data_2011301
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  1100
_journal_page_last  1103
_publ_section_title
;
Molecular building blocks for solid state chalcogenides:
solvothermal synthesis and crystal structures of [Mn(en)~3~]Te~4~
and [Fe(en)~3~]~2~Sb~2~Se~5~
;
loop_
_publ_author_name
  'Chen, Zhen'
  'Wang, Ru-Ji'
  'Xiao-Ying Huang'
  'Li, Jing'
_chemical_formula_moiety  '2C6 H24 Fe N6 2+ , Sb2 Se5 4- '
_chemical_formula_sum  'C12 H48 Fe2 N12 Sb2 Se5'
_chemical_formula_iupac  '[Fe (C2 H8 N2 )3 ]2 , Sb2 Se5 '
_chemical_formula_weight  1110.62
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
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'
  '-x, -y, -z'
  'x-1/2, y, -z-1/2'
  'x, -y-1/2, z-1/2'
  '-x-1/2, y-1/2, z'
_cell_length_a  15.774(3)
_cell_length_b  11.739(2)
_cell_length_c  18.239(4)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  3377.3(11)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  2.184
_diffrn_ambient_temperature  293(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Sb1A  -.01282(11)  .58523(14)  .59096(10)  .0327(4) Uani d P  .50 . . Sb
  Sb1B  -.07394(11)  .60183(14)  .55827(10)  .0336(4) Uani d P  .50 . . Sb
  Se1  .06665(17)  .4912(2)  .53384(15)  .0377(6) Uani d P  .50 . . Se
  Se2  -.12032(9)  .50891(11)  .67726(8)  .0453(4) Uani d . 1 . . Se
  Se3  -.03644(17)  .79041(11)  .59416(11)  .0824(8) Uani d . 1 . . Se
  Fe1  .09569(12)  .86241(14)  .35846(11)  .0388(5) Uani d . 1 . . Fe
  N1  -.0019(8)  .7559(9)  .3055(7)  .051(3) Uani d . 1 . . N
  H1A  .0155  .6829  .3038  .080 Uiso d R 1 . . H
  H1B  -.0097  .7802  .2592  .080 Uiso d R 1 . . H
  N2  -.0177(8)  .9189(9)  .4169(7)  .050(3) Uani d . 1 . . N
  H2A  -.0173  .9951  .4220  .080 Uiso d R 1 . . H
  H2B  -.0189  .8873  .4619  .080 Uiso d R 1 . . H
  N3  .1825(8)  .9632(9)  .4281(7)  .050(3) Uani d . 1 . . N
  H3A  .1594 1.0318  .4373  .080 Uiso d R 1 . . H
  H3B  .2325  .9742  .4055  .080 Uiso d R 1 . . H
  N4  .1281(10)  .7378(10)  .4411(7)  .066(4) Uani d . 1 . . N
  H4A  .1391  .6700  .4201  .080 Uiso d R 1 . . H
  H4B  .0844  .7290  .4722  .080 Uiso d R 1 . . H
  N5  .1962(8)  .8039(9)  .2840(7)  .053(3) Uani d . 1 . . N
  H5A  .1940  .7277  .2789  .080 Uiso d R 1 . . H
  H5B  .2475  .8227  .3018  .080 Uiso d R 1 . . H
  N6  .0891(8)  .9956(9)  .2745(7)  .054(3) Uani d . 1 . . N
  H6A  .0891 1.0649  .2956  .080 Uiso d R 1 . . H
  H6B  .0412  .9881  .2481  .080 Uiso d R 1 . . H
  C1  -.0808(11)  .7632(12)  .3474(9)  .064(5) Uani d . 1 . . C
  H1C  -.0804  .7093  .3869  .080 Uiso d R 1 . . H
  H1D  -.1270  .7444  .3154  .080 Uiso d R 1 . . H
