#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:09:53 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178494 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/05/4060561.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_4060561
loop_
_publ_author_name
'Rowshan Ara Begum'
'Paul R. Sharp'
_publ_section_title
;
 Nickel and Platinum 1,2-Dibromoacenaphthylene Chemistry
;
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050164u
_journal_year                    2005
_chemical_formula_sum            'C54 H78 Br2 Hg Ni2 P4'
_chemical_formula_weight         1328.87
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 95.790(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.985(3)
_cell_length_b                   13.971(3)
_cell_length_c                   14.582(3)
_cell_measurement_temperature    173(2)
_cell_volume                     2834.7(11)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.557
_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      'C 2/m'
_cod_database_code               4060561
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'
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_
_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 ?
