#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2300052.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_2300052
_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  10.881(2)
_cell_length_b  10.881(2)
_cell_length_c  31.480(8)
_cell_angle_alpha  90.000(5)
_cell_angle_beta  90.000(5)
_cell_angle_gamma  120.000(5)
_cell_volume  3227.8(12)
_cell_formula_units_Z  3
_cell_measurement_temperature  10.0(10)
_exptl_crystal_density_diffrn  1.393
_diffrn_ambient_temperature  10.0(10)
_refine_ls_R_factor_obs  0.0323
_refine_ls_wR_factor_obs  0.0722
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 0.0053(2) Uani d S 1 . Fe
  N4 0.04711(13) -0.13647(13) 0.03938(3) 0.0069(3) Uani d . 1 . N
  C1 -0.0186(2) -0.2766(2) 0.04160(4) 0.0069(3) Uani d . 1 . C
  H1 -0.0992(18) -0.3415(18) 0.0277(5) 0.006(4) Uiso d . 1 . H
  N3 0.16026(14) -0.08745(14) 0.06660(4) 0.0084(3) Uani d . 1 . N
  N2 0.16291(14) -0.19392(14) 0.08426(4) 0.0087(3) Uani d . 1 . N
  N1 0.05097(13) -0.31330(13) 0.06879(4) 0.0065(3) Uani d . 1 . N
  C4 -0.1209(2) -0.4652(2) 0.14404(5) 0.0130(4) Uani d . 1 . C
  H6 -0.139(2) -0.492(2) 0.1744(6) 0.022(5) Uiso d . 1 . H
  H7 -0.209(2) -0.525(2) 0.1277(5) 0.018(5) Uiso d . 1 . H
  H8 -0.0990(19) -0.363(2) 0.1405(5) 0.017(5) Uiso d . 1 . H
  C2 0.0266(2) -0.4550(2) 0.08031(5) 0.0084(3) Uani d . 1 . C
  H2 -0.0585(18) -0.5226(17) 0.0644(5) 0.002(4) Uiso d . 1 . H
  H3 0.109(2) -0.4624(19) 0.0699(5) 0.012(4) Uiso d . 1 . H
  C3 0.0015(2) -0.4821(2) 0.12776(5) 0.0098(3) Uani d . 1 . C
  H5 -0.0158(19) -0.576(2) 0.1319(5) 0.014(5) Uiso d . 1 . H
  H4 0.0869(18) -0.4177(18) 0.1430(5) 0.004(4) Uiso d . 1 . H
  F2 -0.04656(10) -0.13762(10) 0.33474(2) 0.0120(2) Uani d . 1 . F
  F1 0.0000 0.0000 0.27571(4) 0.0128(4) Uani d S 1 . F
  B 0.0000 0.0000 0.32016(8) 0.0071(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 0.0054(2) 0.0054(2) 0.0053(2) 0.00268(10) 0.000 0.000
  N4 0.0057(7) 0.0077(7) 0.0070(6) 0.0030(6) -0.0001(5) -0.0007(5)
  C1 0.0059(8) 0.0085(8) 0.0067(6) 0.0039(7) 0.0002(6) -0.0001(6)
  N3 0.0079(7) 0.0095(7) 0.0085(6) 0.0049(6) -0.0015(5) 0.0002(5)
  N2 0.0081(7) 0.0064(7) 0.0102(6) 0.0026(6) -0.0003(5) -0.0003(5)
  N1 0.0069(7) 0.0061(7) 0.0067(6) 0.0033(6) -0.0003(5) -0.0006(5)
  C4 0.0143(9) 0.0126(9) 0.0105(7) 0.0057(8) 0.0011(6) 0.0008(6)
  C2 0.0100(8) 0.0057(8) 0.0105(7) 0.0045(7) -0.0002(6) 0.0008(6)
  C3 0.0117(9) 0.0080(9) 0.0100(7) 0.0051(7) -0.0007(6) 0.0019(6)
  F2 0.0153(5) 0.0078(5) 0.0130(4) 0.0057(4) -0.0020(4) 0.0015(4)
  F1 0.0154(6) 0.0154(6) 0.0077(7) 0.0077(3) 0.000 0.000
  B 0.0075(10) 0.0075(10) 0.0062(12) 0.0037(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 2.1831(12) ?
  Fe1 N4 11 2.1831(12) ?
  Fe1 N4 3 2.1831(12) ?
  Fe1 N4 . 2.1831(12) ?
  Fe1 N4 10 2.1831(12) ?
  Fe1 N4 12 2.1831(12) ?
  N4 C1 . 1.323(2) ?
  N4 N3 . 1.370(2) ?
  C1 N1 . 1.329(2) ?
  C1 H1 . 0.92(2) ?
  N3 N2 . 1.298(2) ?
  N2 N1 . 1.351(2) ?
  N1 C2 . 1.473(2) ?
  C4 C3 . 1.521(2) ?
  C4 H6 . 0.99(2) ?
  C4 H7 . 0.99(2) ?
  C4 H8 . 1.02(2) ?
  C2 C3 . 1.521(2) ?
  C2 H2 . 0.98(2) ?
  C2 H3 . 0.99(2) ?
  C3 H5 . 0.95(2) ?
  C3 H4 . 0.97(2) ?
  F2 B . 1.3969(13) ?
  F1 B . 1.399(3) ?
  B F2 2 1.3969(13) ?
  B F2 3 1.3969(13) ?
_cod_database_code 2300052