#------------------------------------------------------------------------------
#$Date: 2016-06-27 13:47:52 +0200 (lun 27 de jun de 2016) $
#$Revision: 183976 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/10/8101026.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_8101026
loop_
_publ_author_name
'Hassani, Kamal'
'Marsch, Michael'
'Harms, Klaus'
'Boche, Gernot'
_publ_section_title
;
Crystal structure of 2-(1,3-dimethylbenzotriazolium) nickeltetrabromide, 
(C₈H₁₀N₃)₂NiBr₄
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              425
_journal_page_last               426
_journal_paper_doi               10.1524/ncrs.2001.216.14.447
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         'Br4 Ni, 2(C8 H10 N3)'
_chemical_formula_structural     '2(C8 H10 N3) NiBr4'
_chemical_formula_sum            'C16 H20 Br4 N6 Ni'
_chemical_formula_weight         674.73
_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                 103.989(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.3352(6)
_cell_length_b                   10.2840(7)
_cell_length_c                   16.6530(7)
_cell_measurement_temperature    193(2)
_cell_volume                     2216.0(2)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    2.022
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               8101026
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 0.5000 0.32542(6) 0.7500 0.02858(18) Uani 1 4 d S . .
Br1 Br 0.36039(3) 0.18966(4) 0.67912(2) 0.04375(16) Uani 1 8 d . . .
Br2 Br 0.56828(3) 0.46063(4) 0.65959(3) 0.04511(16) Uani 1 8 d . . .
N1 N 1.1149(3) 0.3356(3) 0.87876(17) 0.0311(6) Uani 1 8 d . . .
N2 N 1.0224(3) 0.2885(3) 0.87612(17) 0.0323(7) Uani 1 8 d . . .
N3 N 1.0082(2) 0.3011(3) 0.95179(17) 0.0302(6) Uani 1 8 d . . .
C4 C 1.0922(3) 0.3583(3) 1.0047(2) 0.0291(7) Uani 1 8 d . . .
C5 C 1.1627(3) 0.3807(3) 0.95642(19) 0.0268(7) Uani 1 8 d . . .
C6 C 1.2592(3) 0.4372(3) 0.9894(2) 0.0338(8) Uani 1 8 d . . .
C7 C 1.2798(3) 0.4682(4) 1.0715(2) 0.0377(9) Uani 1 8 d . . .
C8 C 1.2077(3) 0.4447(4) 1.1205(2) 0.0379(9) Uani 1 8 d . . .
C9 C 1.1134(3) 0.3902(3) 1.0891(2) 0.0331(8) Uani 1 8 d . . .
C10 C 0.9133(3) 0.2528(4) 0.9703(3) 0.0423(9) Uani 1 8 d . . .
C11 C 1.1534(4) 0.3347(4) 0.8039(2) 0.0406(9) Uani 1 8 d . . .
H1 H 1.311(4) 0.447(4) 0.954(3) 0.038(11) Uiso 1 8 d . . .
H2 H 1.338(4) 0.499(4) 1.100(3) 0.047(12) Uiso 1 8 d . . .
H3 H 1.224(4) 0.467(4) 1.180(3) 0.039(11) Uiso 1 8 d . . .
H4 H 1.066(3) 0.369(3) 1.120(2) 0.012(7) Uiso 1 8 d . . .
H5 H 0.859(5) 0.250(5) 0.924(4) 0.069(16) Uiso 1 8 d . . .
H6 H 0.885(4) 0.322(5) 0.999(3) 0.050(13) Uiso 1 8 d . . .
H7 H 0.929(6) 0.178(6) 1.005(4) 0.09(2) Uiso 1 8 d . . .
H8 H 1.135(4) 0.257(5) 0.780(3) 0.046(12) Uiso 1 8 d . . .
H9 H 1.228(6) 0.335(5) 0.817(4) 0.072(17) Uiso 1 8 d . . .
H10 H 1.119(5) 0.407(6) 0.774(3) 0.077(18) Uiso 1 8 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 Br2 2.3858(5) . ?
Ni1 Br2 2.3858(5) 2_656 ?
Ni1 Br1 2.3971(5) 2_656 ?
Ni1 Br1 2.3971(5) . ?
N1 N2 1.317(5) . ?
N1 C5 1.377(4) . ?
N1 C11 1.459(5) . ?
N2 N3 1.325(4) . ?
N3 C4 1.378(5) . ?
N3 C10 1.460(5) . ?
C4 C5 1.395(5) . ?
C4 C9 1.404(5) . ?
C5 C6 1.399(5) . ?
C6 C7 1.366(5) . ?
C6 H1 1.01(5) . ?
C7 C8 1.424(6) . ?
C7 H2 0.87(5) . ?
C8 C9 1.360(6) . ?
C8 H3 0.98(4) . ?
C9 H4 0.93(4) . ?
C10 H5 0.93(6) . ?
C10 H6 0.98(5) . ?
C10 H7 0.96(7) . ?
C11 H8 0.90(5) . ?
C11 H9 0.97(7) . ?
C11 H10 0.94(6) . ?
