#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202191.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_2202191
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  m367
_journal_page_last  m369
_publ_section_title
;
2-Aminoethylammonium tris(1,2-ethylenediamine)nickel tetraselenoantimonate
;
loop_
_publ_author_name
  'Ming-Lai Fu'
  'Wen-Tong Chen'
  'Li-Zhen Cai'
  'Guo-Wei Zhou'
  'Guo-Cong Guo'
  'Jiang-Gao Mao'
  'Jin-Shun Huang'
_chemical_formula_moiety  'C8 H33 N8 Ni Sb Se4'
_chemical_formula_sum  'C8 H33 N8 Ni Sb Se4'
_chemical_formula_iupac  '(C2 H9 N2) [Ni (C2 H8 N2)3] [Sb Se4]'
_chemical_formula_weight  737.72
_symmetry_cell_setting  Triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  8.829(3)
_cell_length_b  9.644(4)
_cell_length_c  14.283(5)
_cell_angle_alpha  104.833(14)
_cell_angle_beta  92.357(7)
_cell_angle_gamma  109.866(11)
_cell_volume  1094.7(7)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  2.238
_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
  Sb1 0.88076(3) 0.57521(3) 0.728533(18) 0.01907(7) Uani d . 1 . . Sb
  Se1 0.70954(6) 0.67860(5) 0.83730(3) 0.03392(13) Uani d . 1 . . Se
  Se2 0.89179(5) 0.68547(4) 0.58948(3) 0.02673(12) Uani d . 1 . . Se
  Se3 0.76314(5) 0.29030(4) 0.66551(3) 0.02875(12) Uani d . 1 . . Se
  Se4 1.16469(5) 0.66466(4) 0.80946(3) 0.02872(12) Uani d . 1 . . Se
  Ni1 0.78830(6) 0.81496(5) 1.18377(3) 0.01905(14) Uani d . 1 . . Ni
  N11 0.8183(5) 0.7208(4) 1.2992(2) 0.0414(12) Uani d . 1 . . N
  H11A 0.7278 0.6407 1.2983 0.050 Uiso calc R 1 . . H
  H11B 0.9024 0.6880 1.2933 0.050 Uiso calc R 1 . . H
  N12 0.7633(4) 0.9875(3) 1.3006(2) 0.0244(10) Uani d . 1 . . N
  H12A 0.8492 1.0757 1.3106 0.029 Uiso calc R 1 . . H
  H12B 0.6727 1.0051 1.2860 0.029 Uiso calc R 1 . . H
  N13 0.5346(4) 0.6946(4) 1.1555(2) 0.0338(11) Uani d . 1 . . N
  H13A 0.5122 0.5945 1.1505 0.041 Uiso calc R 1 . . H
  H13B 0.4869 0.7333 1.2048 0.041 Uiso calc R 1 . . H
  N14 0.7324(4) 0.9169(3) 1.0782(2) 0.0270(10) Uani d . 1 . . N
  H14A 0.7805 1.0200 1.1003 0.032 Uiso calc R 1 . . H
  H14B 0.7697 0.8841 1.0222 0.032 Uiso calc R 1 . . H
  N15 1.0428(4) 0.9304(4) 1.1925(3) 0.0375(12) Uani d . 1 . . N
  H15A 1.0661 1.0319 1.2024 0.045 Uiso calc R 1 . . H
  H15B 1.0963 0.9173 1.2426 0.045 Uiso calc R 1 . . H
  N16 0.8395(4) 0.6441(3) 1.0765(2) 0.0247(10) Uani d . 1 . . N
  H16A 0.8020 0.5536 1.0905 0.030 Uiso calc R 1 . . H
