#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:31:56 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178517 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/21/4062151.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_4062151
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C24 H21 Br2 N2 Ni P'
_chemical_formula_weight         586.93
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 101.227(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.272(6)
_cell_length_b                   13.665(8)
_cell_length_c                   19.814(12)
_cell_measurement_temperature    293(2)
_cell_volume                     2462(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.583
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4062151
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.33830(8) 0.98344(5) 0.32543(3) 0.0523(2) Uani 1 1 d . . .
Br1 Br 0.21254(9) 1.05184(6) 0.40836(3) 0.0885(3) Uani 1 1 d . . .
Br2 Br 0.36324(8) 0.81259(5) 0.34127(4) 0.0808(3) Uani 1 1 d . . .
P1 P 0.22734(15) 1.02173(11) 0.16149(7) 0.0483(3) Uani 1 1 d . . .
N1 N 0.3399(5) 1.0395(3) 0.2336(2) 0.0500(10) Uani 1 1 d . . .
N2 N 0.5353(5) 1.0439(3) 0.3497(2) 0.0612(12) Uani 1 1 d . . .
C1 C 0.4727(6) 1.0967(5) 0.2312(3) 0.0649(16) Uani 1 1 d . . .
H1A H 0.4455 1.1641 0.2197 0.078 Uiso 1 1 calc R . .
H1B H 0.5200 1.0708 0.1954 0.078 Uiso 1 1 calc R . .
C2 C 0.5795(6) 1.0935(4) 0.2995(3) 0.0570(14) Uani 1 1 d . . .
C3 C 0.7155(7) 1.1402(5) 0.3095(4) 0.0792(19) Uani 1 1 d . . .
H3A H 0.7445 1.1753 0.2742 0.095 Uiso 1 1 calc R . .
C4 C 0.8067(8) 1.1331(5) 0.3739(5) 0.093(3) Uani 1 1 d . . .
H4A H 0.8989 1.1626 0.3819 0.111 Uiso 1 1 calc R . .
C5 C 0.7612(9) 1.0827(5) 0.4258(5) 0.100(3) Uani 1 1 d . . .
H5A H 0.8210 1.0780 0.4692 0.120 Uiso 1 1 calc R . .
C6 C 0.6257(8) 1.0396(5) 0.4123(4) 0.087(2) Uani 1 1 d . . .
H6A H 0.5941 1.0058 0.4475 0.105 Uiso 1 1 calc R . .
C7 C 0.3095(6) 0.9469(5) 0.1028(3) 0.0622(16) Uani 1 1 d . . .
C8 C 0.2695(9) 0.9547(7) 0.0317(4) 0.096(2) Uani 1 1 d . . .
H8A H 0.2036 1.0027 0.0119 0.116 Uiso 1 1 calc R . .
C9 C 0.3301(11) 0.8888(8) -0.0104(4) 0.117(3) Uani 1 1 d . . .
H9A H 0.3034 0.8925 -0.0580 0.141 Uiso 1 1 calc R . .
C10 C 0.4293(10) 0.8187(7) 0.0201(5) 0.105(3) Uani 1 1 d . . .
H10A H 0.4701 0.7756 -0.0073 0.126 Uiso 1 1 calc R . .
C11 C 0.4672(9) 0.8126(6) 0.0890(5) 0.093(2) Uani 1 1 d . . .
H11A H 0.5339 0.7649 0.1086 0.112 Uiso 1 1 calc R . .
C12 C 0.4088(7) 0.8758(5) 0.1313(4) 0.0721(17) Uani 1 1 d . . .
H12A H 0.4364 0.8704 0.1788 0.087 Uiso 1 1 calc R . .
C13 C 0.1666(6) 1.1340(4) 0.1176(3) 0.0521(13) Uani 1 1 d . . .
C14 C 0.2617(7) 1.1862(6) 0.0844(4) 0.084(2) Uani 1 1 d . . .
H14A H 0.3528 1.1598 0.0816 0.100 Uiso 1 1 calc R . .
C15 C 0.2222(8) 1.2769(6) 0.0556(4) 0.097(3) Uani 1 1 d . . .
H15A H 0.2872 1.3110 0.0340 0.116 Uiso 1 1 calc R . .
C16 C 0.0898(8) 1.3165(5) 0.0587(4) 0.088(2) Uani 1 1 d . . .
H16A H 0.0631 1.3766 0.0380 0.106 Uiso 1 1 calc R . .
C17 C -0.0053(8) 1.2682(5) 0.0923(4) 0.087(2) Uani 1 1 d . . .
H17A H -0.0951 1.2963 0.0956 0.104 Uiso 1 1 calc R . .
C18 C 0.0335(7) 1.1774(5) 0.1213(3) 0.0709(17) Uani 1 1 d . . .
H18A H -0.0315 1.1448 0.1437 0.085 Uiso 1 1 calc R . .
C19 C 0.0709(6) 0.9554(4) 0.1790(3) 0.0522(13) Uani 1 1 d . . .
C20 C 0.0100(7) 0.8778(5) 0.1376(4) 0.0762(19) Uani 1 1 d . . .
H20A H 0.0486 0.8611 0.0992 0.091 Uiso 1 1 calc R . .
C21 C -0.1060(9) 0.8258(6) 0.1526(5) 0.109(3) Uani 1 1 d . . .
H21A H -0.1467 0.7751 0.1238 0.131 Uiso 1 1 calc R . .
C22 C -0.1627(9) 0.8478(6) 0.2098(5) 0.100(3) Uani 1 1 d . . .
H22A H -0.2390 0.8106 0.2206 0.120 Uiso 1 1 calc R . .
C23 C -0.1061(7) 0.9254(6) 0.2512(4) 0.080(2) Uani 1 1 d . . .
H23A H -0.1453 0.9408 0.2896 0.096 Uiso 1 1 calc R . .
C24 C 0.0090(7) 0.9804(5) 0.2358(3) 0.0659(16) Uani 1 1 d . . .
H24A H 0.0449 1.0338 0.2630 0.079 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 1.976(5) . ?
Ni1 N1 1.977(4) . ?
Ni1 Br2 2.3611(16) . ?
Ni1 Br1 2.3832(13) . ?
P1 N1 1.615(5) . ?
P1 C13 1.799(6) . ?
P1 C19 1.801(5) . ?
P1 C7 1.822(6) . ?
N1 C1 1.467(7) . ?
N2 C2 1.333(7) . ?
N2 C6 1.356(8) . ?
C1 C2 1.514(8) . ?
C2 C3 1.393(8) . ?
C3 C4 1.391(10) . ?
C4 C5 1.370(11) . ?
C5 C6 1.366(10) . ?
C7 C12 1.381(9) . ?
C7 C8 1.390(9) . ?
C8 C9 1.415(11) . ?
C9 C10 1.382(13) . ?
C10 C11 1.344(12) . ?
C11 C12 1.386(9) . ?
C13 C18 1.383(8) . ?
C13 C14 1.395(8) . ?
C14 C15 1.384(10) . ?
C15 C16 1.354(10) . ?
C16 C17 1.372(10) . ?
C17 C18 1.385(9) . ?
C19 C20 1.391(8) . ?
C19 C24 1.400(8) . ?
C20 C21 1.370(10) . ?
C21 C22 1.372(11) . ?
C22 C23 1.380(11) . ?
C23 C24 1.387(9) . ?
