#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2012472.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_2012472
_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 H27 B3 Fe3 O3'
_chemical_formula_sum  'C30 H27 B3 Fe3 O3'
_chemical_formula_weight  635.50
_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  17.643(4)
_cell_length_b  14.466(2)
_cell_length_c  10.481(3)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  2675.1(10)
_cell_formula_units_Z  4
_cell_measurement_temperature  294(2)
_exptl_crystal_density_diffrn  1.578
_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  .62556(3)  .22475(4)  .04664(14) Uani d S 1 . . Fe
  Fe2  .31561(3)  .87625(2)  .70081(4)  .04884(12) Uani d . 1 . . Fe
  O1  .43246(12)  .85014(11)  .38356(16)  .0522(5) Uani d . 1 . . O
  O2  .5000  .94453(16)  .5308(2)  .0543(6) Uani d S 1 . . O
  C11  .5000  .7655(2)  .2056(4)  .0466(7) Uani d S 1 . . C
  C12  .43500(19)  .72641(17)  .1434(2)  .0510(6) Uani d . 1 . . C
  H12  .3846  .7392  .1627  .061 Uiso calc R 1 . . H
  C13  .46072(19)  .66485(18)  .0476(3)  .0568(7) Uani d . 1 . . C
  H13  .4300  .6302  -.0064  .068 Uiso calc R 1 . . H
  C21  .5000  .5972(4)  .4140(5)  .095(2) Uani d S 1 . . C
  H21  .5000  .6410  .4788  .114 Uiso calc SR 1 . . H
  C22  .4349(3)  .5573(2)  .3550(4)  .0862(12) Uani d . 1 . . C
  H22  .3846  .5703  .3745  .103 Uiso calc R 1 . . H
  C23  .4605(2)  .4950(2)  .2626(4)  .0816(11) Uani d . 1 . . C
  H23  .4298  .4594  .2098  .098 Uiso calc R 1 . . H
  C31  .35702(17)  .94457(15)  .5447(2)  .0474(6) Uani d . 1 . . C
  C32  .28235(18)  .91025(18)  .5211(3)  .0538(7) Uani d . 1 . . C
  H32  .2692  .8689  .4569  .065 Uiso calc R 1 . . H
  C33  .2320(2)  .94873(17)  .6103(3)  .0596(7) Uani d . 1 . . C
  H33  .1803  .9371  .6150  .072 Uiso calc R 1 . . H
  C34  .27323(18) 1.00808(16)  .6917(3)  .0569(6) Uani d . 1 . . C
  H34  .2536 1.0426  .7589  .068 Uiso calc R 1 . . H
  C35  .34956(17) 1.00545(17)  .6525(3)  .0515(6) Uani d . 1 . . C
  H35  .3890 1.0380  .6904  .062 Uiso calc R 1 . . H
  C41  .3828(3)  .7675(3)  .7413(5)  .1073(17) Uani d . 1 . . C
  H41  .4250  .7497  .6941  .129 Uiso calc R 1 . . H
  C42  .3074(3)  .7375(2)  .7224(5)  .1077(18) Uani d . 1 . . C
  H42  .2906  .6964  .6603  .129 Uiso calc R 1 . . H
  C43  .2631(3)  .7811(2)  .8138(4)  .0838(12) Uani d . 1 . . C
  H43  .2110  .7745  .8237  .101 Uiso calc R 1 . . H
  C44  .3095(3)  .8357(3)  .8872(4)  .0772(10) Uani d . 1 . . C
  H44  .2936  .8717  .9556  .093 Uiso calc R 1 . . H
  C45  .3820(3)  .8292(3)  .8450(4)  .0883(13) Uani d . 1 . . C
  H45  .4237  .8600  .8786  .106 Uiso calc R 1 . . H
  B1  .5000  .8241(2)  .3287(3)  .0452(9) Uani d S 1 . . B
  B2  .4315(2)  .91197(17)  .4859(3)  .0478(6) 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  .0681(3)  .0383(2)  .0335(3)  .000  .000  .00439(19)
