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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/4/10/05/4100542.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_4100542
loop_
_publ_author_name
'Mari Sasaki'
'Shinya Takaishi'
'Hitoshi Miyasaka'
'Ken-ichi Sugiura'
'Masahiro Yamashita'
_publ_section_title
;
Novel Quasi-One-Dimensional Halogen-Bridged
PtII-PtIV Mixed-Valence Compounds with Magnetic
Counter-anions, {[Pt(en)2][PtX2(en)2]}3{(MX5)X3}2 12H2O
(M=Co2+, Mn2+, and Fe2+; X=Cl- and Br-)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C6 H20 Br3 N4 Ni'
_chemical_formula_sum            'C6 H20 Br3 N4 Ni'
_chemical_formula_weight         446.66
_space_group_IT_number           23
_space_group_name_Hall           'I 2 2'
_space_group_name_H-M_alt        'I 2 2 2'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      23
_symmetry_space_group_name_Hall  'I 2 2'
_symmetry_space_group_name_H-M   'I 2 2 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.35(3)
_cell_length_b                   5.110(7)
_cell_length_c                   6.988(10)
_cell_measurement_temperature    121.1
_cell_volume                     691.1(17)
_exptl_crystal_density_diffrn    2.146
_cod_database_code               4100542
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 1/2+X,1/2+Y,1/2+Z
6 1/2+X,1/2-Y,1/2-Z
7 1/2-X,1/2+Y,1/2-Z
8 1/2-X,1/2-Y,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
Br(1) Br 0.0000 0.0000 0.0000 0.0175(3) Uani 1.00 4 d S . .
Br(2) Br 0.10464(3) 0.0000 0.5000 0.0215(2) Uani 1.00 2 d S . .
Ni(1) Ni 0.0000 0.5000 0.0000 0.0146(3) Uani 1.00 4 d S . .
N(1) N 0.0730(2) 0.490(2) 0.1891(6) 0.0211(10) Uani 1.00 1 d . . .
C(1) C 0.1409(3) 0.4335(10) 0.0974(9) 0.032(2) Uani 1.00 1 d . . .
C(2) C 0.2015(5) 0.506(5) 0.197(2) 0.036(3) Uani 0.50 1 d P . .
H(1) H 0.2141 0.6813 0.1624 0.043 Uiso 1.00 1 c R . .
H(2) H 0.2383 0.3885 0.1628 0.043 Uiso 1.00 1 c R . .
H(3) H 0.1933 0.4963 0.3319 0.043 Uiso 1.00 1 c R . .
H(4) H 0.0751 0.6452 0.2499 0.025 Uiso 1.00 1 c R . .
H(5) H 0.0635 0.3659 0.2765 0.025 Uiso 1.00 1 c R . .
H(6) H 0.1431 0.2443 0.0751 0.038 Uiso 1.00 1 c R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Br(1) Ni(1) 2.56(9) ? . 54501
Br(1) Ni(1) 2.56(9) ? . .
Ni(1) Br(1) 2.56(9) ? . 56501
Ni(1) Br(1) 2.56(9) ? . 56502
Ni(1) Br(1) 2.56(9) ? . 56503
Ni(1) Br(1) 2.56(9) ? . 56504
Ni(1) N(1) 1.934(4) ? . .
Ni(1) N(1) 1.934(4) ? . 56502
Ni(1) N(1) 1.934(4) ? . 55503
Ni(1) N(1) 1.934(4) ? . 56504
N(1) C(1) 1.491(7) ? . .
C(1) C(1) 1.521(8) ? . 56502
C(1) C(2) 1.41(1) ? . .
N(1) H(4) 0.9000 ? . .
N(1) H(5) 0.9000 ? . .
C(1) H(6) 0.9800 ? . .
C(2) H(1) 0.9600 ? . .
C(2) H(2) 0.9599 ? . .
C(2) H(3) 0.9600 ? . .
