#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:31:56 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178517 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/21/4062152.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_4062152
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C25 H23 Br2 N2 Ni P'
_chemical_formula_weight         600.95
_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                 96.610(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.090(4)
_cell_length_b                   19.942(10)
_cell_length_c                   15.744(8)
_cell_measurement_temperature    293(2)
_cell_volume                     2523(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.582
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4062152
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 0.34688(6) 0.65936(2) 0.15285(3) 0.04220(15) Uani 1 1 d . . .
Br1 Br 0.47937(5) 0.679105(19) 0.29374(2) 0.05404(14) Uani 1 1 d . . .
Br2 Br 0.12683(6) 0.57928(2) 0.13024(3) 0.06956(17) Uani 1 1 d . . .
P1 P 0.25177(12) 0.81350(4) 0.10517(6) 0.0377(2) Uani 1 1 d . . .
N1 N 0.3209(4) 0.74115(13) 0.08097(18) 0.0397(7) Uani 1 1 d . . .
N2 N 0.5104(3) 0.63205(13) 0.07248(18) 0.0375(7) Uani 1 1 d . . .
C1 C 0.6053(5) 0.57487(17) 0.0771(2) 0.0457(9) Uani 1 1 d . . .
C2 C 0.6943(5) 0.55817(19) 0.0106(3) 0.0555(11) Uani 1 1 d . . .
H2A H 0.7579 0.5192 0.0134 0.067 Uiso 1 1 calc R . .
C3 C 0.6893(6) 0.5990(2) -0.0599(3) 0.0634(13) Uani 1 1 d . . .
H3A H 0.7478 0.5873 -0.1052 0.076 Uiso 1 1 calc R . .
C4 C 0.5975(6) 0.65709(19) -0.0632(3) 0.0574(11) Uani 1 1 d . . .
H4A H 0.5948 0.6855 -0.1102 0.069 Uiso 1 1 calc R . .
C5 C 0.5090(5) 0.67278(16) 0.0044(2) 0.0398(9) Uani 1 1 d . . .
C6 C 0.6056(6) 0.5328(2) 0.1551(3) 0.0675(13) Uani 1 1 d . . .
H6A H 0.5363 0.5532 0.1934 0.101 Uiso 1 1 calc R . .
H6B H 0.7172 0.5290 0.1830 0.101 Uiso 1 1 calc R . .
H6C H 0.5636 0.4890 0.1394 0.101 Uiso 1 1 calc R . .
C7 C 0.4097(5) 0.73702(16) 0.0053(2) 0.0462(9) Uani 1 1 d . . .
H7A H 0.4842 0.7751 0.0046 0.055 Uiso 1 1 calc R . .
H7B H 0.3303 0.7391 -0.0457 0.055 Uiso 1 1 calc R . .
C8 C 0.1079(4) 0.85144(16) 0.0226(2) 0.0414(9) Uani 1 1 d . . .
C9 C -0.0573(6) 0.8628(2) 0.0338(3) 0.0664(12) Uani 1 1 d . . .
H9A H -0.0953 0.8516 0.0855 0.080 Uiso 1 1 calc R . .
C10 C -0.1665(6) 0.8908(3) -0.0308(3) 0.0865(16) Uani 1 1 d . . .
H10A H -0.2768 0.8985 -0.0224 0.104 Uiso 1 1 calc R . .
C11 C -0.1112(6) 0.9071(2) -0.1073(3) 0.0712(13) Uani 1 1 d . . .
H11A H -0.1845 0.9257 -0.1507 0.085 Uiso 1 1 calc R . .
C12 C 0.0517(6) 0.89611(18) -0.1201(3) 0.0540(11) Uani 1 1 d . . .
H12A H 0.0884 0.9073 -0.1722 0.065 Uiso 1 1 calc R . .
C13 C 0.1610(5) 0.86841(18) -0.0557(2) 0.0483(10) Uani 1 1 d . . .
