#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:26:13 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178509 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/12/4061236.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_4061236
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049367t
_journal_year                    2004
_chemical_formula_sum            'C46 H46 Br2 N4 Ni2'
_chemical_formula_weight         932.11
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.503(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.208(3)
_cell_length_b                   11.424(3)
_cell_length_c                   20.779(6)
_cell_measurement_temperature    293(2)
_cell_volume                     2149.2(11)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.440
_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      'P 21/n'
_cod_database_code               4061236
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.48581(6) 0.53604(5) 0.07834(2) 0.04917(19) Uani 1 1 d . . .
Br1 Br 0.35554(6) 0.40188(5) -0.00428(2) 0.0701(2) Uani 1 1 d . . .
N1 N 0.3600(4) 0.6507(4) 0.11004(18) 0.0522(9) Uani 1 1 d . . .
N2 N 0.5534(5) 0.4703(3) 0.16168(18) 0.0598(10) Uani 1 1 d . . .
C1 C 0.3070(5) 0.7508(5) 0.0708(2) 0.0563(11) Uani 1 1 d . . .
C2 C 0.3983(6) 0.8491(5) 0.0741(2) 0.0618(12) Uani 1 1 d . . .
C3 C 0.3467(8) 0.9458(6) 0.0371(3) 0.0811(17) Uani 1 1 d . . .
H3A H 0.4056 1.0122 0.0387 0.097 Uiso 1 1 calc R . .
C4 C 0.2089(10) 0.9451(8) -0.0021(3) 0.099(2) Uani 1 1 d . . .
H4A H 0.1757 1.0107 -0.0270 0.119 Uiso 1 1 calc R . .
C5 C 0.1213(8) 0.8491(8) -0.0046(3) 0.096(2) Uani 1 1 d . . .
H5A H 0.0279 0.8501 -0.0309 0.115 Uiso 1 1 calc R . .
C6 C 0.1688(6) 0.7491(6) 0.0314(3) 0.0756(16) Uani 1 1 d . . .
C7 C 0.0716(7) 0.6425(8) 0.0271(4) 0.108(2) Uani 1 1 d . . .
H7A H 0.1211 0.5822 0.0550 0.162 Uiso 1 1 calc R . .
H7B H 0.0510 0.6150 -0.0173 0.162 Uiso 1 1 calc R . .
H7C H -0.0193 0.6623 0.0409 0.162 Uiso 1 1 calc R . .
C8 C 0.5463(7) 0.8515(5) 0.1185(3) 0.0832(17) Uani 1 1 d . . .
H8A H 0.5645 0.7773 0.1402 0.125 Uiso 1 1 calc R . .
H8B H 0.5474 0.9121 0.1506 0.125 Uiso 1 1 calc R . .
H8C H 0.6217 0.8665 0.0932 0.125 Uiso 1 1 calc R . .
C9 C 0.3208(5) 0.6407(5) 0.1668(2) 0.0641(13) Uani 1 1 d . . .
H9A H 0.2527 0.6953 0.1762 0.077 Uiso 1 1 calc R . .
C10 C 0.3698(7) 0.5561(6) 0.2162(3) 0.0835(8) Uani 1 1 d D . .
C11 C 0.3024(7) 0.5582(5) 0.2716(2) 0.0835(8) Uani 1 1 d D . .
H11A H 0.2238 0.6088 0.2727 0.100 Uiso 1 1 calc R . .
C12 C 0.3511(7) 0.4865(5) 0.3242(3) 0.0835(8) Uani 1 1 d D . .
H12A H 0.3015 0.4857 0.3594 0.100 Uiso 1 1 calc R . .
C13 C 0.4711(7) 0.4166(6) 0.3253(3) 0.0835(8) Uani 1 1 d D . .
H13A H 0.5066 0.3714 0.3620 0.100 Uiso 1 1 calc R . .
C14 C 0.5397(7) 0.4130(6) 0.2720(2) 0.0835(8) Uani 1 1 d D . .
