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#$Date: 2022-09-15 14:08:19 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277870 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/00/7100026.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_7100026
loop_
_publ_author_name
'Neil Robertson'
A.Kuni
'Stewart J. Clark'
'Hengbo Cui.'
'Wataru Fujita'
'Hayao Kobayahi'
'S.S. Staniland'
'Yoshikatsu Umezono'
_publ_section_title
;
A unique new multiband molecular conductor:
[BDTA][Ni(dmit)2]2
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b502783g
_journal_year                    2005
_chemical_formula_moiety         'C9 H4 N0.50 Ni S11 '
_chemical_formula_sum            'C9 H4 N0.5 Ni S11'
_chemical_formula_weight         530.49
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                99.707(5)
_cell_angle_beta                 91.077(5)
_cell_angle_gamma                115.569(6)
_cell_formula_units_Z            2
_cell_length_a                   6.454(4)
_cell_length_b                   7.448(4)
_cell_length_c                   19.603(10)
_cell_measurement_temperature    293.1
_cell_volume                     833.5(8)
_exptl_crystal_density_diffrn    2.114
_cod_original_formula_sum        'C9 H4 N0.50 Ni S11 '
_cod_database_code               7100026
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -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
Ni(1) Ni 0.2017(4) 0.2731(4) 0.06086(12) 0.0263(4) Uani 1.00 1 d . . .
S(1) S 0.0083(5) 0.2525(6) -0.0335(2) 0.0339(12) Uani 1.00 1 d . . .
S(2) S 0.4623(6) 0.2255(6) 0.0045(2) 0.0308(11) Uani 1.00 1 d . . .
S(3) S 0.0991(5) 0.1985(6) -0.1834(2) 0.0341(11) Uani 1.00 1 d . . .
S(4) S 0.5196(6) 0.1677(6) -0.1487(2) 0.0377(12) Uani 1.00 1 d . . .
S(5) S 0.3707(7) 0.1337(7) -0.2964(2) 0.0557(13) Uani 1.00 1 d . . .
S(6) S -0.0549(5) 0.3343(6) 0.1163(2) 0.0341(11) Uani 1.00 1 d . . .
S(7) S 0.3900(5) 0.2853(5) 0.1553(2) 0.0304(11) Uani 1.00 1 d . . .
S(8) S -0.1094(6) 0.4039(6) 0.2704(2) 0.0408(12) Uani 1.00 1 d . . .
S(9) S 0.2852(6) 0.3400(6) 0.3056(2) 0.0427(12) Uani 1.00 1 d . . .
S(10) S 0.0161(9) 0.4230(8) 0.4180(2) 0.071(2) Uani 1.00 1 d . . .
S(11) S 0.311(2) 0.218(2) 0.5361(5) 0.064(3) Uiso 0.50 1 d P . .
S(12) S 0.163(2) -0.046(2) 0.4202(5) 0.062(3) Uiso 0.50 1 d P . .
N(1) N 0.378(5) 0.149(5) 0.470(2) 0.073(9) Uiso 0.50 1 d P . .
C(1) C 0.173(2) 0.219(2) -0.0956(7) 0.030(5) Uani 1.00 1 d . . .
C(2) C 0.371(2) 0.208(2) -0.0788(8) 0.034(4) Uani 1.00 1 d . . .
C(3) C 0.333(2) 0.164(2) -0.2156(8) 0.040(5) Uani 1.00 1 d . . .
C(4) C 0.036(2) 0.355(2) 0.2014(6) 0.022(4) Uani 1.00 1 d . . .
C(5) C 0.227(2) 0.331(2) 0.2167(6) 0.028(4) Uani 1.00 1 d . . .
C(6) C 0.063(2) 0.390(2) 0.3365(7) 0.037(5) Uani 1.00 1 d . . .
C(7) C -0.066(5) -0.088(7) 0.468(3) 0.0471 Uiso 0.50 1 d P . .
C(8) C -0.283(5) -0.265(5) 0.451(2) 0.0380 Uiso 0.50 1 d P . .
C(9) C -0.422(6) -0.219(6) 0.509(2) 0.0699 Uiso 0.50 1 d P . .
C(10) C -0.349(4) -0.075(4) 0.570(1) 0.0380 Uiso 0.50 1 d P . .
C(11) C -0.089(5) 0.103(5) 0.593(2) 0.0380 Uiso 0.50 1 d P . .
C(12) C 0.019(5) 0.064(7) 0.532(2) 0.0380 Uiso 0.50 1 d P . .
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
Ni(1) S(1) 2.157(4) ? . .
Ni(1) S(2) 2.151(5) ? . .
Ni(1) S(6) 2.164(5) ? . .
Ni(1) S(7) 2.163(4) ? . .
S(1) C(1) 1.69(1) ? . .
S(2) C(2) 1.69(2) ? . .
S(3) C(1) 1.74(1) ? . .
S(3) C(3) 1.75(2) ? . .
S(4) C(2) 1.75(2) ? . .
S(4) C(3) 1.75(2) ? . .
S(5) C(3) 1.60(2) ? . .
S(6) C(4) 1.72(1) ? . .
S(7) C(5) 1.70(1) ? . .
S(8) C(4) 1.74(1) ? . .
S(8) C(6) 1.74(2) ? . .
S(9) C(5) 1.76(1) ? . .
S(9) C(6) 1.72(2) ? . .
S(10) C(6) 1.63(1) ? . .
S(11) N(1) 1.46(3) ? . .
S(11) C(7) 1.44(3) ? . 55602
S(11) C(8) 0.49(4) ? . 55602
S(11) C(9) 1.15(4) ? . 55602
S(11) C(12) 1.72(3) ? . .
S(12) N(1) 1.65(3) ? . .
S(12) C(7) 1.71(4) ? . .
S(12) C(10) 1.14(2) ? . 55602
S(12) C(11) 0.51(2) ? . 55602
S(12) C(12) 1.50(4) ? . 55602
N(1) C(9) 0.57(5) ? . 55602
N(1) C(10) 0.84(4) ? . 55602
C(1) C(2) 1.35(2) ? . .
C(4) C(5) 1.36(2) ? . .
C(7) S(11) 1.44(3) ? . 55602
C(7) C(7) 1.56(6) ? . 55602
C(7) C(8) 1.43(4) ? . .
C(7) C(11) 1.60(6) ? . 55602
C(7) C(12) 1.45(6) ? . .
C(7) C(12) 0.28(4) ? . 55602
C(8) S(11) 0.49(4) ? . 55602
C(8) C(9) 1.54(5) ? . .
C(8) C(12) 1.69(4) ? . 55602
C(9) S(11) 1.15(4) ? . 55602
C(9) N(1) 0.57(4) ? . 55602
C(9) C(10) 1.38(4) ? . .
C(10) S(12) 1.14(2) ? . 55602
C(10) N(1) 0.84(4) ? . 55602
C(10) C(11) 1.62(3) ? . .
C(11) S(12) 0.51(3) ? . 55602
C(11) C(7) 1.60(6) ? . 55602
C(11) C(12) 1.45(5) ? . .
C(12) S(11) 1.72(3) ? . .
C(12) S(12) 1.50(4) ? . 55602
C(12) C(7) 1.45(6) ? . .
C(12) C(7) 0.28(4) ? . 55602
C(12) C(8) 1.69(4) ? . 55602
C(12) C(11) 1.45(5) ? . .
C(12) C(12) 1.38(6) ? . 55602
