#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/4/4300844.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_4300844
_journal_name_full  'Inorganic Chemistry'
_journal_year      2005
_publ_section_title
;
Versatility of Heterocyclic Thioamides in the Construction
of a Trinuclear Cluster
[Cu3I3(dppe)3(SC5H4NH)] and CuI-Linear Polymers Cu6(SC5H4NH)6I6n.2nCH3CN,
CuI6(SC3H6N2)66n ( X == Br, I)
;
loop_
_publ_author_name
'Tarlok S. Lobana'
'Renu Sharma'
'Ritu Sharma'
'Sheetal Mehra'
'Alfonso Castineiras'
'Peter Turner'
_chemical_formula_sum  'C9 H18 Br3 Cu3 N6 S3'
_chemical_formula_weight  736.82
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
_symmetry_Int_Tables_number  2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a  7.5950(19)
_cell_length_b  11.968(3)
_cell_length_c  12.225(3)
_cell_angle_alpha  68.016(4)
_cell_angle_beta  74.724(4)
_cell_angle_gamma  87.670(4)
_cell_volume  991.9(4)
_cell_formula_units_Z  2
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  2.467
_diffrn_ambient_temperature  150(2)
loop_
_atom_site_label
_atom_site_type_symbol
_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
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.94845(5) 0.11654(3) 0.54416(3) 0.01932(9) Uani 1 1 d . . .
Cu2 Cu 0.94632(5) 0.48757(3) 0.40656(3) 0.02179(9) Uani 1 1 d . . .
Cu3 Cu 0.85408(5) 0.29090(3) 0.77027(3) 0.02169(9) Uani 1 1 d . . .
Br1 Br 1.23288(4) -0.00378(3) 0.52779(3) 0.02135(8) Uani 1 1 d . . .
Br2 Br 1.17432(4) 0.35678(3) 0.74556(3) 0.02036(7) Uani 1 1 d . . .
Br3 Br 0.67294(4) 0.29911(3) 0.96617(3) 0.02385(8) Uani 1 1 d . . .
S1 S 1.03029(9) 0.30582(6) 0.39757(6) 0.01784(14) Uani 1 1 d . . .
N1 N 1.0957(5) 0.2106(3) 0.2245(3) 0.0349(7) Uani 1 1 d . . .
H1N H 1.070(5) 0.139(4) 0.272(4) 0.038(11) Uiso 1 1 d . . .
N2 N 1.1104(4) 0.4060(2) 0.1514(2) 0.0242(6) Uani 1 1 d . . .
H2N H 1.133(5) 0.474(3) 0.145(3) 0.030(10) Uiso 1 1 d . . .
C1 C 1.0798(4) 0.3072(2) 0.2531(3) 0.0167(5) Uani 1 1 d . . .
C2 C 1.1345(5) 0.2407(3) 0.0930(3) 0.0300(7) Uani 1 1 d . . .
H2A H 1.0285 0.2179 0.0712 0.036 Uiso 1 1 calc R . .
H2B H 1.2429 0.2008 0.0630 0.036 Uiso 1 1 calc R . .
C3 C 1.1715(5) 0.3779(3) 0.0420(3) 0.0301(7) Uani 1 1 d . . .
H3A H 1.3031 0.4013 0.0021 0.036 Uiso 1 1 calc R . .
H3B H 1.1004 0.4189 -0.0176 0.036 Uiso 1 1 calc R . .
S2 S 0.75075(9) 0.41695(6) 0.60295(6) 0.01635(14) Uani 1 1 d . . .
N3 N 0.5757(3) 0.6224(2) 0.5410(2) 0.0197(5) Uani 1 1 d D . .
H3N H 0.622(5) 0.632(3) 0.4667(11) 0.041(11) Uiso 1 1 d D . .
N4 N 0.5459(3) 0.5354(2) 0.7366(2) 0.0201(5) Uani 1 1 d D . .
H4N H 0.561(5) 0.481(3) 0.801(2) 0.048(12) Uiso 1 1 d D . .
C4 C 0.6192(4) 0.5308(2) 0.6275(3) 0.0172(5) Uani 1 1 d . . .
C5 C 0.4723(4) 0.7078(3) 0.5889(3) 0.0242(6) Uani 1 1 d . . .
H5A H 0.3604 0.7281 0.5604 0.029 Uiso 1 1 calc R . .
H5B H 0.5477 0.7830 0.5650 0.029 Uiso 1 1 calc R . .
C6 C 0.4258(4) 0.6364(3) 0.7274(3) 0.0290(7) Uani 1 1 d . . .
H6A H 0.4539 0.6858 0.7708 0.035 Uiso 1 1 calc R . .
H6B H 0.2953 0.6071 0.7610 0.035 Uiso 1 1 calc R . .
S3 S 0.83623(9) 0.10899(6) 0.74025(6) 0.01799(14) Uani 1 1 d . . .
N5 N 0.4869(3) 0.1049(3) 0.8687(2) 0.0244(6) Uani 1 1 d . . .
H5N H 0.517(4) 0.145(3) 0.900(3) 0.015(8) Uiso 1 1 d . . .
N6 N 0.5157(4) 0.0165(3) 0.7398(3) 0.0300(6) Uani 1 1 d . . .
H6N H 0.566(5) 0.003(3) 0.675(4) 0.038(11) Uiso 1 1 d . . .
C7 C 0.6025(4) 0.0768(2) 0.7834(3) 0.0182(6) Uani 1 1 d . . .
C8 C 0.3005(4) 0.0543(3) 0.8955(3) 0.0229(6) Uani 1 1 d . . .
