#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2300053.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_2300053
_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 Fe, 2(B F2)'
_chemical_formula_sum  'C24 H48 B2 F8 Fe N24'
_chemical_formula_weight  902.33
_symmetry_cell_setting  hexagonal
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_[local]_cod_cif_authors_sg_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  10.701(2)
_cell_length_b  10.701(2)
_cell_length_c  31.900(8)
_cell_angle_alpha  90.000(5)
_cell_angle_beta  90.000(5)
_cell_angle_gamma  120.000(5)
_cell_volume  3163.5(12)
_cell_formula_units_Z  3
_cell_measurement_temperature  10.0(10)
_exptl_crystal_density_diffrn  1.421
_diffrn_ambient_temperature  10.0(10)
_refine_ls_R_factor_obs  0.0359
_refine_ls_wR_factor_obs  0.0851
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 0.0052(2) Uani d S 1 . Fe
  N4 0.04737(14) -0.12355(14) 0.03562(4) 0.0063(3) Uani d . 1 . N
  C1 -0.0194(2) -0.2659(2) 0.03935(5) 0.0069(3) Uani d . 1 . C
  H1 -0.104(2) -0.336(2) 0.0255(6) 0.008(4) Uiso d . 1 . H
  N3 0.16515(15) -0.07062(15) 0.06153(4) 0.0084(3) Uani d . 1 . N
  N2 0.16943(15) -0.17690(15) 0.07978(4) 0.0086(3) Uani d . 1 . N
  N1 0.05403(14) -0.29931(14) 0.06613(4) 0.0068(3) Uani d . 1 . N
  C4 -0.1091(2) -0.4528(2) 0.14330(5) 0.0127(4) Uani d . 1 . C
  H6 -0.121(2) -0.480(2) 0.1736(7) 0.019(5) Uiso d . 1 . H
  H7 -0.205(2) -0.524(2) 0.1291(6) 0.017(5) Uiso d . 1 . H
  H8 -0.095(3) -0.354(3) 0.1394(7) 0.024(6) Uiso d . 1 . H
  C2 0.0314(2) -0.4425(2) 0.07803(5) 0.0085(3) Uani d . 1 . C
  H2 -0.059(2) -0.518(2) 0.0634(5) 0.008(5) Uiso d . 1 . H
  H3 0.115(2) -0.450(2) 0.0672(5) 0.007(4) Uiso d . 1 . H
  C3 0.0158(2) -0.4658(2) 0.12530(5) 0.0099(3) Uani d . 1 . C
  H5 0.004(2) -0.559(2) 0.1295(6) 0.012(5) Uiso d . 1 . H
  H4 0.104(2) -0.399(2) 0.1389(6) 0.006(4) Uiso d . 1 . H
  F2 -0.03774(11) -0.13765(10) 0.33170(3) 0.0114(2) Uani d . 1 . F
  F1 0.0000 0.0000 0.27326(5) 0.0116(4) Uani d S 1 . F
  B 0.0000 0.0000 0.31716(9) 0.0075(6) 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 0.0049(2) 0.0049(2) 0.0058(3) 0.00247(10) 0.000 0.000
  N4 0.0046(6) 0.0076(7) 0.0059(6) 0.0024(6) 0.0004(5) -0.0005(5)
  C1 0.0070(8) 0.0073(8) 0.0064(7) 0.0034(7) 0.0010(6) -0.0005(6)
  N3 0.0078(7) 0.0095(7) 0.0090(6) 0.0052(6) -0.0015(5) 0.0000(5)
  N2 0.0080(7) 0.0064(7) 0.0106(6) 0.0029(6) -0.0006(5) 0.0001(5)
  N1 0.0071(7) 0.0063(7) 0.0070(6) 0.0034(6) 0.0011(5) 0.0001(5)
  C4 0.0139(9) 0.0131(9) 0.0103(8) 0.0062(7) 0.0025(6) 0.0012(6)
  C2 0.0091(8) 0.0070(8) 0.0101(7) 0.0045(7) -0.0002(6) 0.0007(6)
  C3 0.0121(8) 0.0093(8) 0.0085(7) 0.0055(7) 0.0009(6) 0.0027(6)
  F2 0.0136(5) 0.0078(5) 0.0128(5) 0.0054(4) -0.0018(4) 0.0014(4)
  F1 0.0139(5) 0.0139(5) 0.0070(7) 0.0069(3) 0.000 0.000
  B 0.0071(9) 0.0071(9) 0.0083(13) 0.0035(5) 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 1.9915(13) ?
  Fe1 N4 11 1.9915(13) ?
  Fe1 N4 12 1.9915(13) ?
  Fe1 N4 . 1.9915(13) ?
  Fe1 N4 3 1.9915(13) ?
  Fe1 N4 10 1.9915(13) ?
  N4 C1 . 1.325(2) ?
  N4 N3 . 1.371(2) ?
  C1 N1 . 1.326(2) ?
  C1 H1 . 0.95(2) ?
  N3 N2 . 1.299(2) ?
  N2 N1 . 1.346(2) ?
  N1 C2 . 1.476(2) ?
  C4 C3 . 1.524(2) ?
  C4 H6 . 1.00(2) ?
  C4 H7 . 1.03(2) ?
  C4 H8 . 1.00(2) ?
  C2 C3 . 1.524(2) ?
  C2 H2 . 1.02(2) ?
  C2 H3 . 0.99(2) ?
  C3 H5 . 0.94(2) ?
  C3 H4 . 0.96(2) ?
  F2 B . 1.3975(14) ?
  F1 B . 1.400(3) ?
  B F2 2 1.3975(14) ?
  B F2 3 1.3975(14) ?