data_2000027
_chemical_formula_sum 'C4 H16 K4 N4 Pb1 Te3'
_journal_volume 37
_journal_year 1998
_journal_page_first 821
_journal_name_full 'Inorg.Chem.'
loop_
_publ_author_name
"C.D.W.Jones"
"F.J.DiSalvo"
"R.C.Haushalter"
_cell_volume   1017.609
_exptl_crystal_colour 'silver'
_exptl_crystal_density_diffrn 2.828
_exptl_crystal_description 'columnar'
_diffrn_ambient_temperature ?
_refine_ls_R_factor_gt 0.0384
_refine_ls_wR_factor_gt 0.0384
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 9.044(2)
_cell_length_b 9.325(3)
_cell_length_c 13.986(5)
_cell_angle_alpha 71.21(2)
_cell_angle_beta 82.77(2)
_cell_angle_gamma 65.69(2)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
K 1.38
N 0.68
Pb 1.54
Te 1.47
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pb1 Pb 0.78810(5) 0.32189(6) 0.76531(4)
Te1 Te 0.59014(8) 0.21620(9) 0.93936(6)
Te2 Te 0.97961(9) 0.41496(9) 0.87276(6)
Te3 Te 1.03413(9) -0.00037(10) 0.74938(6)
K1 K 0.00000 0.00000 0.00000
K2 K 0.7349(3) 0.4028(3) 1.0848(2)
K3 K 0.3333(3) 0.1157(3) 0.8154(2)
K4 K 0.7627(3) -0.1796(3) 0.8960(2)
K5 K 0.00000 0.00000 0.50000
N1? N 0.495(7) 0.760(7) 0.758(2)
N2 N 0.552(2) 0.788(2) 0.765(1)
N3 N 0.613(2) 1.048(2) 0.663(1)
N4? N 0.802(5) 0.779(5) 0.613(5)
N5 N 0.225(1) 0.346(1) 0.6102(9)
N6 N 0.191(1) 0.665(1) 0.6061(9)
C1 C 0.550(2) 0.827(2) 0.658(1)
C2 C 0.656(2) 0.924(2) 0.614(1)
C3 C 0.234(2) 0.497(2) 0.5414(10)
C4 C 0.339(1) 0.520(2) 0.610(1)
H1 H 0.61330 0.82330 0.79630
H2 H 0.49160 0.72810 0.80590
H3 H 0.53110 1.05620 0.71280
H4 H 0.66620 1.12160 0.64530
H5 H 0.23970 0.32060 0.68080
H6 H 0.20540 0.27290 0.58460
H7 H 0.18150 0.73290 0.64690
H8 H 0.10380 0.69320 0.56310
H9 H 0.59080 0.72780 0.64010
H10 H 0.44160 0.89150 0.63380
H11 H 0.63710 0.97300 0.54310
H12 H 0.76750 0.85240 0.62580
H13 H 0.28580 0.48300 0.47980
H14 H 0.13000 0.58580 0.52730
H15 H 0.43140 0.53910 0.57920
H16 H 0.36790 0.43900 0.67380