data_4060561
_journal_name_full  'Organometallics'
_journal_year       2005
_publ_section_title
;
 Nickel and Platinum 1,2-Dibromoacenaphthylene Chemistry
;
loop_
_publ_author_name
'Rowshan Ara Begum'
'Paul R. Sharp'
_chemical_formula_sum 'C54 H78 Br2 Hg Ni2 P4'
_chemical_formula_weight  1328.87
_symmetry_cell_setting  'Monoclinic'
_symmetry_space_group_name_H-M  'C 2/m'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y, -z'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z'
 '-x, -y, -z'
 'x, -y, z'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, -y+1/2, z'
_cell_length_a  13.985(3)
_cell_length_b  13.971(3)
_cell_length_c  14.582(3)
_cell_angle_alpha  90.00
_cell_angle_beta  95.790(3)
_cell_angle_gamma  90.00
_cell_volume  2834.7(11)
_cell_formula_units_Z  2
_cell_measurement_temperature  173(2)
_exptl_crystal_density_diffrn  1.557
_diffrn_ambient_temperature  173(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
Hg1 Hg 1.0000 0.0000 0.0000 0.0330(3) Uani 1 4 d S . .
Br1 Br 1.24475(11) 0.0000 0.24470(12) 0.0510(6) Uani 1 2 d S . .
Ni1 Ni 1.07636(12) 0.0000 0.22801(12) 0.0310(5) Uani 1 2 d S . .
P1 P 1.0689(3) 0.1574(3) 0.2417(2) 0.0539(10) Uani 1 1 d . . .
C1 C 0.9439(10) 0.0000 0.1936(10) 0.035(4) Uani 1 2 d S . .
C2 C 0.9102(9) 0.0000 0.1046(9) 0.033(4) Uani 1 2 d S . .
C3 C 0.7293(10) 0.0000 0.0248(10) 0.036(4) Uani 1 2 d S . .
H3 H 0.7433 0.0000 -0.0377 0.044 Uiso 1 2 calc SR . .
C4 C 0.6335(11) 0.0000 0.0460(12) 0.054(5) Uani 1 2 d S . .
H4 H 0.5834 0.0000 -0.0030 0.065 Uiso 1 2 calc SR . .
C5 C 0.6100(10) 0.0000 0.1346(11) 0.040(4) Uani 1 2 d S . .
H5 H 0.5442 0.0000 0.1455 0.048 Uiso 1 2 calc SR . .
C6 C 0.6724(13) 0.0000 0.3066(11) 0.047(5) Uani 1 2 d S . .
H6 H 0.6101 0.0000 0.3272 0.057 Uiso 1 2 calc SR . .
C7 C 0.7509(13) 0.0000 0.3687(12) 0.058(6) Uani 1 2 d S . .
H7 H 0.7422 0.0000 0.4324 0.069 Uiso 1 2 calc SR . .
C8 C 0.8486(12) 0.0000 0.3417(12) 0.050(5) Uani 1 2 d S . .
H8 H 0.9024 0.0000 0.3870 0.060 Uiso 1 2 calc SR . .
C9 C 0.8612(11) 0.0000 0.2499(10) 0.035(4) Uani 1 2 d S . .
C10 C 0.8020(10) 0.0000 0.0942(11) 0.042(4) Uani 1 2 d S . .
C11 C 0.6824(10) 0.0000 0.2117(12) 0.042(4) Uani 1 2 d S . .
C12 C 0.7783(10) 0.0000 0.1867(11) 0.041(4) Uani 1 2 d S . .
C13 C 1.083(4) 0.1898(19) 0.3586(15) 0.27(3) Uani 1 1 d . . .
H13A H 1.0934 0.2598 0.3583 0.319 Uiso 1 1 calc R . .
H13B H 1.0180 0.1809 0.3795 0.319 Uiso 1 1 calc R . .
C14 C 1.135(3) 0.161(2) 0.4191(17) 0.200(18) Uani 1 1 d . . .
H14A H 1.1739 0.1092 0.3970 0.299 Uiso 1 1 calc R . .
H14B H 1.0990 0.1378 0.4684 0.299 Uiso 1 1 calc R . .
H14C H 1.1781 0.2134 0.4428 0.299 Uiso 1 1 calc R . .
C15 C 1.1566(10) 0.2285(11) 0.1911(11) 0.064(4) Uani 1 1 d . . .
H15A H 1.1475 0.2963 0.2079 0.077 Uiso 1 1 calc R . .
H15B H 1.2214 0.2089 0.2183 0.077 Uiso 1 1 calc R . .
C16 C 1.1535(12) 0.2218(12) 0.0892(11) 0.084(6) Uani 1 1 d . . .
H16A H 1.1710 0.1568 0.0719 0.127 Uiso 1 1 calc R . .
H16B H 1.1990 0.2677 0.0671 0.127 Uiso 1 1 calc R . .
H16C H 1.0884 0.2365 0.0614 0.127 Uiso 1 1 calc R . .
