#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/48/2004899.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_2004899
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year       1996
_journal_page_first     1093
_journal_page_last     1095
_publ_section_title
;
(Isothiocyanato)[(1RS,4RS,8SR,11SR)-1,4,8,11-tetraazacyclotetradecane]
copper(II) Thiocyanate, [Cu(NCS)(cyclam)](SCN)
;
_chemical_formula_iupac     '[Cu1 (N C S) (C10 H24 N4)](S C N)'
_chemical_formula_sum     'C12 H24 Cu N6 S2'
_chemical_formula_weight     380.02
_symmetry_cell_setting    'orthorhombic'
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
'1/2-x,1/2-y,1/2+z'
'1/2-x,y,z'
'x,1/2-y,1/2+z'
_symmetry_space_group_name_H-M     'P m c n'
_cell_length_a     9.3580(10)
_cell_length_b     13.4080(10)
_cell_length_c     13.7550(10)
_cell_angle_alpha     90
_cell_angle_beta     90
_cell_angle_gamma     90
_cell_volume     1725.9(3)
_cell_formula_units_Z     4
_exptl_crystal_density_diffrn     1.463
_cell_measurement_temperature     298(3)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
Cu  .75  .29737(3)  .12977(3) 3.72(2)
S(1)  .75  .08827(7)  .44108(8) 5.51(5)
S(2)  .6417(6)  .7923(4)  .1264(4) 7.60(19)
N(1)  .5930(2)  .21194(14)  .07476(18) 4.06(9)
N(2)  .5924(2)  .38608(16)  .17990(18) 4.27(9)
N(3)  .75  .2171(4)  .2882(3) 8.1(3)
N(4)  .5725(11)  .8391(8)  .1180(5) 8.3(5)
C(1)  .4607(3)  .2426(3)  .1235(3) 5.63(15)
C(2)  .4603(3)  .3553(3)  .1290(3) 5.75(16)
C(3)  .6145(4)  .4950(2)  .1788(2) 5.05(13)
C(4)  .75  .5251(3)  .2303(4) 5.4(2)
C(5)  .75  .0720(3)  .0270(4) 5.8(2)
C(6)  .6146(4)  .10278(19)  .0784(3) 5.38(14)
C(7)  .75  .1650(3)  .3509(3) 4.28(16)
C(8)  .6874(17)  .8200(10)  .1241(12) 5.9(5)
H(N1)  .585(3)  .2294(19)  .016(2)   4.4(7)
H(N2)  .588(4)  .376(3)  .239(2)   6.8(9)
H(1)  .465(4)  .216(2)    .192(3)   7.1(9)
H(2)  .372(4)  .215(2)    .086(2)   6.3(7)
H(3)  .464(3)  .385(2)    .063(2)   5.1(7)
H(4)  .387(4)  .379(3)  .158(2)   7.0(9)
H(5)  .535(4)  .526(2)    .208(2)   6.9(8)
H(6)  .620(4)  .516(2)    .107(2)   6.6(8)
H(7)  .75  .597(3)  .236(3) 6.2(10)
H(8)  .75  .499(3)  .294(3) 5.5(10)
H(9)  .75  .101(4)  -.033(4) 7.1(13)
H(10)  .75  .002(5)  .029(4) 9.1(14)
H(11)  .534(4)  .073(2)    .04(3) 7.3(9)
H(12)  .623(3)  .085(2)    .142(2)   4.9(6)
_cod_database_code 2004899