H14A H 0.6223 0.3655 0.2737 0.100 Uiso 1 1 calc R . .
C15 C 0.4894(7) 0.4790(5) 0.2146(3) 0.0835(8) Uani 1 1 d D . .
C16 C 0.6843(10) 0.4007(6) 0.1652(3) 0.1100(12) Uani 1 1 d D . .
C17 C 0.8199(9) 0.4584(7) 0.1774(3) 0.1100(12) Uani 1 1 d D . .
C18 C 0.9478(9) 0.3948(6) 0.1785(3) 0.1100(12) Uani 1 1 d D . .
H18A H 1.0393 0.4318 0.1861 0.132 Uiso 1 1 calc R . .
C19 C 0.9378(10) 0.2762(6) 0.1682(3) 0.1100(12) Uani 1 1 d D . .
H19A H 1.0244 0.2338 0.1691 0.132 Uiso 1 1 calc R . .
C20 C 0.8073(9) 0.2181(7) 0.1568(3) 0.1100(12) Uani 1 1 d D . .
H20A H 0.8051 0.1374 0.1508 0.132 Uiso 1 1 calc R . .
C21 C 0.6768(9) 0.2807(6) 0.1541(3) 0.1100(12) Uani 1 1 d D . .
C22 C 0.5286(14) 0.2214(7) 0.1409(4) 0.157(5) Uani 1 1 d . . .
H22A H 0.5417 0.1392 0.1341 0.235 Uiso 1 1 calc R . .
H22B H 0.4692 0.2547 0.1025 0.235 Uiso 1 1 calc R . .
H22C H 0.4803 0.2323 0.1777 0.235 Uiso 1 1 calc R . .
C23 C 0.8312(7) 0.5874(7) 0.1889(3) 0.096(2) Uani 1 1 d . . .
H23A H 0.9331 0.6105 0.1961 0.144 Uiso 1 1 calc R . .
H23B H 0.7897 0.6069 0.2267 0.144 Uiso 1 1 calc R . .
H23C H 0.7780 0.6278 0.1514 0.144 Uiso 1 1 calc R . .
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 N2 1.886(4) . ?
Ni1 N1 1.942(4) . ?
Ni1 Br1 2.4135(8) 3_665 ?
Ni1 Br1 2.4464(8) . ?
Br1 Ni1 2.4135(8) 3_665 ?
N1 C9 1.299(6) . ?
N1 C1 1.437(6) . ?
N2 C15 1.343(7) . ?
N2 C16 1.435(9) . ?
C1 C6 1.382(7) . ?
C1 C2 1.397(7) . ?
C2 C3 1.380(8) . ?
C2 C8 1.500(8) . ?
C3 C4 1.378(10) . ?
C3 H3A 0.9300 . ?
C4 C5 1.357(11) . ?
C4 H4A 0.9300 . ?
C5 C6 1.392(10) . ?
C5 H5A 0.9300 . ?
C6 C7 1.504(10) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.422(8) . ?
C9 H9A 0.9300 . ?
C10 C11 1.404(6) . ?
C10 C15 1.416(7) . ?
C11 C12 1.374(7) . ?
C11 H11A 0.9300 . ?
C12 C13 1.360(7) . ?
C12 H12A 0.9300 . ?
C13 C14 1.371(6) . ?
C13 H13A 0.9300 . ?
C14 C15 1.415(7) . ?
C14 H14A 0.9300 . ?
C16 C21 1.389(8) . ?
C16 C17 1.394(8) . ?
C17 C18 1.381(7) . ?
C17 C23 1.494(10) . ?
C18 C19 1.372(7) . ?
C18 H18A 0.9300 . ?
C19 C20 1.355(8) . ?
C19 H19A 0.9300 . ?
C20 C21 1.391(7) . ?
C20 H20A 0.9300 . ?
C21 C22 1.503(12) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