C17 C 0.9552(12) 0.2146(13) 0.201(2) 0.145(12) Uani 1 1 d . . .
H17A H 0.9345 0.1864 0.1402 0.174 Uiso 1 1 calc R . .
H17B H 0.9080 0.1932 0.2432 0.174 Uiso 1 1 calc R . .
C18 C 0.9434(15) 0.3124(19) 0.1917(18) 0.148(10) Uani 1 1 d . . .
H18A H 0.9500 0.3425 0.2527 0.222 Uiso 1 1 calc R . .
H18B H 0.8794 0.3261 0.1607 0.222 Uiso 1 1 calc R . .
H18C H 0.9925 0.3380 0.1550 0.222 Uiso 1 1 calc R . .
C19 C 1.4324(10) 0.0478(13) 0.4503(10) 0.077(6) Uani 1 1 d . . .
H19 H 1.3836 0.0825 0.4144 0.092 Uiso 1 1 calc R . .
C20 C 1.5000 0.092(3) 0.5000 0.122(12) Uani 1 2 d S . .
H20 H 1.5000 0.1599 0.5000 0.147 Uiso 1 2 calc SR . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Hg1 0.0200(4) 0.0572(8) 0.0230(4) 0.000 0.0083(3) 0.000
Br1 0.0273(8) 0.0662(15) 0.0577(11) 0.000 -0.0044(7) 0.000
Ni1 0.0221(9) 0.0435(15) 0.0278(10) 0.000 0.0043(7) 0.000
P1 0.068(2) 0.039(2) 0.060(2) 0.0005(18) 0.0341(18) 0.0053(17)
C1 0.024(7) 0.048(12) 0.033(8) 0.000 0.007(6) 0.000
C2 0.024(7) 0.058(12) 0.017(7) 0.000 0.006(5) 0.000
C3 0.036(8) 0.040(11) 0.034(8) 0.000 0.011(6) 0.000
C4 0.029(8) 0.084(17) 0.049(11) 0.000 0.002(7) 0.000
C5 0.022(7) 0.043(12) 0.056(11) 0.000 0.015(7) 0.000
C6 0.047(10) 0.054(13) 0.046(10) 0.000 0.025(8) 0.000
C7 0.054(11) 0.082(17) 0.045(10) 0.000 0.042(9) 0.000
C8 0.041(9) 0.074(15) 0.038(9) 0.000 0.017(7) 0.000
C9 0.037(8) 0.040(11) 0.030(8) 0.000 0.014(6) 0.000
C10 0.026(7) 0.062(13) 0.038(9) 0.000 0.011(6) 0.000
C11 0.029(8) 0.045(12) 0.056(10) 0.000 0.026(7) 0.000
C12 0.023(7) 0.061(13) 0.040(9) 0.000 0.013(6) 0.000
C13 0.68(9) 0.070(19) 0.049(13) -0.013(13) 0.04(3) 0.08(3)
C14 0.34(4) 0.13(3) 0.11(2) -0.060(19) -0.10(3) 0.12(3)
C15 0.051(8) 0.044(10) 0.099(12) -0.010(9) 0.017(7) 0.000(7)
C16 0.101(13) 0.063(13) 0.100(13) 0.021(10) 0.064(11) -0.002(9)
C17 0.067(11) 0.034(12) 0.35(4) 0.046(16) 0.113(17) 0.010(8)
C18 0.088(15) 0.15(3) 0.22(3) 0.05(2) 0.065(16) 0.006(15)
C19 0.055(8) 0.120(17) 0.055(8) 0.002(9) 0.010(6) 0.025(8)
C20 0.13(3) 0.19(4) 0.053(16) 0.000 0.015(16) 0.000
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
Hg1 C2 2.071(12) 5_755 ?
Hg1 C2 2.071(12) . ?
Br1 Ni1 2.343(2) . ?
Ni1 C1 1.869(14) . ?
Ni1 P1 2.211(4) . ?
Ni1 P1 2.211(4) 6 ?
P1 C13 1.76(2) . ?
P1 C15 1.794(14) . ?
P1 C17 1.825(19) . ?
C1 C2 1.337(19) . ?
C1 C9 1.484(18) . ?
C2 C10 1.505(19) . ?
C3 C10 1.36(2) . ?
C3 C4 1.41(2) . ?
C4 C5 1.37(2) . ?
C5 C11 1.44(2) . ?
C6 C7 1.35(2) . ?
C6 C11 1.40(2) . ?
C7 C8 1.46(2) . ?
C8 C9 1.37(2) . ?
C9 C12 1.41(2) . ?
C10 C12 1.42(2) . ?
C11 C12 1.424(18) . ?
C13 C14 1.16(3) . ?
C15 C16 1.48(2) . ?
C17 C18 1.38(3) . ?
C19 C20 1.29(2) . ?
C19 C19 1.34(4) 6 ?
C20 C19 1.29(2) 2_856 ?