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#$Date: 2022-09-15 02:29:21 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277856 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/06/4100674.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_4100674
loop_
_publ_author_name
' Toshiya Hozumi '
' Kazuhito Hashimoto '
' Ohkoshi Shin-ichi '
_publ_section_title
;
Electrochemical synthesis, crystal structure, and photomagnetic properties
 of a three-dimensional cyano-bridged copper-molybdenum complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja044107o
_journal_year                    2005
_chemical_formula_moiety         'Cs2, Cu7, 4(C8 Mo N8), 6(H2 O)'
_chemical_formula_sum            'C32 H12 Cs2 Cu7 Mo4 N32 O6'
_chemical_formula_weight         2035.04
_space_group_IT_number           139
_space_group_name_Hall           '-I 4 2'
_space_group_name_H-M_alt        'I 4/m m m'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      139
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   7.2444(9)
_cell_length_b                   7.2444(9)
_cell_length_c                   28.417(5)
_cell_measurement_temperature    123.2
_cell_volume                     1491.4(4)
_exptl_crystal_density_diffrn    2.266
_cod_database_code               4100674
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 -x,y,z
4 x,-y,z
5 -y,x,z
6 y,-x,z
7 y,x,z
8 -y,-x,z
9 -x,-y,-z
10 x,y,-z
11 x,-y,-z
12 -x,y,-z
13 y,-x,-z
14 -y,x,-z
15 -y,-x,-z
16 y,x,-z
17 1/2+x,1/2+y,1/2+z
18 1/2-x,1/2-y,1/2+z
19 1/2-x,1/2+y,1/2+z
20 1/2+x,1/2-y,1/2+z
21 1/2-y,1/2+x,1/2+z
22 1/2+y,1/2-x,1/2+z
23 1/2+y,1/2+x,1/2+z
24 1/2-y,1/2-x,1/2+z
25 1/2-x,1/2-y,1/2-z
26 1/2+x,1/2+y,1/2-z
27 1/2+x,1/2-y,1/2-z
28 1/2-x,1/2+y,1/2-z
29 1/2+y,1/2-x,1/2-z
30 1/2-y,1/2+x,1/2-z
31 1/2-y,1/2-x,1/2-z
32 1/2+y,1/2+x,1/2-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
Cs1 Cs 0.0000 0.5000 0.2500 0.0260(1) Uani 0.50 8 d SP . .
Mo1 Mo 0.0000 0.0000 0.13195(2) 0.01488(8) Uani 1.00 8 d S . .
Cu1 Cu 0.0000 0.0000 0.32723(3) 0.0158(1) Uani 1.00 8 d S . .
Cu2 Cu 0.0547(5) 0.5000 0.0000 0.056(1) Uani 0.375 4 d SP . .
O1 O 0.0000 0.0000 0.4272(5) 0.188(4) Uani 1.00 8 d S . .
O2 O 0.372(4) 0.3717 0.0000 0.110(6) Uani 0.25 4 d SP . .
N1 N -0.1918(4) 0.1918 0.3349(1) 0.0269(4) Uani 1.00 2 d S . .
N2 N 0.054(2) 0.318(1) 0.0492(2) 0.071(4) Uani 0.375 1 d P . .
N3 N 0.0000 0.0000 0.2486(3) 0.0274(9) Uani 1.00 8 d S . .
C1 C -0.2010(4) 0.2010 0.1536(1) 0.0201(4) Uani 1.00 2 d S . .
C2 C 0.041(2) 0.206(1) 0.0779(2) 0.044(3) Uani 0.375 1 d P . .
C3 C 0.0000 0.0000 0.2083(3) 0.024(1) Uani 1.00 8 d S . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cs(1) Cs(1) 5.1226(3) . 5_555 yes
Cs(1) Cs(1) 5.1226(3) . 5_565 yes
Cs(1) Cs(1) 5.1226(3) . 5_655 yes
Cs(1) Cs(1) 5.1226(3) . 5_665 yes
Cs(1) N(1) 3.568(2) . . yes
Cs(1) N(1) 3.568(2) . 3_555 yes
Cs(1) N(1) 3.568(2) . 26_555 yes
Cs(1) N(1) 3.568(2) . 27_555 yes
Cs(1) N(1) 3.568(2) . 25_455 yes
Cs(1) N(1) 3.568(2) . 28_455 yes
Cs(1) N(1) 3.568(2) . 2_565 yes
Cs(1) N(1) 3.568(2) . 4_565 yes
Cs(1) N(3) 3.6224(1) . . yes
Cs(1) N(3) 3.6224(5) . 25_555 yes
Cs(1) N(3) 3.6224(5) . 25_455 yes
Cs(1) N(3) 3.6224(1) . 1_565 yes
Mo(1) C(1) 2.148(4) . . yes
Mo(1) C(1) 2.148(4) . 2_555 yes
Mo(1) C(1) 2.148(4) . 3_555 yes
Mo(1) C(1) 2.148(4) . 4_555 yes
Mo(1) C(2) 2.162(8) . . yes
Mo(1) C(2) 2.162(8) . 2_555 yes
Mo(1) C(2) 2.162(8) . 3_555 yes
Mo(1) C(2) 2.162(8) . 4_555 yes
Mo(1) C(2) 2.162(8) . 5_555 yes
Mo(1) C(2) 2.162(8) . 6_555 yes
Mo(1) C(2) 2.162(8) . 7_555 yes
Mo(1) C(2) 2.162(8) . 8_555 yes
Mo(1) C(3) 2.171(9) . . yes
Cu(1) N(1) 1.977(4) . . yes
Cu(1) N(1) 1.977(4) . 2_555 yes
Cu(1) N(1) 1.977(4) . 3_555 yes
Cu(1) N(1) 1.977(4) . 4_555 yes
Cu(1) N(3) 2.233(7) . . yes
Cu(2) N(2) 1.923(8) . . yes
Cu(2) N(2) 1.923(8) . 10_555 yes
Cu(2) N(2) 1.923(8) . 4_565 yes
Cu(2) N(2) 1.923(8) . 11_565 yes
N(1) C(1) 1.147(5) . 25_455 yes
N(2) C(2) 1.15(1) . . yes
N(3) C(3) 1.15(1) . . yes
