data_2013938
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2004
_journal_volume  60
_journal_page_first  m153
_journal_page_last  m155
_publ_section_title
;
Poly[[(pyridazine-\kN)copper(I)]-\m~3~-thiocyanato-\k^3^N:S:S]
;
loop_
_publ_author_name
  'N\"ather, Christian'
  'Je\&s, Inke'
_chemical_formula_moiety  'C5 H4 Cu N3 S'
_chemical_formula_sum  'C5 H4 Cu N3 S'
_chemical_formula_iupac  '[Cu (N C S) (C4 H4 N2)]'
_chemical_formula_weight  201.71
_chemical_melting_point  'decomposes at about 483 K to CuSCN'
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z'
_cell_length_a  3.8338(7)
_cell_length_b  10.5755(12)
_cell_length_c  8.3938(12)
_cell_angle_alpha  90.00
_cell_angle_beta  96.182(14)
_cell_angle_gamma  90.00
_cell_volume  338.34(9)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.980
_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
  Cu1 0.77947(11) 0.47073(4) 0.90923(4) 0.04060(13) Uani d . 1 . . Cu
  S1 0.31381(18) 0.41702(6) 1.07211(8) 0.02963(15) Uani d . 1 . . S
  C10 0.2772(7) 0.2612(2) 1.0848(3) 0.0247(5) Uani d . 1 . . C
  N3 0.2517(7) 0.1528(2) 1.0953(3) 0.0339(6) Uani d . 1 . . N
  N1 0.7599(7) 0.3551(2) 0.7181(3) 0.0315(5) Uani d . 1 . . N
  N2 0.8524(8) 0.4036(3) 0.5802(3) 0.0408(6) Uani d . 1 . . N
  C1 0.6837(9) 0.2329(3) 0.7261(4) 0.0355(6) Uani d . 1 . . C
  H1 0.6216 0.2008 0.8222 0.043 Uiso calc R 1 . . H
  C2 0.6927(9) 0.1508(3) 0.5972(4) 0.0428(7) Uani d . 1 . . C
  H2 0.6344 0.0659 0.6055 0.051 Uiso calc R 1 . . H
  C3 0.7897(9) 0.1992(4) 0.4587(4) 0.0427(8) Uani d . 1 . . C
  H3 0.8031 0.1486 0.3689 0.051 Uiso calc R 1 . . H
  C4 0.8671(10) 0.3260(3) 0.4567(4) 0.0447(8) Uani d . 1 . . C
  H4 0.9344 0.3598 0.3624 0.054 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
  Cu1 0.0601(2) 0.02068(15) 0.04132(19) 0.00176(19) 0.00681(15) -0.00387(17)
  S1 0.0335(3) 0.0179(2) 0.0385(3) -0.0012(3) 0.0087(3) -0.0010(3)
  C10 0.0243(13) 0.0241(13) 0.0264(13) -0.0003(9) 0.0067(11) -0.0023(9)
  N3 0.0407(14) 0.0233(10) 0.0387(13) 0.0008(10) 0.0090(11) 0.0021(9)
  N1 0.0416(13) 0.0237(10) 0.0297(11) -0.0006(10) 0.0066(10) -0.0014(9)
  N2 0.0549(16) 0.0341(13) 0.0347(13) -0.0040(13) 0.0099(11) 0.0062(10)
  C1 0.0485(18) 0.0265(12) 0.0329(15) -0.0038(12) 0.0112(13) -0.0001(11)
  C2 0.057(2) 0.0295(13) 0.0413(16) -0.0025(13) 0.0031(15) -0.0072(12)
  C3 0.051(2) 0.0454(17) 0.0308(14) 0.0099(16) 0.0016(14) -0.0095(16)
  C4 0.055(2) 0.052(2) 0.0291(14) 0.0062(16) 0.0124(14) 0.0058(13)
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
  Cu1 N3 2_657 1.930(3) y
  Cu1 N1 . 2.012(2) y
  Cu1 S1 1_655 2.4053(9) y
  Cu1 S1 . 2.4299(9) y
  S1 C10 . 1.658(3) n
  S1 Cu1 1_455 2.4053(9) n
  C10 N3 . 1.155(4) n
  N3 Cu1 2_647 1.930(3) n
  N1 C1 . 1.328(3) n
  N1 N2 . 1.348(3) n
  N2 C4 . 1.328(4) n
  C1 C2 . 1.391(4) n
  C1 H1 . 0.9300 n
  C2 C3 . 1.358(5) n
  C2 H2 . 0.9300 n
  C3 C4 . 1.373(5) n
  C3 H3 . 0.9300 n
  C4 H4 . 0.9300 n