#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/06/4100610.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_4100610
loop_
_publ_author_name
'Zhang, Jie-Peng'
'Lin, Yan-Yong'
'Huang, Xiao-Chun'
'Chen, Xiao-Ming'
_publ_section_title
;
Copper(I) 1,2,4-Triazolates and Related Complexes:
Studies of the Solvothermal Ligand Reactions, Network
Topologies, and Photoluminescence Properties
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja042222t
_journal_year                    2005
_chemical_formula_sum            'C36 H24 Cl3 Cu6 N15'
_chemical_formula_weight         1154.29
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.667(2)
_cell_length_b                   10.4902(7)
_cell_length_c                   21.2886(15)
_cell_measurement_temperature    123(2)
_cell_volume                     7071.8(8)
_diffrn_ambient_temperature      123(2)
_exptl_crystal_density_diffrn    2.168
_cod_database_code               4100610
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'
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 0.119460(14) 0.52039(5) 0.45317(2) 0.02694(12) Uani 1 1 d . . .
Cu2 Cu 0.222954(15) 0.50690(5) 0.45068(2) 0.03385(14) Uani 1 1 d . . .
Cu3 Cu 0.196887(14) 0.73851(5) 0.34058(2) 0.02992(13) Uani 1 1 d . . .
Cl1 Cl 0.2500 0.7500 0.42528(7) 0.0253(3) Uani 1 2 d S . .
Cl2 Cl 0.17045(3) 0.51166(9) 0.36739(5) 0.0251(2) Uani 1 1 d . . .
N1 N 0.39984(9) 0.2671(3) 0.27915(14) 0.0196(7) Uani 1 1 d . . .
N2 N 0.44187(9) 0.2353(3) 0.28010(14) 0.0189(7) Uani 1 1 d . . .
N3 N 0.41895(8) 0.2455(3) 0.37952(15) 0.0199(7) Uani 1 1 d . . .
N4 N 0.27095(9) 0.4164(3) 0.41117(14) 0.0237(7) Uani 1 1 d . . .
N5 N 0.56839(9) 0.0898(3) 0.41695(14) 0.0212(7) Uani 1 1 d . . .
N6 N 0.02111(8) 0.9838(3) 0.51231(15) 0.0202(7) Uani 1 1 d . . .
N7 N 0.0000 1.0000 0.4121(2) 0.0209(10) Uani 1 2 d S . .
N8 N 0.14764(8) 0.8316(3) 0.37663(14) 0.0207(7) Uani 1 1 d . . .
C1 C 0.38795(10) 0.2730(3) 0.33961(18) 0.0190(7) Uani 1 1 d . . .
C2 C 0.45181(10) 0.2229(3) 0.34112(19) 0.0184(7) Uani 1 1 d . . .
C3 C 0.34613(10) 0.3148(3) 0.36148(16) 0.0187(7) Uani 1 1 d . . .
C4 C 0.33528(11) 0.2984(4) 0.42400(18) 0.0268(8) Uani 1 1 d . . .
H4A H 0.3533 0.2520 0.4514 0.032 Uiso 1 1 calc R . .
C5 C 0.29806(11) 0.3500(4) 0.44619(19) 0.0303(9) Uani 1 1 d . . .
H5A H 0.2913 0.3373 0.4892 0.036 Uiso 1 1 calc R . .
C6 C 0.28087(12) 0.4293(4) 0.35035(19) 0.0284(9) Uani 1 1 d . . .
H6A H 0.2619 0.4747 0.3239 0.034 Uiso 1 1 calc R . .
C7 C 0.31727(11) 0.3799(4) 0.32416(17) 0.0279(9) Uani 1 1 d . . .
H7A H 0.3226 0.3904 0.2805 0.033 Uiso 1 1 calc R . .
C8 C 0.49342(10) 0.1825(3) 0.36505(17) 0.0182(8) Uani 1 1 d . . .
C9 C 0.50007(10) 0.1826(4) 0.43005(18) 0.0236(9) Uani 1 1 d . . .
