data_2008252
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_journal_page_first  332
_journal_page_last  334
_publ_section_title
;
Bis(1,3-propanediamine-N,N')bis(thiocyanato-N)nickel(II)
;
loop_
_publ_author_name
  'Moore, Stephanie L.'
  'Philip J. Squattrito'
_chemical_formula_moiety  'C8 H20 N6 Ni S2'
_chemical_formula_sum  'C8 H20 N6 Ni S2'
_chemical_formula_structural
;
[Ni (NCS)2 (C3 N2 H10)2]
;
_chemical_formula_iupac  '[Ni (N C S)2 (C3 H10 N2)2]'
_chemical_formula_weight  323.11
_chemical_melting_point  483
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'I b a 2'
loop_
_symmetry_equiv_pos_as_xyz
  '  +x,  +y,  +z'
  '  -x,  -y,  +z'
  '  -x,  +y,1/2+z'
  '  +x,  -y,1/2+z'
  '  1/2+x,  1/2+y,  1/2+z'
  '  1/2-x,  1/2-y,  1/2+z'
  '  1/2-x,  1/2+y,  +z'
  '  1/2+x,  1/2-y,  +z'
_cell_length_a  7.579(2)
_cell_length_b  17.550(2)
_cell_length_c  11.111(5)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  1477.0(10)
_cell_formula_units_Z  4
_cell_measurement_temperature  296
_exptl_crystal_density_diffrn  1.452
_diffrn_ambient_temperature  296
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_occupancy
  Ni 0 0 0 0.02410(10)
  Uij 1.0
  S 0.45789(10) 0.12160(6) 0.22870(10) 0.0654(3) Uij 1.0
  N1 0.1546(3) 0.0546(2) 0.1334(3) 0.0329(9) Uij 1.0
  N2 0.1270(3) 0.0671(2) -0.1359(3) 0.0323(9) Uij 1.0
  N3 -0.1948(3) 0.0867(2) 0.0028(4) 0.0343(7) Uij 1.0
  C1 0.2825(4) 0.0811(2) 0.1718(3) 0.0319(9) Uij 1.0
  C2 0.1456(4) 0.1502(2) -0.1146(3) 0.0340(10) Uij 1.0
  C3 -0.0303(5) 0.1900(2) -0.0986(3) 0.0390(10) Uij 1.0
  C4 -0.1341(4) 0.1661(2) 0.0126(5) 0.0394(10) Uij 1.0
  H(1) 0.220(4) 0.049(2) -0.146(3) 0.0351 Uij 1.0
  H(2) 0.057(3) 0.059(2) -0.205(3) 0.0351 Uij 1.0
  H(3) 0.215(4) 0.160(2) -0.045(3) 0.0419 Uij 1.0
  H(4) 0.201(4) 0.176(2) -0.187(3) 0.0419 Uij 1.0
  H(5) -0.002(5) 0.248(2) -0.092(3) 0.0434 Uij 1.0
  H(6) -0.105(4) 0.184(2) -0.172(3) 0.0434 Uij 1.0
  H(7) -0.050(5) 0.176(2) 0.072(3) 0.0446 Uij 1.0
  H(8) -0.235(4) 0.2000(10)
  0.022(3) 0.0446 Uij 1.0
  H(9) -0.255(5) 0.074(2) 0.044(3) 0.0388 Uij 1.0
  H(10) -0.259(5) 0.081(2) -0.063(3) 0.0388 Uij 1.0
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
  Ni 0.0215(2) 0.0288(2) 0.0220(2) -0.0031(3) 0.0000 0.0000
  S 0.0310(4) 0.0955(7) 0.0696(9) -0.0151(4) 0.0002(6) -0.0364(7)
  N1 0.032(2) 0.036(2) 0.030(2) -0.0050(10)
  -0.0050(10)
  -0.0020(10)
  N2 0.029(2) 0.036(2) 0.033(2) -0.0030(10)
  0.0030(10)
  -0.0010(10)
  N3 0.0280(10)
  0.0410(10)
  0.0340(10)
  -0.0010(10)
  0.004(2) 0.005(2)
  C1 0.033(2) 0.037(2) 0.026(2) 0.0020(10)
  0.006(2) -0.003(2)
  C2 0.036(2) 0.031(2) 0.035(2) -0.008(2) 0.004(2) 0.005(2)
  C3 0.042(2) 0.034(2) 0.041(2) -0.002(2) -0.003(2) 0.007(2)
  C4 0.037(2) 0.032(2) 0.050(2) 0.0080(10)
  0.006(2) -0.002(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Ni N1 ? ? 2.118(3) yes
  Ni N2 ? ? 2.143(3) yes
  Ni N3 ? ? 2.121(2) yes
  S C1 ? ? 1.635(3) yes
  N1 C1 ? ? 1.157(4) yes
  N2 C2 ? ? 1.484(4) yes
  N3 C4 ? ? 1.471(4) yes
  C2 C3 ? ? 1.515(5) yes
  C3 C4 ? ? 1.523(6) yes
  N2 H(1) ? ? 0.78(3) no
  N2 H(2) ? ? 0.94(3) no
  N3 H(9) ? ? 0.68(4) no
  N3 H(10) ? ? 0.88(4) no
  C2 H(3) ? ? 0.95(3) no
  C2 H(4) ? ? 1.01(3) no
  C3 H(5) ? ? 1.03(3) no
  C3 H(6) ? ? 1.00(3) no
  C4 H(7) ? ? 0.93(3) no
  C4 H(8) ? ? 0.97(3) no