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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/06/4100608.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_4100608
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            'C24 H24 N10 Ni O2'
_chemical_formula_weight         543.24
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                81.852(3)
_cell_angle_beta                 73.411(3)
_cell_angle_gamma                82.154(3)
_cell_formula_units_Z            1
_cell_length_a                   6.9193(10)
_cell_length_b                   9.4382(13)
_cell_length_c                   9.7675(14)
_cell_measurement_temperature    423(2)
_cell_volume                     602.04(15)
_diffrn_ambient_temperature      123(2)
_exptl_crystal_density_diffrn    1.498
_cod_database_code               4100608
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Ni1 Ni 0.0000 0.0000 0.5000 0.01226(12) Uani 1 2 d S . .
O1W O 0.2758(2) -0.25696(18) 0.75308(16) 0.0207(3) Uani 1 1 d . . .
N1 N -0.0831(2) -0.12118(17) 0.66673(17) 0.0153(3) Uani 1 1 d . . .
N4 N -0.3479(2) -0.47474(17) 1.09755(17) 0.0169(3) Uani 1 1 d . . .
N2 N -0.4376(2) -0.04814(16) 0.74200(16) 0.0141(3) Uani 1 1 d . . .
N3 N -0.2623(2) 0.09122(17) 0.53390(17) 0.0145(3) Uani 1 1 d . . .
N5 N -0.9913(3) 0.33126(19) 0.6606(2) 0.0249(4) Uani 1 1 d . . .
C2 C -0.4250(3) 0.06253(19) 0.63605(19) 0.0136(3) Uani 1 1 d . . .
C7 C -0.1840(3) -0.3843(2) 0.8551(2) 0.0154(4) Uani 1 1 d . . .
C3 C -0.2961(3) -0.25126(19) 0.87228(19) 0.0135(3) Uani 1 1 d . . .
C4 C -0.4379(3) -0.2332(2) 1.0039(2) 0.0157(4) Uani 1 1 d . . .
C1 C -0.2663(3) -0.13252(19) 0.75084(19) 0.0133(3) Uani 1 1 d . . .
C5 C -0.4580(3) -0.3467(2) 1.1127(2) 0.0170(4) Uani 1 1 d . . .
C6 C -0.2149(3) -0.4912(2) 0.9695(2) 0.0162(4) Uani 1 1 d . . .
C12 C -0.6332(3) 0.2827(2) 0.5518(2) 0.0213(4) Uani 1 1 d . . .
C8 C -0.6217(3) 0.15674(19) 0.64339(19) 0.0147(4) Uani 1 1 d . . .
C9 C -0.7996(3) 0.1213(2) 0.7447(2) 0.0194(4) Uani 1 1 d . . .
C11 C -0.8190(3) 0.3654(2) 0.5644(2) 0.0245(4) Uani 1 1 d . . .
C10 C -0.9775(3) 0.2106(2) 0.7483(2) 0.0246(4) Uani 1 1 d . . .
H1 H -0.799(3) 0.040(2) 0.808(2) 0.020(6) Uiso 1 1 d . . .
H2 H -0.556(4) -0.337(2) 1.207(3) 0.022(6) Uiso 1 1 d . . .
H3 H -0.141(3) -0.579(2) 0.958(2) 0.013(5) Uiso 1 1 d . . .
H4 H -0.518(3) -0.144(2) 1.024(2) 0.016(5) Uiso 1 1 d . . .
H5 H -0.284(4) 0.153(3) 0.478(3) 0.021(6) Uiso 1 1 d . . .
H6 H -0.093(3) -0.399(2) 0.772(2) 0.013(5) Uiso 1 1 d . . .
H7 H -0.517(4) 0.315(2) 0.480(2) 0.020(6) Uiso 1 1 d . . .
H9 H 0.348(4) -0.201(3) 0.760(3) 0.029(7) Uiso 1 1 d . . .
H10 H -1.100(4) 0.183(3) 0.818(3) 0.032(7) Uiso 1 1 d . . .
H11 H -0.830(4) 0.452(3) 0.505(3) 0.033(7) Uiso 1 1 d . . .
H12 H -0.004(4) -0.173(3) 0.698(3) 0.020(6) Uiso 1 1 d . . .
H13 H 0.314(4) -0.329(4) 0.780(3) 0.043(9) Uiso 1 1 d . . .
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
Ni1 N1 1.8460(16) . ?
Ni1 N1 1.8460(16) 2_556 ?
Ni1 N3 1.8591(16) . ?
Ni1 N3 1.8591(16) 2_556 ?
N1 C1 1.308(2) . ?
N4 C6 1.340(3) . ?
N4 C5 1.341(2) . ?
N2 C1 1.352(2) . ?
N2 C2 1.355(2) . ?
N3 C2 1.304(2) . ?
N5 C10 1.335(3) . ?
N5 C11 1.337(3) . ?
C2 C8 1.510(2) . ?
C7 C6 1.384(3) . ?
C7 C3 1.388(3) . ?
C3 C4 1.393(3) . ?
C3 C1 1.501(2) . ?
C4 C5 1.389(3) . ?
C12 C8 1.391(3) . ?
C12 C11 1.393(3) . ?
C8 C9 1.389(3) . ?
C9 C10 1.388(3) . ?
