data_4300845
_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 Cu3 I3 N6 S3'
_chemical_formula_weight  877.79
_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  7.883(2)
_cell_length_b  12.164(3)
_cell_length_c  12.615(3)
_cell_angle_alpha  68.835(4)
_cell_angle_beta  73.432(4)
_cell_angle_gamma  87.814(4)
_cell_volume  1078.4(5)
_cell_formula_units_Z  2
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  2.703
_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 0.93784(8) 0.11810(5) 0.54874(5) 0.02301(13) Uani 1 1 d . . .
Cu2 Cu 0.94896(9) 0.48571(6) 0.41083(6) 0.02528(14) Uani 1 1 d . . .
Cu3 Cu 0.84259(9) 0.29855(6) 0.76810(6) 0.02476(14) Uani 1 1 d . . .
I1 I 1.23545(4) -0.00213(3) 0.53393(3) 0.02242(9) Uani 0.98 1 d P . .
I1B I 1.2798(18) 0.0024(12) 0.4621(14) 0.026(3) Uiso 0.02 1 d P . .
I2 I 1.17457(4) 0.35927(3) 0.74681(3) 0.02310(9) Uani 1 1 d . . .
I3 I 0.66441(5) 0.30471(3) 0.97588(3) 0.02713(9) Uani 1 1 d . . .
S1 S 1.03081(17) 0.30448(10) 0.40632(10) 0.0225(2) Uani 1 1 d . . .
N1 N 1.1206(8) 0.2082(4) 0.2382(4) 0.0383(12) Uani 1 1 d . . .
H1N H 1.1390 0.1397 0.2880 0.046 Uiso 1 1 calc R . .
N2 N 1.0799(7) 0.3954(4) 0.1700(4) 0.0303(10) Uani 1 1 d . . .
H2N H 1.0496 0.4656 0.1707 0.036 Uiso 1 1 calc R . .
C1 C 1.0768(6) 0.3027(4) 0.2665(4) 0.0210(9) Uani 1 1 d . . .
C2 C 1.1346(8) 0.2327(5) 0.1130(5) 0.0332(12) Uani 1 1 d . . .
H2A H 1.0306 0.1965 0.1053 0.040 Uiso 1 1 calc R . .
H2B H 1.2442 0.2035 0.0735 0.040 Uiso 1 1 calc R . .
C3 C 1.1396(9) 0.3678(5) 0.0618(5) 0.0336(12) Uani 1 1 d . . .
H3A H 1.2611 0.4032 0.0142 0.040 Uiso 1 1 calc R . .
H3B H 1.0581 0.3955 0.0121 0.040 Uiso 1 1 calc R . .
S2 S 0.75395(15) 0.42097(10) 0.60423(10) 0.0195(2) Uani 1 1 d . . .
N3 N 0.5705(6) 0.6133(4) 0.5461(4) 0.0241(8) Uani 1 1 d . . .
H3N H 0.5980 0.6183 0.4717 0.029 Uiso 1 1 calc R . .
N4 N 0.5567(6) 0.5428(4) 0.7334(4) 0.0244(8) Uani 1 1 d . . .
H4N H 0.5790 0.4967 0.7992 0.029 Uiso 1 1 calc R . .
C4 C 0.6218(6) 0.5318(4) 0.6284(4) 0.0185(9) Uani 1 1 d . . .
C5 C 0.4612(7) 0.6964(5) 0.5915(5) 0.0291(11) Uani 1 1 d . . .
H5A H 0.3440 0.6999 0.5767 0.035 Uiso 1 1 calc R . .
H5B H 0.5213 0.7768 0.5553 0.035 Uiso 1 1 calc R . .
C6 C 0.4429(8) 0.6421(6) 0.7247(5) 0.0357(13) Uani 1 1 d . . .
H6A H 0.4851 0.6997 0.7523 0.043 Uiso 1 1 calc R . .
H6B H 0.3182 0.6143 0.7719 0.043 Uiso 1 1 calc R . .
S3 S 0.82058(16) 0.11744(11) 0.73811(11) 0.0223(2) Uani 1 1 d . . .
N5 N 0.4844(6) 0.1043(5) 0.8763(4) 0.0327(10) Uani 1 1 d . . .
H5N H 0.5173 0.1429 0.9150 0.039 Uiso 1 1 calc R . .
N6 N 0.5056(6) 0.0306(5) 0.7410(4) 0.0344(11) Uani 1 1 d . . .
H6N H 0.5556 0.0049 0.6833 0.041 Uiso 1 1 calc R . .
C7 C 0.5946(7) 0.0832(4) 0.7845(4) 0.0223(9) Uani 1 1 d . . .
C8 C 0.3024(7) 0.0558(5) 0.9053(5) 0.0265(10) Uani 1 1 d . . .
H8A H 0.2157 0.1163 0.9098 0.032 Uiso 1 1 calc R . .
H8B H 0.2696 -0.0131 0.9810 0.032 Uiso 1 1 calc R . .
C9 C 0.3152(7) 0.0193(5) 0.7980(5) 0.0306(11) Uani 1 1 d . . .