H9A H 0.4790 0.2141 0.4577 0.028 Uiso 1 1 calc R . .
C10 C 0.53763(10) 0.1363(4) 0.45331(19) 0.0277(8) Uani 1 1 d . . .
H10A H 0.5419 0.1375 0.4975 0.033 Uiso 1 1 calc R . .
C11 C 0.56216(11) 0.0928(4) 0.35503(18) 0.0249(9) Uani 1 1 d . . .
H11A H 0.5840 0.0628 0.3283 0.030 Uiso 1 1 calc R . .
C12 C 0.52542(11) 0.1376(3) 0.32785(17) 0.0241(8) Uani 1 1 d . . .
H12A H 0.5224 0.1373 0.2835 0.029 Uiso 1 1 calc R . .
C13 C 0.03190(10) 0.9743(3) 0.4516(2) 0.0170(7) Uani 1 1 d . . .
C14 C 0.07329(10) 0.9324(3) 0.42833(18) 0.0188(8) Uani 1 1 d . . .
C15 C 0.10528(10) 0.8858(4) 0.46641(17) 0.0259(8) Uani 1 1 d . . .
H15A H 0.1024 0.8876 0.5108 0.031 Uiso 1 1 calc R . .
C16 C 0.14164(10) 0.8365(4) 0.43880(18) 0.0265(9) Uani 1 1 d . . .
H16A H 0.1633 0.8047 0.4654 0.032 Uiso 1 1 calc R . .
C17 C 0.11717(11) 0.8802(4) 0.34024(19) 0.0286(9) Uani 1 1 d . . .
H17A H 0.1211 0.8800 0.2960 0.034 Uiso 1 1 calc R . .
C18 C 0.08037(11) 0.9305(4) 0.36406(17) 0.0233(9) Uani 1 1 d . . .
H18A H 0.0597 0.9642 0.3363 0.028 Uiso 1 1 calc R . .
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 N1 1.923(3) 15_455 ?
Cu1 N5 1.934(3) 13_455 ?
Cu1 Cl2 2.4393(11) . ?
Cu2 N2 1.958(3) 15_455 ?
Cu2 N4 1.980(3) . ?
Cu2 Cl2 2.4314(11) . ?
Cu2 Cl1 2.7440(6) . ?
Cu3 N6 1.951(3) 8_544 ?
Cu3 N8 1.994(3) . ?
Cu3 Cl1 2.4687(11) . ?
Cu3 Cl2 2.5864(10) . ?
Cl1 Cu3 2.4687(11) 14_565 ?
Cl1 Cu2 2.7440(6) 14_565 ?
N1 C1 1.342(5) . ?
N1 N2 1.372(4) . ?
N1 Cu1 1.923(3) 7_554 ?
N2 C2 1.343(5) . ?
N2 Cu2 1.958(3) 7_554 ?
N3 C1 1.330(4) . ?
N3 C2 1.344(5) . ?
N4 C5 1.333(5) . ?
N4 C6 1.339(5) . ?
N5 C11 1.333(4) . ?
N5 C10 1.337(4) . ?
N5 Cu1 1.934(3) 13_545 ?
N6 C13 1.341(5) . ?
N6 N6 1.379(5) 2_575 ?
N6 Cu3 1.951(3) 4 ?
N7 C13 1.341(5) 2_575 ?
N7 C13 1.341(5) . ?
N8 C16 1.338(5) . ?
N8 C17 1.338(5) . ?
C1 C3 1.470(4) . ?
C2 C8 1.475(4) . ?
C3 C4 1.385(5) . ?
C3 C7 1.390(5) . ?
C4 C5 1.380(5) . ?
C6 C7 1.381(5) . ?
C8 C12 1.370(5) . ?
C8 C9 1.400(5) . ?
C9 C10 1.377(4) . ?
C11 C12 1.382(5) . ?
C13 C14 1.469(5) . ?
C14 C15 1.386(5) . ?
C14 C18 1.387(5) . ?
C15 C16 1.393(4) . ?
C17 C18 1.376(5) . ?