  C2  -.0936(9)  .8836(12)  .3748(10)  .060(4) Uani d . 1 . . C
  H2C  -.1030  .9360  .3352  .080 Uiso d R 1 . . H
  H2D  -.1427  .8848  .4059  .080 Uiso d R 1 . . H
  C3  .1950(10)  .9043(13)  .4984(10)  .067(5) Uani d . 1 . . C
  H3C  .1474  .9163  .5303  .080 Uiso d R 1 . . H
  H3D  .2447  .9336  .5223  .080 Uiso d R 1 . . H
  C4  .2045(11)  .7757(14)  .4836(11)  .075(5) Uani d . 1 . . C
  H4C  .2547  .7623  .4553  .080 Uiso d R 1 . . H
  H4D  .2097  .7357  .5293  .080 Uiso d R 1 . . H
  C5  .1822(9)  .8603(13)  .2127(8)  .055(4) Uani d . 1 . . C
  H5C  .1361  .8245  .1873  .080 Uiso d R 1 . . H
  H5D  .2323  .8536  .1831  .080 Uiso d R 1 . . H
  C6  .1621(10)  .9834(12)  .2262(9)  .059(4) Uani d . 1 . . C
  H6C  .2101 1.0194  .2488  .080 Uiso d R 1 . . H
  H6D  .1515 1.0209  .1803  .080 Uiso d 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
  Sb1A  .0325(9)  .0304(8)  .0351(10)  .0035(7)  .0008(9)  -.0040(8)
  Sb1B  .0350(10)  .0282(8)  .0377(11)  .0050(7)  -.0017(9)  -.0013(7)
  Se1  .0430(15)  .0347(12)  .0353(16)  .0069(12)  .0015(13)  -.0043(12)
  Se2  .0513(8)  .0394(7)  .0452(9)  .0012(6)  .0129(7)  .0017(7)
  Se3  .158(2)  .0226(6)  .0661(13)  .0006(9)  .0425(13)  -.0042(7)
  Fe1  .0455(11)  .0252(8)  .0458(13)  .0004(8)  .0038(10)  .0003(8)
  N1  .057(8)  .032(6)  .065(9)  -.006(5)  -.005(7)  -.010(5)
  N2  .070(8)  .027(5)  .055(8)  -.003(6)  -.008(7)  -.007(5)
  N3  .046(7)  .051(7)  .053(9)  -.008(6)  .000(6)  -.017(6)
  N4  .098(11)  .043(7)  .058(10)  .002(7)  .003(9)  .015(6)
  N5  .063(8)  .044(6)  .053(9)  .010(6)  .004(7)  -.009(6)
  N6  .070(8)  .039(6)  .054(8)  .009(7)  .005(7)  .010(6)
  C1  .082(12)  .052(8)  .058(12)  -.031(9)  .011(10)  -.021(8)
  C2  .048(9)  .055(9)  .077(12)  -.012(7)  .010(9)  -.012(8)
  C3  .053(10)  .073(10)  .077(13)  -.011(9)  -.006(9)  -.018(10)
  C4  .065(11)  .084(12)  .076(14)  .017(10)  -.004(10)  .026(10)
  C5  .039(8)  .089(11)  .037(9)  -.008(8)  .006(7)  -.003(8)
  C6  .062(10)  .047(8)  .068(12)  -.012(8)  -.004(9)  .017(8)
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
  Sb1A Se3 . 2.438(2) yes
  Sb1A Se2 . 2.481(2) yes
  Sb1A Se1 5_566 2.590(3) yes
  Sb1B Se3 . 2.383(2) yes
  Sb1B Se2 . 2.537(2) yes
  Sb1B Se1 . 2.609(3) yes
  Se1 Sb1A 5_566 2.590(3) no
  Fe1 N4 . 2.161(12) yes
  Fe1 N2 . 2.185(13) yes
  Fe1 N6 . 2.192(11) yes
  Fe1 N5 . 2.198(11) yes
  Fe1 N1 . 2.206(11) yes
  Fe1 N3 . 2.211(11) yes
  N1 C1 . 1.463(19) no
  N2 C2 . 1.481(18) no
  N3 C3 . 1.47(2) no
  N4 C4 . 1.50(2) no
  N5 C5 . 1.475(18) no
  N6 C6 . 1.456(18) no
  C1 C2 . 1.513(19) no
  C3 C4 . 1.54(2) no
  C5 C6 . 1.50(2) no