#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/06/4060624.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_4060624
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050781i
_journal_year                    2006
_chemical_formula_sum            'C22 H24 Br2 N4 Ni'
_chemical_formula_weight         562.98
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                108.209(7)
_cell_angle_beta                 111.384(7)
_cell_angle_gamma                96.103(8)
_cell_formula_units_Z            1
_cell_length_a                   8.226(3)
_cell_length_b                   8.622(3)
_cell_length_c                   9.288(3)
_cell_measurement_temperature    153(2)
_cell_volume                     564.3(3)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.657
_cod_database_code               4060624
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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 Ni 0.0000 1.0000 1.0000 0.0593(4) Uani 1 2 d S . .
Br Br 0.18317(8) 1.24444(9) 1.03386(8) 0.0688(3) Uani 1 1 d . . .
C1 C 0.0542(7) 0.8796(8) 0.8215(7) 0.0553(15) Uani 1 1 d . A .
C2 C 0.1925(8) 0.7363(8) 0.6729(7) 0.0546(15) Uani 1 1 d . A .
C3 C 0.0429(7) 0.7566(7) 0.5650(7) 0.0486(14) Uani 1 1 d . A .
C4 C -0.0015(10) 0.6933(11) 0.3955(8) 0.085(2) Uani 1 1 d . . .
H4 H -0.1067 0.7072 0.3180 0.103 Uiso 1 1 calc R . .
C5 C 0.1105(9) 0.6108(9) 0.3442(8) 0.0668(18) Uani 1 1 d . . .
H5 H 0.0830 0.5677 0.2283 0.080 Uiso 1 1 calc R . .
C6 C 0.2597(9) 0.5872(8) 0.4510(8) 0.0637(17) Uani 1 1 d . . .
H6 H 0.3330 0.5265 0.4088 0.076 Uiso 1 1 calc R . .
C7 C 0.3067(10) 0.6501(11) 0.6205(9) 0.092(3) Uani 1 1 d . . .
H7 H 0.4117 0.6353 0.6974 0.110 Uiso 1 1 calc R . .
N1 N 0.1936(7) 0.8107(9) 0.8301(6) 0.090(2) Uani 1 1 d . . .
N2 N -0.0373(6) 0.8468(6) 0.6598(6) 0.0527(12) Uani 1 1 d . . .
C8 C 0.3530(15) 0.8685(18) 0.9938(13) 0.062(4) Uani 0.576(11) 1 d P A 1
H8A H 0.4670 0.8788 0.9801 0.075 Uiso 0.576(11) 1 calc PR A 1
H8B H 0.3542 0.9780 1.0716 0.075 Uiso 0.576(11) 1 calc PR A 1
C9 C 0.325(2) 0.733(2) 1.052(2) 0.080(5) Uani 0.576(11) 1 d P A 1
H9 H 0.2092 0.6987 1.0479 0.096 Uiso 0.576(11) 1 calc PR A 1
C10 C 0.4458(19) 0.657(2) 1.1081(18) 0.094(5) Uani 0.576(11) 1 d P A 1
H10A H 0.5630 0.6877 1.1139 0.113 Uiso 0.576(11) 1 calc PR A 1
H10B H 0.4175 0.5695 1.1437 0.113 Uiso 0.576(11) 1 calc PR A 1
C8A C -0.158(3) 0.953(3) 0.619(3) 0.061(6) Uani 0.424(11) 1 d P A 2
H8C H -0.1506 1.0404 0.7218 0.073 Uiso 0.424(11) 1 calc PR A 2
H8D H -0.1271 1.0100 0.5511 0.073 Uiso 0.424(11) 1 calc PR A 2
C9A C -0.332(3) 0.843(3) 0.527(2) 0.069(5) Uani 0.424(11) 1 d P A 2
H9A H -0.3732 0.7791 0.5792 0.083 Uiso 0.424(11) 1 calc PR A 2
C10A C -0.442(2) 0.822(4) 0.373(3) 0.151(13) Uani 0.424(11) 1 d P A 2
H10C H -0.4063 0.8831 0.3162 0.181 Uiso 0.424(11) 1 calc PR A 2
H10D H -0.5578 0.7447 0.3192 0.181 Uiso 0.424(11) 1 calc PR A 2
C11 C -0.2253(17) 0.865(2) 0.5803(17) 0.057(4) Uani 0.576(11) 1 d P A 1
H11A H -0.3086 0.7524 0.5155 0.085 Uiso 0.576(11) 1 calc PR A 1
H11B H -0.2300 0.9252 0.5061 0.085 Uiso 0.576(11) 1 calc PR A 1
H11C H -0.2603 0.9275 0.6674 0.085 Uiso 0.576(11) 1 calc PR A 1
C11A C 0.289(3) 0.738(3) 0.970(2) 0.059(5) Uani 0.424(11) 1 d P A 2
H11D H 0.2500 0.6143 0.9219 0.088 Uiso 0.424(11) 1 calc PR A 2
H11E H 0.2557 0.7812 1.0636 0.088 Uiso 0.424(11) 1 calc PR A 2
H11F H 0.4204 0.7730 1.0109 0.088 Uiso 0.424(11) 1 calc PR A 2
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
Ni C1 1.894(6) . ?
Ni C1 1.894(6) 2_577 ?
Ni Br 2.3187(10) . ?
Ni Br 2.3187(10) 2_577 ?
C1 N2 1.329(7) . ?
C1 N1 1.334(7) . ?
C2 C3 1.344(8) . ?
C2 C7 1.388(8) . ?
C2 N1 1.395(7) . ?
C3 C4 1.382(8) . ?
C3 N2 1.386(7) . ?
C4 C5 1.352(9) . ?
C5 C6 1.350(8) . ?
C6 C7 1.379(9) . ?
N1 C8 1.488(11) . ?
N1 C11A 1.61(2) . ?
N2 C8A 1.45(2) . ?
N2 C11 1.500(14) . ?
C8 C9 1.46(2) . ?
C9 C10 1.294(19) . ?
C8A C9A 1.41(2) . ?
C9A C10A 1.32(3) . ?