  Fe2  .0734(3)  .03550(15)  .0377(2)  -.00034(14)  -.0021(2)  .00294(15)
  O1  .0706(13)  .0501(8)  .0358(9)  .0021(8)  -.0031(8)  -.0061(7)
  O2  .0697(18)  .0495(13)  .0437(14)  .000  .000  -.0085(10)
  C11  .069(2)  .0380(13)  .0326(17)  .000  .000  .0010(15)
  C12  .0664(17)  .0484(11)  .0383(12)  .0047(11)  -.0040(12)  .0011(10)
  C13  .0852(19)  .0524(12)  .0328(12)  -.0066(13)  -.0116(14)  -.0018(11)
  C21  .182(8)  .067(3)  .037(2)  .000  .000  .013(2)
  C22  .103(3)  .079(2)  .077(2)  .0036(19)  .024(2)  .039(2)
  C23  .110(3)  .0485(14)  .086(3)  -.0124(16)  -.004(2)  .0162(16)
  C31  .0707(16)  .0368(11)  .0346(11)  .0004(10)  -.0024(12)  -.0002(9)
  C32  .077(2)  .0440(12)  .0404(13)  -.0013(13)  -.0083(12)  -.0003(10)
  C33  .0661(18)  .0539(14)  .0589(16)  -.0007(13)  .0012(15)  .0064(12)
  C34  .0830(19)  .0425(10)  .0453(13)  .0109(12)  .0050(15)  -.0028(11)
  C35  .079(2)  .0356(11)  .0399(12)  -.0045(10)  -.0012(13)  -.0019(10)
  C41  .145(4)  .071(2)  .106(3)  .046(3)  .024(3)  .036(3)
  C42  .213(5)  .0360(13)  .074(3)  -.014(2)  -.020(4)  .0096(18)
  C43  .109(3)  .0672(19)  .076(2)  -.019(2)  -.002(2)  .0299(19)
  C44  .110(3)  .074(2)  .0475(18)  -.010(2)  -.0045(18)  .0172(16)
  C45  .100(3)  .077(2)  .088(3)  -.006(2)  -.030(2)  .038(2)
  B1  .071(3)  .0354(15)  .0291(15)  .000  .000  .0023(13)
  B2  .072(2)  .0374(11)  .0341(12)  .0015(12)  -.0036(12)  .0028(9)
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 . 2.025(5) ?
  Fe1 C11 . 2.035(3) ?
  Fe1 C22 4_655 2.039(3) ?
  Fe1 C22 . 2.039(3) ?
  Fe1 C12 4_655 2.042(3) ?
  Fe1 C12 . 2.042(3) ?
  Fe1 C23 4_655 2.052(3) ?
  Fe1 C23 . 2.052(3) ?
  Fe1 C13 4_655 2.062(3) ?
  Fe1 C13 . 2.062(3) ?
  Fe2 C41 . 2.016(4) ?
  Fe2 C42 . 2.025(3) ?
  Fe2 C35 . 2.027(3) ?
  Fe2 C45 . 2.030(4) ?
  Fe2 C32 . 2.033(3) ?
  Fe2 C43 . 2.039(3) ?
  Fe2 C44 . 2.042(4) ?
  Fe2 C33 . 2.043(3) ?
  Fe2 C31 . 2.046(3) ?
  Fe2 C34 . 2.051(2) ?
  O1 B1 . 1.376(3) ?
  O1 B2 . 1.397(3) ?
  O2 B2 4_655 1.380(3) ?
  O2 B2 . 1.380(3) ?
  C11 C12 . 1.435(4) ?
  C11 C12 4_655 1.435(4) ?
  C11 B1 . 1.544(5) ?
  C12 C13 . 1.417(4) ?
  C12 H12 .  .9300 ?
  C13 C13 4_655 1.386(7) ?
  C13 H13 .  .9300 ?
  C21 C22 4_655 1.426(6) ?
  C21 C22 . 1.426(6) ?
  C21 H21 .  .9300 ?
  C22 C23 . 1.398(6) ?
  C22 H22 .  .9300 ?
  C23 C23 4_655 1.394(8) ?
  C23 H23 .  .9300 ?
  C31 C32 . 1.429(4) ?
  C31 C35 . 1.439(4) ?
  C31 B2 . 1.526(4) ?
  C32 C33 . 1.404(4) ?
  C32 H32 .  .9300 ?
  C33 C34 . 1.412(4) ?
  C33 H33 .  .9300 ?
  C34 C35 . 1.409(4) ?
  C34 H34 .  .9300 ?
  C35 H35 .  .9300 ?
  C41 C45 . 1.406(7) ?
  C41 C42 . 1.413(7) ?
  C41 H41 .  .9300 ?
  C42 C43 . 1.389(6) ?
  C42 H42 .  .9300 ?
  C43 C44 . 1.373(6) ?
  C43 H43 .  .9300 ?
  C44 C45 . 1.357(6) ?
  C44 H44 .  .9300 ?
  C45 H45 .  .9300 ?
  B1 O1 4_655 1.376(3) ?
_cod_database_code 2012472