  H16B 0.7890 0.6316 1.0172 0.030 Uiso calc R 1 . . H
  N21 0.2727(4) -0.3433(4) 0.5730(2) 0.0349(12) Uani d . 1 . . N
  H21C 0.2147 -0.4438 0.5545 0.052 Uiso calc R 1 . . H
  H21D 0.2408 -0.2991 0.5324 0.052 Uiso calc R 1 . . H
  H21E 0.2575 -0.3019 0.6335 0.052 Uiso calc R 1 . . H
  N22 0.5440(4) -0.0812(4) 0.7045(2) 0.0358(12) Uani d . 1 . . N
  H22C 0.4846 -0.1375 0.7369 0.043 Uiso calc R 1 . . H
  H22D 0.5979 0.0149 0.7324 0.043 Uiso calc R 1 . . H
  C11 0.8503(7) 0.8463(6) 1.3916(3) 0.084(2) Uani d . 1 . . C
  H11C 0.8274 0.8019 1.4456 0.101 Uiso calc R 1 . . H
  H11D 0.9644 0.9117 1.4035 0.101 Uiso calc R 1 . . H
  C12 0.7538(6) 0.9371(5) 1.3885(3) 0.0431(16) Uani d . 1 . . C
  H12C 0.7903 1.0265 1.4455 0.052 Uiso calc R 1 . . H
  H12D 0.6414 0.8775 1.3908 0.052 Uiso calc R 1 . . H
  C13 0.4719(6) 0.7109(5) 1.0628(3) 0.0400(15) Uani d . 1 . . C
  H13C 0.3553 0.6862 1.0585 0.048 Uiso calc R 1 . . H
  H13D 0.4929 0.6404 1.0076 0.048 Uiso calc R 1 . . H
  C14 0.5546(5) 0.8731(5) 1.0600(3) 0.0378(13) Uani d . 1 . . C
  H14C 0.5237 0.8823 0.9965 0.045 Uiso calc R 1 . . H
  H14D 0.5207 0.9420 1.1093 0.045 Uiso calc R 1 . . H
  C15 1.0921(5) 0.8648(4) 1.1000(3) 0.0348(13) Uani d . 1 . . C
  H15C 1.2097 0.8984 1.1061 0.042 Uiso calc R 1 . . H
  H15D 1.0546 0.8994 1.0485 0.042 Uiso calc R 1 . . H
  C16 1.0187(5) 0.6920(4) 1.0749(3) 0.0336(13) Uani d . 1 . . C
  H16C 1.0402 0.6464 1.0104 0.040 Uiso calc R 1 . . H
  H16D 1.0669 0.6567 1.1219 0.040 Uiso calc R 1 . . H
  C21 0.4474(5) -0.3184(5) 0.5710(3) 0.0403(14) Uani d . 1 . . C
  H21A 0.4633 -0.3646 0.5052 0.048 Uiso calc R 1 . . H
  H21B 0.4809 -0.3690 0.6141 0.048 Uiso calc R 1 . . H
  C22 0.5530(5) -0.1482(5) 0.6029(3) 0.0344(13) Uani d . 1 . . C
  H22A 0.6649 -0.1357 0.5946 0.041 Uiso calc R 1 . . H
  H22B 0.5161 -0.0957 0.5626 0.041 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
  Sb1 0.02210(13) 0.01732(10) 0.01813(12) 0.00616(10) 0.00300(10) 0.00695(9)
  Se1 0.0446(2) 0.03353(19) 0.0307(2) 0.02016(19) 0.01808(19) 0.01101(17)
  Se2 0.0319(2) 0.02521(17) 0.0230(2) 0.00658(17) 0.00039(17) 0.01253(15)
  Se3 0.0327(2) 0.01801(17) 0.0321(2) 0.00565(17) 0.00047(18) 0.00694(16)
  Se4 0.0270(2) 0.02722(18) 0.0290(2) 0.00573(18) -0.00341(18) 0.00994(17)
  Ni1 0.0200(2) 0.0181(2) 0.0193(2) 0.00649(19) 0.00360(19) 0.00630(18)
  N11 0.064(2) 0.0453(17) 0.0326(19) 0.0343(17) 0.0109(17) 0.0211(15)