H8A H 0.2099 0.1163 0.8951 0.028 Uiso 1 1 calc R . .
H8B H 0.2661 -0.0144 0.9753 0.028 Uiso 1 1 calc R . .
C9 C 0.3169(4) 0.0129(3) 0.7888(3) 0.0290(7) Uani 1 1 d . . .
H9A H 0.2604 -0.0698 0.8179 0.035 Uiso 1 1 calc R . .
H9B H 0.2596 0.0687 0.7269 0.035 Uiso 1 1 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.02230(18) 0.01837(18) 0.01659(18) -0.00733(14) -0.00265(14) -0.00094(14)
Cu2 0.0284(2) 0.02027(18) 0.01727(18) -0.00843(15) -0.00584(14) 0.00654(15)
Cu3 0.02354(19) 0.02310(19) 0.01943(19) -0.00976(15) -0.00443(14) -0.00113(14)
Br1 0.01916(14) 0.02348(15) 0.02561(16) -0.01390(12) -0.00615(11) 0.00228(11)
Br2 0.01932(14) 0.02243(15) 0.01733(14) -0.00416(11) -0.00633(11) -0.00036(11)
Br3 0.02866(16) 0.02456(16) 0.01737(15) -0.00920(12) -0.00228(11) -0.00115(12)
S1 0.0242(4) 0.0148(3) 0.0143(3) -0.0065(3) -0.0029(3) -0.0001(3)
N1 0.066(2) 0.0186(14) 0.0150(13) -0.0081(11) -0.0004(13) 0.0046(14)
N2 0.0344(15) 0.0197(13) 0.0174(13) -0.0055(11) -0.0062(11) -0.0041(11)
C1 0.0131(12) 0.0181(13) 0.0179(14) -0.0074(11) -0.0016(10) 0.0009(10)
C2 0.0394(19) 0.0336(18) 0.0185(15) -0.0158(14) -0.0008(13) -0.0005(14)
C3 0.0398(19) 0.0313(18) 0.0152(15) -0.0087(13) -0.0019(13) 0.0095(14)
S2 0.0174(3) 0.0164(3) 0.0156(3) -0.0070(3) -0.0037(3) 0.0024(3)
N3 0.0200(12) 0.0202(12) 0.0212(13) -0.0092(11) -0.0080(10) 0.0054(10)
N4 0.0179(12) 0.0223(13) 0.0209(13) -0.0110(11) -0.0026(10) 0.0032(10)
C4 0.0125(12) 0.0199(14) 0.0211(14) -0.0099(12) -0.0042(10) -0.0014(10)
C5 0.0178(14) 0.0198(15) 0.0374(18) -0.0139(13) -0.0073(13) 0.0052(11)
C6 0.0257(16) 0.0308(18) 0.0342(18) -0.0195(15) -0.0044(13) 0.0099(13)
S3 0.0194(3) 0.0183(3) 0.0162(3) -0.0077(3) -0.0027(3) 0.0008(3)
N5 0.0199(13) 0.0339(15) 0.0256(14) -0.0204(12) -0.0020(10) -0.0025(11)
N6 0.0229(14) 0.0427(17) 0.0293(15) -0.0242(14) 0.0022(11) -0.0081(12)
C7 0.0210(14) 0.0162(13) 0.0146(13) -0.0035(11) -0.0034(11) 0.0000(11)
C8 0.0198(14) 0.0285(16) 0.0199(15) -0.0097(13) -0.0032(11) 0.0004(12)
C9 0.0240(16) 0.0399(19) 0.0239(16) -0.0155(15) -0.0014(13) -0.0068(14)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 S1 2.2842(9) . ?
Cu1 S3 2.2910(9) . ?
Cu1 Br1 2.4839(6) 2_756 ?
Cu1 Br1 2.5525(6) . ?
Cu2 S1 2.2758(9) . ?
Cu2 S2 2.3213(9) . ?
Cu2 Br2 2.4359(6) 2_766 ?
Cu2 S2 2.5663(9) 2_766 ?
Cu2 Cu2 2.7356(9) 2_766 ?
Cu2 Cu3 2.8826(7) 2_766 ?
Cu3 S2 2.3483(9) . ?
Cu3 S3 2.3540(10) . ?
Cu3 Br3 2.4631(7) . ?
Cu3 Br2 2.4938(7) . ?
Cu3 Cu2 2.8826(7) 2_766 ?
Br1 Cu1 2.4839(6) 2_756 ?
Br2 Cu2 2.4359(6) 2_766 ?
S1 C1 1.699(3) . ?
N1 C1 1.320(4) . ?
N1 C2 1.459(4) . ?
N1 H1N 0.83(4) . ?
N2 C1 1.329(4) . ?
N2 C3 1.455(4) . ?
N2 H2N 0.81(4) . ?
C2 C3 1.530(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
S2 C4 1.726(3) . ?
S2 Cu2 2.5663(9) 2_766 ?
N3 C4 1.310(4) . ?
N3 C5 1.465(4) . ?
N3 H3N 0.849(5) . ?
N4 C4 1.324(4) . ?
N4 C6 1.473(4) . ?
N4 H4N 0.848(5) . ?
C5 C6 1.532(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
S3 C7 1.728(3) . ?
N5 C7 1.315(4) . ?
N5 C8 1.468(4) . ?
N5 H5N 0.79(3) . ?
N6 C7 1.323(4) . ?
N6 C9 1.466(4) . ?
N6 H6N 0.85(4) . ?
C8 C9 1.534(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?