H13A H 0.2712 0.8610 -0.0646 0.058 Uiso 1 1 calc R . .
C14 C 0.1452(5) 0.80370(17) 0.1986(3) 0.0461(10) Uani 1 1 d . . .
C15 C 0.0241(5) 0.75365(19) 0.1986(3) 0.0615(12) Uani 1 1 d . . .
H15A H -0.0013 0.7264 0.1509 0.074 Uiso 1 1 calc R . .
C16 C -0.0583(6) 0.7451(3) 0.2712(4) 0.0867(18) Uani 1 1 d . . .
H16A H -0.1387 0.7118 0.2720 0.104 Uiso 1 1 calc R . .
C17 C -0.0213(8) 0.7852(4) 0.3409(4) 0.094(2) Uani 1 1 d . . .
H17A H -0.0773 0.7793 0.3887 0.113 Uiso 1 1 calc R . .
C18 C 0.0973(8) 0.8340(3) 0.3411(3) 0.0903(18) Uani 1 1 d . . .
H18A H 0.1221 0.8607 0.3893 0.108 Uiso 1 1 calc R . .
C19 C 0.1814(6) 0.8440(2) 0.2697(3) 0.0614(11) Uani 1 1 d . . .
H19A H 0.2613 0.8775 0.2699 0.074 Uiso 1 1 calc R . .
C20 C 0.4174(5) 0.87425(16) 0.1306(2) 0.0395(8) Uani 1 1 d . . .
C21 C 0.3992(5) 0.94178(17) 0.1087(3) 0.0538(11) Uani 1 1 d . . .
H21A H 0.3022 0.9568 0.0770 0.065 Uiso 1 1 calc R . .
C22 C 0.5260(6) 0.98630(19) 0.1344(3) 0.0672(13) Uani 1 1 d . . .
H22A H 0.5137 1.0315 0.1207 0.081 Uiso 1 1 calc R . .
C23 C 0.6707(6) 0.9638(2) 0.1802(3) 0.0638(12) Uani 1 1 d . . .
H23A H 0.7561 0.9939 0.1969 0.077 Uiso 1 1 calc R . .
C24 C 0.6898(5) 0.8972(2) 0.2015(3) 0.0540(10) Uani 1 1 d . . .
H24A H 0.7876 0.8824 0.2328 0.065 Uiso 1 1 calc R . .
C25 C 0.5635(5) 0.85213(18) 0.1764(2) 0.0466(9) Uani 1 1 d . . .
H25A H 0.5768 0.8070 0.1903 0.056 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 N1 1.983(3) . ?
Ni1 N2 2.008(3) . ?
Ni1 Br1 2.3825(12) . ?
Ni1 Br2 2.3875(11) . ?
P1 N1 1.609(3) . ?
P1 C14 1.799(4) . ?
P1 C8 1.808(4) . ?
P1 C20 1.816(4) . ?
N1 C7 1.462(4) . ?
N2 C5 1.344(4) . ?
N2 C1 1.372(4) . ?
C1 C2 1.378(5) . ?
C1 C6 1.488(5) . ?
C2 C3 1.372(6) . ?
C3 C4 1.374(5) . ?
C4 C5 1.385(5) . ?
C5 C7 1.513(5) . ?
C8 C9 1.387(5) . ?
C8 C13 1.392(5) . ?
C9 C10 1.386(6) . ?
C10 C11 1.370(6) . ?
C11 C12 1.374(6) . ?
C12 C13 1.382(6) . ?
C14 C19 1.381(6) . ?
C14 C15 1.399(5) . ?
C15 C16 1.399(6) . ?
C16 C17 1.362(9) . ?
C17 C18 1.365(8) . ?
C18 C19 1.394(6) . ?
C20 C25 1.384(5) . ?
C20 C21 1.394(5) . ?
C21 C22 1.381(6) . ?
C22 C23 1.378(6) . ?
C23 C24 1.375(6) . ?
C24 C25 1.384(5) . ?
