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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/4/10/06/4100611.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_4100611
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            'C20 H24 Cu2 N4 O10'
_chemical_formula_weight         607.51
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.579(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.4549(8)
_cell_length_b                   13.4937(10)
_cell_length_c                   8.6815(7)
_cell_measurement_temperature    220(2)
_cell_volume                     1203.93(16)
_diffrn_ambient_temperature      220(2)
_exptl_crystal_density_diffrn    1.676
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4100611
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Cu1 Cu 0.89307(3) 0.52166(2) 0.05448(3) 0.02758(12) Uani 1 1 d . . .
N1 N 0.7296(2) 0.58664(16) 0.1479(2) 0.0327(5) Uani 1 1 d . . .
N2 N 0.3673(3) 0.7802(2) 0.3153(3) 0.0581(8) Uani 1 1 d . . .
H2B H 0.3073 0.8062 0.3600 0.070 Uiso 1 1 calc R . .
H2C H 0.3825 0.8047 0.2277 0.070 Uiso 1 1 calc R . .
O1 O 0.4200(2) 0.66483(18) 0.5033(2) 0.0530(6) Uani 1 1 d . . .
O2 O 0.8094(2) 0.53140(15) -0.1663(2) 0.0450(5) Uani 1 1 d . . .
O3 O 0.9914(2) 0.49949(15) -0.2569(2) 0.0398(5) Uani 1 1 d . . .
O4 O 0.85132(18) 0.37810(14) 0.0519(2) 0.0374(4) Uani 1 1 d . . .
O5 O 1.03196(19) 0.34485(13) -0.0397(3) 0.0441(5) Uani 1 1 d . . .
C1 C 0.7365(3) 0.6794(2) 0.2019(3) 0.0386(6) Uani 1 1 d . . .
H1A H 0.8091 0.7182 0.1910 0.046 Uiso 1 1 calc R . .
C2 C 0.6420(3) 0.7207(2) 0.2728(3) 0.0385(6) Uani 1 1 d . . .
H2A H 0.6494 0.7869 0.3071 0.046 Uiso 1 1 calc R . .
C3 C 0.5363(2) 0.6645(2) 0.2931(3) 0.0324(6) Uani 1 1 d . . .
C4 C 0.5284(3) 0.5693(2) 0.2375(4) 0.0471(7) Uani 1 1 d . . .
H4A H 0.4579 0.5286 0.2493 0.057 Uiso 1 1 calc R . .
C5 C 0.6251(3) 0.5342(2) 0.1642(4) 0.0461(8) Uani 1 1 d . . .
H5A H 0.6169 0.4696 0.1232 0.055 Uiso 1 1 calc R . .
C6 C 0.4355(3) 0.7034(2) 0.3806(3) 0.0370(6) Uani 1 1 d . . .
C7 C 0.8733(3) 0.52146(18) -0.2748(3) 0.0337(6) Uani 1 1 d . . .
C8 C 0.8011(3) 0.5378(2) -0.4382(3) 0.0479(8) Uani 1 1 d . . .
H8A H 0.8599 0.5288 -0.5115 0.072 Uiso 1 1 calc R . .
H8B H 0.7663 0.6046 -0.4477 0.072 Uiso 1 1 calc R . .
H8C H 0.7302 0.4905 -0.4614 0.072 Uiso 1 1 calc R . .
C9 C 0.9312(3) 0.31905(19) 0.0076(3) 0.0323(6) Uani 1 1 d . . .
C10 C 0.9073(3) 0.2096(2) 0.0156(4) 0.0507(8) Uani 1 1 d . . .
H10A H 0.9761 0.1739 -0.0218 0.076 Uiso 1 1 calc R . .
H10B H 0.8242 0.1935 -0.0494 0.076 Uiso 1 1 calc R . .
H10C H 0.9062 0.1908 0.1232 0.076 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 O2 1.960(2) . ?
Cu1 O3 1.962(2) 3_765 ?
Cu1 O5 1.9780(19) 3_765 ?
Cu1 O4 1.9849(18) . ?
Cu1 N1 2.204(2) . ?
Cu1 Cu1 2.6480(6) 3_765 ?
N1 C5 1.331(3) . ?
N1 C1 1.334(4) . ?
N2 C6 1.326(4) . ?
O1 C6 1.223(3) . ?
O2 C7 1.258(3) . ?
O3 C7 1.252(3) . ?
O3 Cu1 1.962(2) 3_765 ?
O4 C9 1.264(3) . ?
O5 C9 1.248(3) . ?
O5 Cu1 1.9780(19) 3_765 ?
C1 C2 1.374(4) . ?
C2 C3 1.378(4) . ?
C3 C4 1.369(4) . ?
C3 C6 1.501(3) . ?
C4 C5 1.374(4) . ?
C7 C8 1.496(4) . ?
C9 C10 1.501(4) . ?
