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#$Date: 2016-03-21 16:44:31 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178752 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/06/4100607.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_4100607
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 H20 N10 Ni'
_chemical_formula_weight         507.21
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 112.3320(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.4679(8)
_cell_length_b                   6.9798(3)
_cell_length_c                   19.2699(9)
_cell_measurement_temperature    123(2)
_cell_volume                     2173.22(17)
_diffrn_ambient_temperature      123(2)
_exptl_crystal_density_diffrn    1.550
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4100607
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Ni1 Ni 0.0000 0.5000 0.5000 0.01455(9) Uani 1 2 d S . .
N1 N 0.10061(8) 0.53631(18) 0.57954(7) 0.0171(2) Uani 1 1 d . . .
N2 N 0.14866(7) 0.82472(18) 0.54485(7) 0.0172(2) Uani 1 1 d . . .
N3 N 0.01956(8) 0.72093(18) 0.45467(7) 0.0165(2) Uani 1 1 d . . .
N4 N 0.37428(8) 0.70681(18) 0.79172(7) 0.0210(3) Uani 1 1 d . . .
N5 N 0.09517(9) 1.3304(2) 0.34860(8) 0.0291(3) Uani 1 1 d . . .
C1 C 0.08220(8) 0.8395(2) 0.47966(8) 0.0153(3) Uani 1 1 d . . .
C2 C 0.15419(9) 0.6761(2) 0.59049(8) 0.0159(3) Uani 1 1 d . . .
C3 C 0.08551(9) 1.01248(19) 0.43462(8) 0.0160(3) Uani 1 1 d . . .
C4 C 0.01459(9) 1.1008(2) 0.38480(8) 0.0199(3) Uani 1 1 d . . .
H4A H -0.0387 1.0551 0.3791 0.024 Uiso 1 1 calc R . .
C5 C 0.02273(10) 1.2567(2) 0.34346(9) 0.0250(3) Uani 1 1 d . . .
H5A H -0.0264 1.3147 0.3094 0.030 Uiso 1 1 calc R . .
C6 C 0.16282(11) 1.2465(3) 0.39789(10) 0.0292(4) Uani 1 1 d . . .
H6A H 0.2152 1.2974 0.4032 0.035 Uiso 1 1 calc R . .
C7 C 0.16154(10) 1.0901(2) 0.44180(9) 0.0227(3) Uani 1 1 d . . .
H7A H 0.2117 1.0370 0.4762 0.027 Uiso 1 1 calc R . .
C8 C 0.23063(9) 0.6818(2) 0.66098(8) 0.0163(3) Uani 1 1 d . . .
C9 C 0.23026(9) 0.6265(2) 0.73012(8) 0.0192(3) Uani 1 1 d . . .
H9A H 0.1811 0.5794 0.7342 0.023 Uiso 1 1 calc R . .
C10 C 0.30308(9) 0.6411(2) 0.79332(8) 0.0206(3) Uani 1 1 d . . .
H10A H 0.3022 0.6022 0.8402 0.025 Uiso 1 1 calc R . .
C11 C 0.37401(9) 0.7593(2) 0.72475(9) 0.0214(3) Uani 1 1 d . . .
H11A H 0.4242 0.8048 0.7224 0.026 Uiso 1 1 calc R . .
C12 C 0.30446(9) 0.7511(2) 0.65866(8) 0.0184(3) Uani 1 1 d . . .
H12A H 0.3071 0.7920 0.6126 0.022 Uiso 1 1 calc R . .
H3 H -0.0136(12) 0.752(3) 0.4136(11) 0.019(5) Uiso 1 1 d . . .
H1 H 0.1137(11) 0.460(3) 0.6132(11) 0.016(4) 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 1.8588(12) . ?
Ni1 N1 1.8588(12) 5_566 ?
Ni1 N3 1.8666(12) 5_566 ?
Ni1 N3 1.8666(12) . ?
N1 C2 1.3122(19) . ?
N2 C2 1.3397(18) . ?
N2 C1 1.3522(18) . ?
N3 C1 1.3091(18) . ?
N4 C10 1.337(2) . ?
N4 C11 1.340(2) . ?
N5 C5 1.334(2) . ?
N5 C6 1.337(2) . ?
C1 C3 1.5006(19) . ?
C2 C8 1.5005(18) . ?
C3 C4 1.390(2) . ?
C3 C7 1.392(2) . ?
C4 C5 1.388(2) . ?
C6 C7 1.386(2) . ?
C8 C9 1.389(2) . ?
C8 C12 1.394(2) . ?
C9 C10 1.391(2) . ?
C11 C12 1.388(2) . ?