  N12 0.0284(18) 0.0201(14) 0.0235(17) 0.0080(14) 0.0031(14) 0.0055(13)
  N13 0.031(2) 0.0279(17) 0.0325(19) 0.0027(16) 0.0083(16) 0.0029(15)
  N14 0.046(2) 0.0183(14) 0.0192(16) 0.0139(14) 0.0105(14) 0.0050(12)
  N15 0.031(2) 0.0314(18) 0.043(2) 0.0079(16) 0.0060(17) 0.0027(16)
  N16 0.0293(18) 0.0248(15) 0.0204(16) 0.0093(14) 0.0031(14) 0.0077(13)
  N21 0.0252(19) 0.0282(17) 0.039(2) 0.0048(16) -0.0036(16) -0.0033(16)
  N22 0.0270(19) 0.0296(17) 0.041(2) 0.0035(16) 0.0076(16) 0.0028(16)
  C11 0.175(5) 0.104(3) 0.027(3) 0.110(3) 0.020(3) 0.027(2)
  C12 0.062(3) 0.038(2) 0.027(2) 0.016(2) 0.010(2) 0.0095(19)
  C13 0.034(2) 0.050(2) 0.032(3) 0.023(2) -0.004(2) -0.005(2)
  C14 0.049(2) 0.049(2) 0.029(2) 0.0360(19) 0.0028(19) 0.0102(18)
  C15 0.024(2) 0.038(2) 0.042(2) 0.0103(19) 0.0177(18) 0.0095(19)
  C16 0.037(2) 0.044(2) 0.031(2) 0.0235(19) 0.0116(18) 0.0154(18)
  C21 0.037(2) 0.047(2) 0.046(3) 0.0313(19) 0.008(2) 0.007(2)
  C22 0.024(2) 0.043(2) 0.043(2) 0.0162(18) 0.0106(18) 0.0182(19)
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
  Sb1 Se1 . 2.4733(8) Yes
  Sb1 Se2 . 2.4722(8) Yes
  Sb1 Se3 . 2.4810(11) Yes
  Sb1 Se4 . 2.4791(9) Yes
  Ni1 N11 . 2.123(4) Yes
  Ni1 N12 . 2.112(3) Yes
  Ni1 N13 . 2.108(3) Yes
  Ni1 N14 . 2.124(3) Yes
  Ni1 N15 . 2.124(3) Yes
  Ni1 N16 . 2.130(3) Yes
  N11 C11 . 1.485(5) No
  N11 H11A . 0.9000 No
  N11 H11B . 0.9000 No
  N12 C12 . 1.453(6) No
  N12 H12A . 0.9000 No
  N12 H12B . 0.9000 No
  N13 C13 . 1.481(6) No
  N13 H13A . 0.9000 No
  N13 H13B . 0.9000 No
  N14 C14 . 1.473(5) No
  N14 H14A . 0.9000 No
  N14 H14B . 0.9000 No
  N15 C15 . 1.464(5) No
  N15 H15A . 0.9000 No
  N15 H15B . 0.9000 No
  N16 C16 . 1.493(5) No
  N16 H16A . 0.9000 No
  N16 H16B . 0.9000 No
  N21 C21 . 1.482(6) No
  N21 H21C . 0.8900 No
  N21 H21D . 0.8900 No
  N21 H21E . 0.8900 No
  N22 C22 . 1.446(5) No
  N22 H22C . 0.8600 No
  N22 H22D . 0.8600 No
  C11 C12 . 1.420(8) Yes
  C11 H11C . 0.9700 No
  C11 H11D . 0.9700 No
  C12 H12C . 0.9700 No
  C12 H12D . 0.9700 No
  C13 C14 . 1.497(6) Yes
  C13 H13C . 0.9700 No
  C13 H13D . 0.9700 No
  C14 H14C . 0.9700 No
  C14 H14D . 0.9700 No
  C15 C16 . 1.506(5) Yes
  C15 H15C . 0.9700 No
  C15 H15D . 0.9700 No
  C16 H16C . 0.9700 No
  C16 H16D . 0.9700 No
  C21 C22 . 1.521(5) No
  C21 H21A . 0.9700 No
  C21 H21B . 0.9700 No
  C22 H22A . 0.9700 No
  C22 H22B . 0.9700 No
_cod_database_code 2202191