#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/4/4300843.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_4300843
_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  'C17 H18 Cu3 I3 N4 S3'
_chemical_formula_weight  945.85
_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  8.0465(16)
_cell_length_b  13.454(3)
_cell_length_c  13.770(3)
_cell_angle_alpha  64.097(3)
_cell_angle_beta  79.996(4)
_cell_angle_gamma  81.448(4)
_cell_volume  1316.1(5)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  2.387
_diffrn_ambient_temperature  293(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 0.46039(10) 0.09369(6) 0.62380(6) 0.0468(2) Uani 1 1 d . . .
Cu2 Cu 0.20196(10) 0.10617(6) 0.48239(6) 0.0470(2) Uani 1 1 d . . .
Cu3 Cu 0.70142(10) 0.21425(6) 0.33241(6) 0.0462(2) Uani 1 1 d . . .
I1 I 0.36792(5) 0.15989(3) 0.77743(3) 0.04597(12) Uani 1 1 d . . .
I2 I 0.73381(6) 0.38413(3) 0.14733(3) 0.05737(14) Uani 1 1 d . . .
I3 I 0.93627(5) 0.24540(3) 0.45345(3) 0.03858(11) Uani 1 1 d . . .
S1 S 0.45392(16) 0.21967(10) 0.44482(10) 0.0302(3) Uani 1 1 d . . .
S2 S 0.23469(17) -0.03736(10) 0.65066(10) 0.0315(3) Uani 1 1 d . . .
S3 S 0.69465(17) -0.03080(10) 0.63928(10) 0.0317(3) Uani 1 1 d . . .
N11 N 0.4919(6) 0.4346(4) 0.3601(4) 0.0426(12) Uani 1 1 d . . .
H11A H 0.5736 0.4081 0.3235 0.051 Uiso 1 1 d R . .
N21 N -0.0290(6) 0.0601(4) 0.7310(4) 0.0369(11) Uani 1 1 d . . .
H21A H -0.0036 0.1100 0.6577 0.044 Uiso 1 1 d R . .
N31 N 0.5516(6) -0.1215(4) 0.8448(4) 0.0460(12) Uani 1 1 d . . .
H31A H 0.4820 -0.0632 0.8264 0.055 Uiso 1 1 d R . .
C11 C 0.4035(7) 0.3522(4) 0.4369(4) 0.0328(12) Uani 1 1 d . . .
C12 C 0.2728(7) 0.3810(5) 0.5044(5) 0.0422(14) Uani 1 1 d . . .
H12 H 0.2067 0.3272 0.5582 0.051 Uiso 1 1 d R . .
C13 C 0.2430(8) 0.4894(5) 0.4899(6) 0.0515(16) Uani 1 1 d . . .
H13 H 0.1570 0.5091 0.5344 0.062 Uiso 1 1 d R . .
C14 C 0.3412(9) 0.5715(5) 0.4090(6) 0.0537(17) Uani 1 1 d . . .
H14 H 0.3218 0.6448 0.3997 0.064 Uiso 1 1 d R . .
C15 C 0.4625(9) 0.5415(5) 0.3459(5) 0.0552(17) Uani 1 1 d . . .
H15 H 0.5283 0.5948 0.2910 0.066 Uiso 1 1 d R . .
C21 C 0.0841(6) -0.0288(4) 0.7542(4) 0.0299(11) Uani 1 1 d . . .
C22 C 0.0751(8) -0.1065(5) 0.8621(4) 0.0427(14) Uani 1 1 d . . .
H22 H 0.1510 -0.1693 0.8822 0.051 Uiso 1 1 d R . .
C23 C -0.0436(9) -0.0905(6) 0.9394(5) 0.0534(17) Uani 1 1 d . . .
H23 H -0.0488 -0.1425 1.0115 0.064 Uiso 1 1 d R . .
C24 C -0.1581(8) 0.0031(6) 0.9094(5) 0.0531(17) Uani 1 1 d . . .
H24 H -0.2402 0.0147 0.9608 0.064 Uiso 1 1 d R . .
C25 C -0.1466(8) 0.0771(6) 0.8051(5) 0.0493(16) Uani 1 1 d . . .
H25 H -0.2218 0.1403 0.7842 0.059 Uiso 1 1 d R . .
