data_2008541
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_journal_page_first  886
_journal_page_last  889
_publ_section_title
;
Tris(2-pyridylmethyl)triazacyclododecane complexes of Fe^II^ and Cu^II^
;
loop_
_publ_author_name
  'Alcock, Nathaniel W.'
  'Zhang, Delong'
  'Busch, Daryle H.'
_chemical_formula_sum  'C27 H36 Cl4 Fe2 N6'
_chemical_formula_iupac  '[Fe (C27 H36 N6)] [Fe Cl4]'
_chemical_formula_weight  698.12
_symmetry_cell_setting  Cubic
_symmetry_space_group_name_H-M  'P a -3'
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  '-x, y+1/2, -z+1/2'
  'x+1/2, -y+1/2, -z'
  'z, x, y'
  'z+1/2, -x+1/2, -y'
  '-z+1/2, -x, y+1/2'
  '-z, x+1/2, -y+1/2'
  'y, z, x'
  '-y, z+1/2, -x+1/2'
  'y+1/2, -z+1/2, -x'
  '-y+1/2, -z, x+1/2'
  '-x, -y, -z'
  'x-1/2, y, -z-1/2'
  'x, -y-1/2, z-1/2'
  '-x-1/2, y-1/2, z'
  '-z, -x, -y'
  '-z-1/2, x-1/2, y'
  'z-1/2, x, -y-1/2'
  'z, -x-1/2, y-1/2'
  '-y, -z, -x'
  'y, -z-1/2, x-1/2'
  '-y-1/2, z-1/2, x'
  'y-1/2, z, -x-1/2'
_cell_length_a  18.793(2)
_cell_length_b  18.793(2)
_cell_length_c  18.793(2)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  6637.3(13)
_cell_formula_units_Z  8
_cell_measurement_temperature  200(2)
_exptl_crystal_density_diffrn  1.397
_diffrn_ambient_temperature  200(2)
_refine_ls_R_factor_obs  .063
_refine_ls_wR_factor_obs  .157
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  .63084(5)  .63084(5)  .63084(5)  .0270(5) Uani d S 1 . Fe
  Fe2  .16689(5)  .16689(5)  .16689(5)  .0337(6) Uani d S 1 . Fe
  Cl1  .09424(10)  .09424(10)  .09424(10)  .0388(8) Uani d S 1 . Cl
  Cl2  .17626(12)  .27680(10)  .11202(11)  .0553(7) Uani d . 1 . Cl
  N1  .7405(3)  .6632(3)  .5942(3)  .0312(14) Uani d . 1 . N
  N2  .6671(3)  .5365(3)  .5690(3)  .0317(14) Uani d . 1 . N
  C1  .8001(4)  .6358(4)  .6409(4)  .046(2) Uani d . 1 . C
  H1A  .8091  .5857  .6276  .056 Uiso calc PR  .687(17) 1 H
  H1B  .8436  .6631  .6290  .056 Uiso calc PR  .687(17) 1 H
  H1C  .8180  .6760  .6699  .056 Uiso calc PR  .313(17) 2 H
  H1D  .8396  .6204  .6096  .056 Uiso calc PR  .313(17) 2 H
  C2A  .7907(6)  .6387(7)  .7181(6)  .051(4) Uani d P  .687(17) 1 C
  H2AA  .7723  .6864  .7307  .062 Uiso calc PR  .687(17) 1 H
  H2AB  .8381  .6336  .7407  .062 Uiso calc PR  .687(17) 1 H
  C2B  .7819(11)  .5732(14)  .6921(12)  .038(8) Uani d PU  .313(17) 2 C
  H2BA  .7585  .5360  .6630  .046 Uiso calc PR  .313(17) 2 H
  H2BB  .8277  .5530  .7085  .046 Uiso calc PR  .313(17) 2 H
  C3  .7409(4)  .5828(4)  .7508(4)  .0430(19) Uani d . 1 . C
