) .0556(14) Uani d . 1 . . C C32 .7192(4) .0905(4) .4776(5) .0635(16) Uani d . 1 . . C H32 .7316 .1307 .5425 .076 Uiso calc R 1 . . H C33 .7706(4) .0509(4) .3896(5) .0692(16) Uani d . 1 . . C H33 .8219 .0612 .3867 .083 Uiso calc R 1 . . H C34 .7302(3) -.0060(3) .3088(7) .0644(14) Uani d . 1 . . C H34 .7500 -.0410 .2432 .077 Uiso calc R 1 . . H C35 .6536(3) -.0014(3) .3442(5) .0617(16) Uani d . 1 . . C H35 .6149 -.0326 .3046 .074 Uiso calc R 1 . . H C41 .6266(8) .2336(7) .2545(11) .142(5) Uani d . 1 . . C H41 .5867 .2554 .3024 .171 Uiso calc R 1 . . H C42 .7035(8) .2571(5) .2690(9) .131(4) Uani d . 1 . . C H42 .7236 .2964 .3293 .157 Uiso calc R 1 . . H C43 .7425(5) .2101(6) .1763(8) .101(3) Uani d . 1 . . C H43 .7938 .2126 .1624 .121 Uiso calc R 1 . . H C44 .6925(7) .1592(6) .1083(7) .100(3) Uani d . 1 . . C H44 .7044 .1216 .0403 .120 Uiso calc R 1 . . H C45 .6227(6) .1723(7) .1557(11) .118(3) Uani d . 1 . . C H45 .5794 .1445 .1263 .141 Uiso calc R 1 . . H B1 .5000 .1796(5) .6759(7) .053(2) Uani d S 1 . . B B2 .5708(4) .0903(4) .5098(5) .0587(17) Uani d . 1 . . B 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 Fe1 .0924(8) .0447(5) .0355(5) .000 .000 .0051(5) Fe2 .0989(6) .0442(3) .0421(3) -.0014(3) -.0003(6) .0043(4) N1 .082(4) .050(2) .045(2) -.003(2) -.006(2) -.0080(18) N2 .092(6) .060(4) .042(3) .000 .000 -.011(3) C11 .096(6) .042(3) .035(4) .000 .000 .005(4) C12 .093(5) .048(3) .044(3) .012(3) -.001(3) .001(2) C13 .104(5) .058(3) .039(3) -.003(3) -.012(3) -.004(3) C21 .172(13) .074(6) .039(5) .000 .000 .018(5) C22 .108(7) .086(5) .077(4) .000(4) .021(4) .042(4) C23 .135(7) .057(4) .083(5) -.016(3) -.002(3) .017(4) C31 .085(4) .043(3) .040(3) .000(3) -.006(3) .003(2) C32 .095(5) .052(3) .044(3) -.004(3) -.003(3) .000(3) C33 .080(5) .068(4) .059(3) -.002(3) .000(3) .001(3) C34 .086(4) .055(3) .053(3) .002(3) .009(4) -.005(3) C35 .093(5) .041(3) .052(3) -.010(3) -.011(3) -.006(2) C41 .235(13) .093(7) .098(8) .088(8) .035(8) .042(6) C42 .272(13) .042(4) .079(7) -.024(6) -.010(9) .006(4) C43 .144(8) .084(5) .075(5) -.022(5) .004(5) .036(4) C44 .169(10) .082(5) .048(4) -.022(6) -.018(5) .019(4) C45 .123(9) .124(8) .106(7) .018(7) -.028(6) .062(7) B1 .085(7) .040(4) .035(4) .000 .000 .003(3) B2 .087(5) .047(3) .042(3) -.007(4) -.006(3) .006(3) 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 Fe1 C21 . 2.024(9) ? Fe1 C22 4_655 2.038(6) ? Fe1 C22 . 2.038(6) ? Fe1 C11 . 2.039(6) ? Fe1 C12 . 2.046(5) ? Fe1 C12 4_655 2.046(5) ? Fe1 C23 4_655 2.048(7) ? Fe1 C23 . 2.048(7) ? Fe1 C13 . 2.067(5) ? Fe1 C13 4_655 2.067(5) ? Fe2 C42 . 2.012(7) ? Fe2 C43 . 2.016(7) ? Fe2 C35 . 2.025(5) ? Fe2 C44 . 2.024(7) ? Fe2 C45 . 2.027(8) ? Fe2 C41 . 2.035(8) ? Fe2 C32 . 2.045(5) ? Fe2 C34 . 2.047(5) ? Fe2 C33 . 2.051(6) ? Fe2 C31 . 2.053(5) ? N1 B1 . 1.423(6) ? N1 B2 . 1.442(7) ? N1 H1 . .8600 ? N2 B2 . 1.427(7) ? N2 B2 4_655 1.427(7) ? N2 H2 . .8600 ? C11 C12 . 1.439(7) ? C11 C12 4_655 1.439(7) ? C11 B1 . 1.567(11) ? C12 C13 . 1.414(7) ? C12 H12 . .9300 ? C13 C13 4_655 1.385(12) ? C13 H13 . .9300 ? C21 C22 4_655 1.401(9) ? C21 C22 . 1.401(9) ? C21 H21 . .9300 ? C22 C23 . 1.412(10) ? C22 H22 . .9300 ? C23 C23 4_655 1.392(14) ? C23 H23 . .9300 ? C31 C35 . 1.429(7) ? C31 C32 . 1.431(8) ? C31 B2 . 1.547(9) ? C32 C33 . 1.429(8) ? C32 H32 . .9300 ? C33 C34 . 1.396(8) ? C33 H33 . .9300 ? C34 C35 . 1.423(7) ? C34 H34 . .9300 ? C35 H35 . .9300 ? C41 C45 . 1.377(13) ? C41 C42 . 1.429(13) ? C41 H41 . .9300 ? C42 C43 . 1.384(11) ? C42 H42 . .9300 ? C43 C44 . 1.370(11) ? C43 H43 . .9300 ? C44 C45 . 1.358(12) ? C44 H44 . .9300 ? C45 H45 . .9300 ? B1 N1 4_655 1.423(6) ?