C31 C 0.6708(7) -0.1362(4) 0.7692(4) 0.0321(11) Uani 1 1 d . . .
C32 C 0.7718(8) -0.2346(5) 0.8033(5) 0.0540(17) Uani 1 1 d . . .
H32 H 0.8538 -0.2498 0.7539 0.065 Uiso 1 1 d R . .
C33 C 0.7510(11) -0.3098(6) 0.9095(6) 0.077(2) Uani 1 1 d . . .
H33 H 0.8215 -0.3751 0.9328 0.093 Uiso 1 1 d R . .
C34 C 0.6264(11) -0.2905(6) 0.9845(6) 0.073(2) Uani 1 1 d . . .
H34 H 0.6112 -0.3423 1.0566 0.087 Uiso 1 1 d R . .
C35 C 0.5295(9) -0.1946(6) 0.9497(5) 0.0612(19) Uani 1 1 d . . .
H35 H 0.4461 -0.1785 0.9979 0.073 Uiso 1 1 d R . .
N1 N 0.2082(13) 0.7069(8) 0.1393(8) 0.113(3) Uani 1 1 d . . .
C1 C 0.1512(17) 0.6319(10) 0.1634(9) 0.114(4) Uani 1 1 d . . .
C2 C 0.092(4) 0.5290(17) 0.1942(14) 0.37(2) Uani 1 1 d . . .
H2A H 0.1749 0.4699 0.2276 0.562 Uiso 1 1 d R . .
H2B H 0.0637 0.5241 0.1315 0.562 Uiso 1 1 d R . .
H2C H -0.0083 0.5232 0.2452 0.562 Uiso 1 1 d 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 0.0616(5) 0.0360(4) 0.0359(4) -0.0149(3) 0.0008(3) 0.0079(3)
Cu2 0.0542(5) 0.0445(4) 0.0346(4) -0.0171(3) 0.0005(3) 0.0129(3)
Cu3 0.0562(5) 0.0274(4) 0.0421(4) -0.0112(3) 0.0137(3) 0.0000(3)
I1 0.0572(3) 0.0429(2) 0.0423(2) -0.02606(19) 0.00709(18) -0.00670(18)
I2 0.0796(3) 0.0370(2) 0.0375(2) -0.00458(18) 0.0053(2) -0.0019(2)
I3 0.0349(2) 0.0366(2) 0.0446(2) -0.01912(17) -0.00535(16) 0.00313(15)
S1 0.0313(7) 0.0250(6) 0.0330(7) -0.0136(6) 0.0047(5) -0.0042(5)
S2 0.0355(7) 0.0256(6) 0.0298(6) -0.0122(6) 0.0067(5) -0.0025(5)
S3 0.0390(8) 0.0255(6) 0.0275(6) -0.0109(6) 0.0023(5) -0.0022(5)
N11 0.052(3) 0.023(2) 0.046(3) -0.012(2) 0.005(2) -0.006(2)
N21 0.034(3) 0.041(3) 0.034(2) -0.017(2) 0.002(2) -0.002(2)
N31 0.055(3) 0.038(3) 0.035(3) -0.012(2) 0.005(2) 0.004(2)
C11 0.035(3) 0.029(3) 0.036(3) -0.017(2) -0.006(2) 0.002(2)
C12 0.039(3) 0.043(3) 0.050(4) -0.029(3) -0.004(3) 0.003(3)
C13 0.046(4) 0.050(4) 0.068(4) -0.040(4) -0.007(3) 0.013(3)
C14 0.070(5) 0.032(3) 0.065(4) -0.029(3) -0.011(4) 0.007(3)
C15 0.082(5) 0.027(3) 0.051(4) -0.013(3) -0.002(3) -0.009(3)
C21 0.030(3) 0.030(3) 0.035(3) -0.019(2) 0.002(2) -0.006(2)
C22 0.047(4) 0.039(3) 0.035(3) -0.015(3) 0.008(3) -0.001(3)
C23 0.067(5) 0.054(4) 0.035(3) -0.018(3) 0.012(3) -0.016(3)
C24 0.049(4) 0.072(5) 0.045(4) -0.037(4) 0.008(3) -0.002(3)
C25 0.039(4) 0.061(4) 0.049(4) -0.031(3) 0.002(3) 0.007(3)
C31 0.037(3) 0.031(3) 0.027(3) -0.013(2) 0.000(2) -0.003(2)