H9A H 0.2658 -0.0630 0.8243 0.037 Uiso 1 1 calc R . .
H9B H 0.2523 0.0727 0.7441 0.037 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 0.0267(3) 0.0205(3) 0.0218(3) -0.0091(2) -0.0047(2) -0.0007(2)
Cu2 0.0340(3) 0.0232(3) 0.0216(3) -0.0116(2) -0.0091(2) 0.0093(2)
Cu3 0.0276(3) 0.0256(3) 0.0225(3) -0.0110(2) -0.0063(2) -0.0001(2)
I1 0.01835(15) 0.02653(17) 0.02965(19) -0.01762(14) -0.00866(13) 0.00468(12)
I2 0.02246(16) 0.02500(16) 0.02047(15) -0.00620(12) -0.00705(12) 0.00261(12)
I3 0.03232(18) 0.02913(17) 0.01892(16) -0.01087(13) -0.00255(13) -0.00294(13)
S1 0.0303(6) 0.0166(5) 0.0194(5) -0.0084(4) -0.0027(5) 0.0003(4)
N1 0.063(3) 0.020(2) 0.023(2) -0.0102(18) 0.003(2) 0.008(2)
N2 0.046(3) 0.025(2) 0.022(2) -0.0113(18) -0.011(2) 0.0074(19)
C1 0.019(2) 0.020(2) 0.024(2) -0.0094(18) -0.0034(18) -0.0014(17)
C2 0.036(3) 0.035(3) 0.029(3) -0.020(2) 0.000(2) -0.002(2)
C3 0.051(4) 0.030(3) 0.022(2) -0.016(2) -0.006(2) 0.007(2)
S2 0.0220(5) 0.0188(5) 0.0184(5) -0.0084(4) -0.0050(4) 0.0035(4)
N3 0.024(2) 0.026(2) 0.025(2) -0.0134(17) -0.0063(17) 0.0061(16)
N4 0.023(2) 0.030(2) 0.022(2) -0.0141(17) -0.0045(16) 0.0050(17)
C4 0.017(2) 0.021(2) 0.021(2) -0.0133(18) -0.0040(17) 0.0000(16)
C5 0.024(2) 0.023(2) 0.043(3) -0.019(2) -0.008(2) 0.0083(19)
C6 0.033(3) 0.040(3) 0.037(3) -0.023(3) -0.004(2) 0.013(2)
S3 0.0247(6) 0.0212(5) 0.0212(5) -0.0098(4) -0.0040(4) 0.0007(4)
N5 0.026(2) 0.048(3) 0.033(2) -0.028(2) -0.0039(19) -0.004(2)
N6 0.029(2) 0.048(3) 0.034(2) -0.028(2) -0.002(2) -0.008(2)
C7 0.027(2) 0.017(2) 0.020(2) -0.0041(17) -0.0048(19) 0.0001(18)
C8 0.023(2) 0.033(3) 0.022(2) -0.011(2) -0.0031(19) 0.001(2)
C9 0.027(3) 0.035(3) 0.030(3) -0.016(2) -0.002(2) -0.003(2)
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 S3 2.2998(14) . ?
Cu1 S1 2.3108(14) . ?
Cu1 I1B 2.362(13) 2_756 ?
Cu1 I1 2.6392(8) 2_756 ?
Cu1 I1 2.7134(9) . ?
Cu1 I1B 3.096(14) . ?
Cu2 S1 2.2894(14) . ?
Cu2 S2 2.3455(14) . ?
Cu2 S2 2.5695(15) 2_766 ?
Cu2 I2 2.5913(8) 2_766 ?
Cu2 Cu2 2.7292(14) 2_766 ?
Cu2 Cu3 2.9357(11) 2_766 ?
Cu3 S2 2.3454(14) . ?
Cu3 S3 2.3865(15) . ?
Cu3 I3 2.6236(9) . ?
Cu3 I2 2.6588(10) . ?
Cu3 Cu2 2.9357(11) 2_766 ?
I1 I1B 0.856(16) . ?
I1 Cu1 2.6392(8) 2_756 ?
I1B Cu1 2.362(13) 2_756 ?
I2 Cu2 2.5913(8) 2_766 ?
S1 C1 1.704(5) . ?
N1 C1 1.329(6) . ?
N1 C2 1.469(7) . ?
N1 H1N 0.8800 . ?
N2 C1 1.322(7) . ?
N2 C3 1.466(6) . ?
N2 H2N 0.8800 . ?
C2 C3 1.532(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
S2 C4 1.733(5) . ?
S2 Cu2 2.5695(15) 2_766 ?
N3 C4 1.301(7) . ?
N3 C5 1.470(6) . ?
N3 H3N 0.8800 . ?
N4 C4 1.330(6) . ?
N4 C6 1.468(7) . ?
N4 H4N 0.8800 . ?
C5 C6 1.532(8) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
S3 C7 1.725(5) . ?
N5 C7 1.337(7) . ?
N5 C8 1.466(7) . ?
N5 H5N 0.8800 . ?
N6 C7 1.307(7) . ?
N6 C9 1.455(7) . ?
N6 H6N 0.8800 . ?
C8 C9 1.547(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?