  H3A  .7534  .5359  .7305  .052 Uiso calc PR  .687(17) 1 H
  H3B  .7504  .5806  .8025  .052 Uiso calc PR  .687(17) 1 H
  H3C  .7599  .6243  .7771  .052 Uiso calc PR  .313(17) 2 H
  H3D  .7470  .5407  .7818  .052 Uiso calc PR  .313(17) 2 H
  C4  .7478(4)  .6272(3)  .5229(4)  .0402(18) Uani d . 1 . C
  H4A  .7984  .6278  .5082  .048 Uiso calc R 1 . H
  H4B  .7202  .6541  .4870  .048 Uiso calc R 1 . H
  C5  .7218(3)  .5511(4)  .5246(3)  .0325(17) Uani d . 1 . C
  C6  .7508(4)  .4997(4)  .4796(4)  .0421(18) Uani d . 1 . C
  H6A  .7903  .5106  .4499  .051 Uiso calc R 1 . H
  C7  .7209(4)  .4324(4)  .4791(4)  .046(2) Uani d . 1 . C
  H7A  .7391  .3966  .4484  .055 Uiso calc R 1 . H
  C8  .6643(4)  .4176(4)  .5236(4)  .0396(18) Uani d . 1 . C
  H8A  .6434  .3716  .5241  .047 Uiso calc R 1 . H
  C9  .6390(4)  .4699(4)  .5668(4)  .0393(18) Uani d . 1 . C
  H9A  .5998  .4594  .5969  .047 Uiso calc R 1 . H
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  .0270(5)  .0270(5)  .0270(5)  .0004(4)  .0004(4)  .0004(4)
  Fe2  .0337(6)  .0337(6)  .0337(6)  .0037(5)  .0037(5)  .0037(5)
  Cl1  .0388(8)  .0388(8)  .0388(8)  .0026(8)  .0026(8)  .0026(8)
  Cl2  .0723(15)  .0367(12)  .0567(13)  -.0089(10)  -.0066(11)  .0132(9)
  N1  .032(3)  .028(3)  .034(3)  .000(3)  .008(3)  -.002(3)
  N2  .029(3)  .028(3)  .038(3)  -.001(3)  .001(3)  -.002(3)
  C1  .028(4)  .061(5)  .050(5)  -.008(4)  .004(4)  .004(4)
  C2A  .038(7)  .067(10)  .049(8)  -.010(6)  -.013(5)  .008(7)
  C2B  .021(12)  .058(18)  .035(14)  .002(11)  -.016(10)  .007(12)
  C3  .030(4)  .046(4)  .053(5)  .001(3)  -.012(4)  .005(4)
  C4  .044(4)  .037(4)  .039(4)  -.001(4)  .010(4)  .000(3)
  C5  .034(4)  .033(4)  .031(4)  -.004(3)  .002(3)  .001(3)
  C6  .045(4)  .037(4)  .045(4)  -.002(4)  .012(4)  -.009(4)
  C7  .056(5)  .032(4)  .051(5)  .004(4)  .010(4)  -.013(4)
  C8  .050(5)  .028(4)  .040(4)  .004(4)  -.001(4)  .001(3)
  C9  .041(4)  .033(4)  .044(5)  -.001(3)  .007(4)  .007(4)
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 N2 9 2.226(5) ?
  Fe1 N2 5 2.226(5) ?
  Fe1 N2 . 2.226(5) Y
  Fe1 N1 . 2.257(5) Y
  Fe1 N1 9 2.257(5) ?
  Fe1 N1 5 2.257(5) ?
  Fe2 Cl2 . 2.3154(19) ?
  Fe2 Cl2 9 2.3155(19) ?
  Fe2 Cl2 5 2.3155(19) ?
  Fe2 Cl1 . 2.365(4) ?
  N1 C3 5 1.488(8) ?
  N1 C4 . 1.509(9) ?
  N1 C1 . 1.512(9) ?
  N2 C5 . 1.352(8) ?
  N2 C9 . 1.359(9) ?
  C1 C2A . 1.464(14) ?
  C1 C2B . 1.56(2) ?
  C2A C3 . 1.535(13) ?
  C2B C3 . 1.36(2) ?
  C3 N1 9 1.488(8) ?
  C4 C5 . 1.511(9) ?
  C5 C6 . 1.395(10) ?
  C6 C7 . 1.384(10) ?
  C7 C8 . 1.381(10) ?
  C8 C9 . 1.361(10) ?