C32 0.055(4) 0.045(4) 0.042(3) -0.009(3) 0.000(3) 0.017(3)
C33 0.090(6) 0.047(4) 0.057(4) 0.002(4) -0.003(4) 0.026(4)
C34 0.096(6) 0.059(5) 0.033(4) 0.001(3) 0.005(4) 0.002(4)
C35 0.069(5) 0.066(5) 0.036(3) -0.017(3) 0.009(3) 0.003(4)
N1 0.139(8) 0.094(7) 0.105(7) -0.040(6) -0.004(6) -0.026(6)
C1 0.180(12) 0.088(8) 0.073(7) -0.012(6) -0.036(7) -0.051(8)
C2 0.76(6) 0.26(2) 0.138(15) -0.009(14) -0.08(2) -0.37(3)
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 2.3005(15) . y
Cu1 S1 2.3060(15) . y
Cu1 S2 2.5871(16) . y
Cu1 I1 2.5932(9) . y
Cu1 Cu2 3.0268(12) . y
Cu1 N31 3.261(5) . y
Cu1 Cu3 3.8778(12) . y
Cu1 Cu2 4.0782(11) 2_656 y
Cu1 S2 4.4277(16) 2_656 y
Cu1 S1 4.6402(17) 2_656 y
Cu1 Cu1 4.9662(16) 2_656 y
Cu2 S3 2.2970(14) 2_656 y
Cu2 S2 2.3062(15) . y
Cu2 S1 2.5643(16) . y
Cu2 I3 2.5867(9) 1_455 y
Cu2 N21 3.440(4) . y
Cu2 Cu1 4.0782(11) 2_656 y
Cu2 Cu3 4.3314(13) . y
Cu2 S1 4.6265(16) 2_656 y
Cu2 S2 4.7021(17) 2_656 y
Cu2 Cu2 5.1888(17) 2_656 y
Cu3 S2 2.2750(15) 2_656 y
Cu3 S1 2.3134(15) . y
Cu3 I2 2.5776(9) . y
Cu3 I3 2.9094(10) . y
Cu3 N11 3.324(5) . y
Cu3 S3 4.0656(16) . y
I3 Cu2 2.5867(9) 1_655 y
S1 C11 1.728(5) . ?
S1 S2 3.7240(18) 2_656 y
S1 S3 3.7755(19) . y
S1 S2 3.8232(19) . y
S1 Cu2 4.6265(16) 2_656 y
S1 Cu1 4.6402(17) 2_656 y
S1 S1 5.389(3) 2_656 y
S2 C21 1.737(5) . ?
S2 Cu3 2.2750(15) 2_656 y
S2 S3 3.690(2) . y
S2 S1 3.7240(18) 2_656 y
S2 Cu1 4.4277(16) 2_656 y
S2 Cu2 4.7021(17) 2_656 y
S2 S2 5.285(3) 2_656 y
S3 C31 1.731(5) . ?
S3 Cu2 2.2970(14) 2_656 y
S3 S1 3.6308(19) 2_656 y
S3 S2 3.643(2) 2_656 y
N11 C11 1.343(7) . ?
N11 C15 1.354(7) . ?
N11 H11A 0.8854 . ?
N21 C25 1.340(7) . ?
N21 C21 1.343(6) . ?
N21 H21A 0.9419 . ?
N31 C35 1.343(8) . ?
N31 C31 1.348(7) . ?
N31 H31A 0.8595 . ?
C11 C12 1.406(7) . ?
C12 C13 1.371(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.402(9) . ?
C13 H13 0.9299 . ?
C14 C15 1.329(9) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C21 C22 1.390(7) . ?
C22 C23 1.370(8) . ?
C22 H22 0.9301 . ?
C23 C24 1.393(9) . ?
C23 H23 0.9300 . ?
C24 C25 1.339(9) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C31 C32 1.380(7) . ?
C32 C33 1.364(9) . ?
C32 H32 0.9300 . ?
C33 C34 1.392(10) . ?
C33 H33 0.9300 . ?
C34 C35 1.339(10) . ?
C34 H34 0.9299 . ?
C35 H35 0.9299 . ?
N1 C1 1.063(11) . ?
C1 C2 1.392(17) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9599 . ?
C2 H2C 0.9600 . ?