#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2300055.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_2300055
_journal_name_full  'Journal of Applied Crystallography'
_journal_year  2004
_journal_volume  37
_journal_page_first  589
_journal_page_last  595
_chemical_formula_moiety  'C24 H48  N24 Fe0.46 Zn0.54, 2(B F2)'
_chemical_formula_sum  'C24 H48 B2 F8 Fe0.46 N24 Zn0.54'
_chemical_formula_weight  907.47
_symmetry_cell_setting  hexagonal
_symmetry_space_group_name_H-M  'R -3'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-y, x-y, z'
  '-x+y, -x, z'
  'x+2/3, y+1/3, z+1/3'
  '-y+2/3, x-y+1/3, z+1/3'
  '-x+y+2/3, -x+1/3, z+1/3'
  'x+1/3, y+2/3, z+2/3'
  '-y+1/3, x-y+2/3, z+2/3'
  '-x+y+1/3, -x+2/3, z+2/3'
  '-x, -y, -z'
  'y, -x+y, -z'
  'x-y, x, -z'
  '-x+2/3, -y+1/3, -z+1/3'
  'y+2/3, -x+y+1/3, -z+1/3'
  'x-y+2/3, x+1/3, -z+1/3'
  '-x+1/3, -y+2/3, -z+2/3'
  'y+1/3, -x+y+2/3, -z+2/3'
  'x-y+1/3, x+2/3, -z+2/3'
_cell_length_a  10.7719(6)
_cell_length_b  10.7719(6)
_cell_length_c  31.763(3)
_cell_angle_alpha  90.000(5)
_cell_angle_beta  90.000(5)
_cell_angle_gamma  120.000(5)
_cell_volume  3191.8(4)
_cell_formula_units_Z  3
_cell_measurement_temperature  10.0(10)
_exptl_crystal_density_diffrn  1.416
_diffrn_ambient_temperature  10.0(10)
_refine_ls_R_factor_obs  0.0266
_refine_ls_wR_factor_obs  0.0694
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
  Fe1 0.0000 0.0000 0.0000 0.00389(12) Uani d SP 0.46 . Fe
  Zn1 0.0000 0.0000 0.0000 0.00389(12) Uani d SP 0.54 . Zn
  N4 0.04743(11) -0.12938(12) 0.03725(3) 0.0084(2) Uani d . 1 . N
  C1 -0.01872(13) -0.27080(14) 0.04016(4) 0.0083(3) Uani d . 1 . C
  H1 -0.0985(19) -0.3355(18) 0.0264(5) 0.011(4) Uiso d . 1 . H
  N3 0.16227(12) -0.07833(12) 0.06396(3) 0.0108(2) Uani d . 1 . N
  N2 0.16574(12) -0.18443(12) 0.08212(4) 0.0115(2) Uani d . 1 . N
  N1 0.05210(11) -0.30596(11) 0.06742(3) 0.0084(2) Uani d . 1 . N
  C4 -0.1153(2) -0.4589(2) 0.14362(4) 0.0137(3) Uani d . 1 . C
  H6 -0.1270(19) -0.483(2) 0.1738(6) 0.018(4) Uiso d . 1 . H
  H7 -0.206(2) -0.525(2) 0.1289(6) 0.024(5) Uiso d . 1 . H
  H8 -0.0983(18) -0.3618(19) 0.1401(5) 0.015(4) Uiso d . 1 . H
  C2 0.02879(14) -0.44852(14) 0.07912(4) 0.0103(3) Uani d . 1 . C
  H2 -0.0556(19) -0.5191(18) 0.0643(5) 0.013(4) Uiso d . 1 . H
  H3 0.1101(18) -0.4543(17) 0.0689(5) 0.009(4) Uiso d . 1 . H
  C3 0.00890(15) -0.4737(2) 0.12641(4) 0.0118(3) Uani d . 1 . C
  H5 -0.0058(18) -0.5686(19) 0.1305(5) 0.013(4) Uiso d . 1 . H
  H4 0.0960(18) -0.4089(18) 0.1406(5) 0.010(4) Uiso d . 1 . H
  F2 -0.04224(9) -0.13801(8) 0.33332(2) 0.0118(2) Uani d . 1 . F
  F1 0.0000 0.0000 0.27475(4) 0.0129(3) Uani d S 1 . F
  B 0.0000 0.0000 0.31871(8) 0.0071(5) Uani d S 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 0.00328(15) 0.00328(15) 0.0051(2) 0.00164(7) 0.000 0.000
  Zn1 0.00328(15) 0.00328(15) 0.0051(2) 0.00164(7) 0.000 0.000
  N4 0.0048(5) 0.0096(5) 0.0087(5) 0.0020(4) 0.0005(4) -0.0032(4)
  C1 0.0058(6) 0.0100(6) 0.0078(6) 0.0030(5) 0.0005(4) -0.0021(5)
  N3 0.0069(5) 0.0132(6) 0.0117(5) 0.0045(5) -0.0019(4) -0.0037(4)
  N2 0.0074(5) 0.0116(6) 0.0138(5) 0.0034(4) -0.0020(4) -0.0044(4)
  N1 0.0055(5) 0.0098(5) 0.0090(5) 0.0032(4) -0.0005(4) -0.0031(4)
  C4 0.0146(7) 0.0150(7) 0.0121(6) 0.0078(6) 0.0015(5) -0.0005(5)
  C2 0.0105(6) 0.0099(6) 0.0120(6) 0.0062(5) -0.0010(5) -0.0019(5)
  C3 0.0126(7) 0.0136(7) 0.0112(6) 0.0081(6) -0.0020(5) -0.0009(5)
  F2 0.0133(4) 0.0064(4) 0.0150(4) 0.0043(3) -0.0019(3) 0.0016(3)
  F1 0.0151(4) 0.0151(4) 0.0084(6) 0.0076(2) 0.000 0.000
  B 0.0062(7) 0.0062(7) 0.0089(11) 0.0031(3) 0.000 0.000
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 N4 2 2.0774(11) ?
  Fe1 N4 11 2.0774(11) ?
  Fe1 N4 . 2.0774(11) ?
  Fe1 N4 3 2.0774(11) ?
  Fe1 N4 10 2.0774(11) ?
  Fe1 N4 12 2.0774(11) ?
  Zn1 N4 2 2.0774(11) ?
  Zn1 N4 11 2.0774(11) ?
  Zn1 N4 . 2.0774(11) ?
  Zn1 N4 3 2.0774(11) ?
  Zn1 N4 10 2.0774(11) ?
  Zn1 N4 12 2.0774(11) ?
  N4 C1 . 1.323(2) ?
  N4 N3 . 1.3682(15) ?
  C1 N1 . 1.328(2) ?
  C1 H1 . 0.90(2) ?
  N3 N2 . 1.297(2) ?
  N2 N1 . 1.3519(15) ?
  N1 C2 . 1.474(2) ?
  C4 C3 . 1.526(2) ?
  C4 H6 . 0.99(2) ?
  C4 H7 . 0.99(2) ?
  C4 H8 . 0.97(2) ?
  C2 C3 . 1.522(2) ?
  C2 H2 . 0.97(2) ?
  C2 H3 . 0.97(2) ?
  C3 H5 . 0.96(2) ?
  C3 H4 . 0.96(2) ?
  F2 B . 1.3986(11) ?
  F1 B . 1.396(3) ?
  B F2 3 1.3986(11) ?
  B F2 2 1.3986(11) ?