#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2300054.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_2300054
_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
_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  10.8575(5)
_cell_length_b  10.8575(5)
_cell_length_c  31.560(3)
_cell_angle_alpha  90.000(5)
_cell_angle_beta  90.000(5)
_cell_angle_gamma  120.000(5)
_cell_volume  3222.0(4)
_cell_formula_units_Z  3
_cell_measurement_temperature  10.0(10)
_exptl_crystal_density_diffrn  1.403
_diffrn_ambient_temperature  10.0(10)
_refine_ls_R_factor_obs  0.0269
_refine_ls_wR_factor_obs  0.0716
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 0.00420(13) Uani d SP 0.46 . Fe
  Zn1 0.0000 0.0000 0.0000 0.00420(13) Uani d SP 0.54 . Zn
  N4 0.04733(11) -0.13580(12) 0.03912(3) 0.0064(2) Uani d . 1 . N
  C1 -0.01807(14) -0.27608(14) 0.04125(4) 0.0069(3) Uani d . 1 . C
  H1 -0.0939(19) -0.3387(18) 0.0269(5) 0.010(4) Uiso d . 1 . H
  N3 0.15982(12) -0.08657(12) 0.06643(3) 0.0078(2) Uani d . 1 . N
  N2 0.16259(12) -0.19269(12) 0.08427(4) 0.0080(2) Uani d . 1 . N
  N1 0.05095(12) -0.31233(11) 0.06871(3) 0.0061(2) Uani d . 1 . N
  C4 -0.12076(15) -0.46450(15) 0.14387(4) 0.0115(3) Uani d . 1 . C
  H6 -0.1372(19) -0.4909(19) 0.1744(6) 0.015(4) Uiso d . 1 . H
  H7 -0.209(2) -0.528(2) 0.1281(6) 0.017(4) Uiso d . 1 . H
  H8 -0.1011(19) -0.366(2) 0.1404(6) 0.016(4) Uiso d . 1 . H
  C2 0.02658(15) -0.45451(14) 0.08022(4) 0.0081(3) Uani d . 1 . C
  H2 -0.0551(19) -0.5227(18) 0.0640(5) 0.012(4) Uiso d . 1 . H
  H3 0.1071(18) -0.4603(17) 0.0702(5) 0.006(4) Uiso d . 1 . H
  C3 0.00216(15) -0.48146(14) 0.12766(4) 0.0092(3) Uani d . 1 . C
  H5 -0.0145(18) -0.577(2) 0.1320(5) 0.015(4) Uiso d . 1 . H
  H4 0.0895(19) -0.4172(18) 0.1435(5) 0.010(4) Uiso d . 1 . H
  F2 -0.04693(9) -0.13781(8) 0.33484(2) 0.0124(2) Uani d . 1 . F
  F1 0.0000 0.0000 0.27594(4) 0.0127(3) Uani d S 1 . F
  B 0.0000 0.0000 0.32018(8) 0.0068(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 0.0036(2) 0.0036(2) 0.0054(2) 0.00179(8) 0.000 0.000
  Zn1 0.0036(2) 0.0036(2) 0.0054(2) 0.00179(8) 0.000 0.000
  N4 0.0049(5) 0.0067(5) 0.0072(5) 0.0027(4) -0.0002(4) -0.0004(4)
  C1 0.0062(6) 0.0073(6) 0.0071(6) 0.0035(5) 0.0002(5) 0.0000(5)
  N3 0.0070(5) 0.0081(5) 0.0084(5) 0.0039(4) -0.0010(4) 0.0006(4)
  N2 0.0066(5) 0.0057(5) 0.0106(5) 0.0022(4) -0.0005(4) 0.0000(4)
  N1 0.0054(5) 0.0053(5) 0.0077(5) 0.0028(4) 0.0003(4) 0.0000(4)
  C4 0.0116(7) 0.0111(7) 0.0111(7) 0.0051(6) 0.0016(5) 0.0006(5)
  C2 0.0104(6) 0.0044(6) 0.0110(6) 0.0047(5) 0.0001(5) 0.0010(5)
  C3 0.0106(7) 0.0076(6) 0.0100(6) 0.0050(5) -0.0010(5) 0.0019(5)
  F2 0.0149(4) 0.0060(4) 0.0150(4) 0.0042(3) -0.0031(3) 0.0014(3)
  F1 0.0151(5) 0.0151(5) 0.0079(6) 0.0075(2) 0.000 0.000
  B 0.0062(7) 0.0062(7) 0.0081(11) 0.0031(4) 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 2.1726(11) ?
  Fe1 N4 11 2.1726(11) ?
  Fe1 N4 10 2.1726(11) ?
  Fe1 N4 3 2.1726(11) ?
  Fe1 N4 12 2.1726(11) ?
  Fe1 N4 . 2.1726(11) ?
  Zn1 N4 2 2.1726(11) ?
  Zn1 N4 11 2.1726(11) ?
  Zn1 N4 10 2.1726(11) ?
  Zn1 N4 3 2.1726(11) ?
  Zn1 N4 12 2.1726(11) ?
  Zn1 N4 . 2.1726(11) ?
  N4 C1 . 1.322(2) ?
  N4 N3 . 1.3664(15) ?
  C1 N1 . 1.328(2) ?
  C1 H1 . 0.89(2) ?
  N3 N2 . 1.296(2) ?
  N2 N1 . 1.3502(15) ?
  N1 C2 . 1.475(2) ?
  C4 C3 . 1.524(2) ?
  C4 H6 . 1.00(2) ?
  C4 H7 . 0.99(2) ?
  C4 H8 . 0.98(2) ?
  C2 C3 . 1.523(2) ?
  C2 H2 . 0.97(2) ?
  C2 H3 . 0.96(2) ?
  C3 H5 . 0.97(2) ?
  C3 H4 . 0.99(2) ?
  F2 B . 1.3965(11) ?
  F1 B . 1.396(3) ?
  B F2 3 1.3965(11) ?
  B F2 2 1.3965(11) ?
_cod_database_code 2300054