#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/29/4062915.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_4062915
loop_
_publ_author_name
'T. V. V. Ramakrishna'
'Paul R. Sharp'
_publ_section_title
;
Carbon-Carbon Bond Formation and Fission in the Dimerization
of a Nickelacycle
;
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0497590
_journal_year                    2004
_chemical_formula_sum            'C50 H55 Ni2 O0.5 P2'
_chemical_formula_weight         843.30
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 104.0980(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.3813(16)
_cell_length_b                   18.2753(12)
_cell_length_c                   10.3662(7)
_cell_measurement_temperature    173(2)
_cell_volume                     4296.1(5)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.304
_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/c'
_cod_original_formula_sum        'C50 H55 Ni2 O0.50 P2'
_cod_database_code               4062915
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.456882(18) 0.20795(2) 0.16325(4) 0.03270(16) Uani 1 1 d . . .
C1 C 0.46583(15) 0.22986(19) 0.3616(3) 0.0348(8) Uani 1 1 d . . .
P1 P 0.39690(5) 0.23914(8) -0.02763(10) 0.0622(4) Uani 1 1 d . . .
C2 C 0.45698(18) 0.2956(2) 0.4234(4) 0.0517(10) Uani 1 1 d . . .
H2 H 0.4868 0.3321 0.4364 0.062 Uiso 1 1 calc R . .
C3 C 0.40627(19) 0.3096(2) 0.4665(4) 0.0566(12) Uani 1 1 d . . .
H3 H 0.4022 0.3548 0.5084 0.068 Uiso 1 1 calc R . .
C4 C 0.36148(17) 0.2579(2) 0.4487(4) 0.0444(9) Uani 1 1 d . . .
H4 H 0.3275 0.2676 0.4809 0.053 Uiso 1 1 calc R . .
C5 C 0.27299(16) 0.1408(2) 0.4292(4) 0.0448(9) Uani 1 1 d . . .
H5 H 0.2746 0.1767 0.4961 0.054 Uiso 1 1 calc R . .
C6 C 0.22711(16) 0.0925(2) 0.4021(4) 0.0526(11) Uani 1 1 d . . .
H6 H 0.1974 0.0950 0.4504 0.063 Uiso 1 1 calc R . .
C7 C 0.22367(16) 0.0399(2) 0.3051(5) 0.0556(11) Uani 1 1 d . . .
H7 H 0.1911 0.0072 0.2849 0.067 Uiso 1 1 calc R . .
C8 C 0.26717(15) 0.0349(2) 0.2379(4) 0.0467(10) Uani 1 1 d . . .
H8 H 0.2648 -0.0020 0.1723 0.056 Uiso 1 1 calc R . .
C9 C 0.36052(16) 0.0280(2) 0.0938(5) 0.0588(12) Uani 1 1 d . . .
H9 H 0.3249 0.0020 0.0592 0.071 Uiso 1 1 calc R . .
C10 C 0.40827(18) 0.0181(3) 0.0368(5) 0.0842(19) Uani 1 1 d . . .
H10 H 0.4040 -0.0102 -0.0418 0.101 Uiso 1 1 calc R . .
C11 C 0.46160(16) 0.0497(3) 0.0959(5) 0.0702(15) Uani 1 1 d . . .
H11 H 0.4944 0.0403 0.0595 0.084 Uiso 1 1 calc R . .
C12 C 0.46937(13) 0.09494(18) 0.2064(4) 0.0352(8) Uani 1 1 d . . .
C13 C 0.41802(13) 0.11471(18) 0.2523(3) 0.0294(7) Uani 1 1 d . . .
C14 C 0.41768(13) 0.17758(18) 0.3392(3) 0.0295(7) Uani 1 1 d . . .
C15 C 0.36579(14) 0.19222(18) 0.3845(3) 0.0332(8) Uani 1 1 d . . .
C16 C 0.31812(14) 0.13869(19) 0.3602(3) 0.0342(8) Uani 1 1 d . . .
C17 C 0.31563(14) 0.08365(19) 0.2642(3) 0.0363(8) Uani 1 1 d . . .
C18 C 0.36439(14) 0.07491(18) 0.1994(3) 0.0338(8) Uani 1 1 d . . .
C19 C 0.3802(3) 0.3382(3) -0.0383(6) 0.100(2) Uani 1 1 d . . .
H19A H 0.4173 0.3659 -0.0307 0.120 Uiso 1 1 calc R . .
H19B H 0.3539 0.3491 -0.1265 0.120 Uiso 1 1 calc R . .
C20 C 0.3509(4) 0.3640(4) 0.0696(7) 0.137(3) Uani 1 1 d . . .
H20A H 0.3167 0.3329 0.0696 0.205 Uiso 1 1 calc R . .
H20B H 0.3379 0.4148 0.0523 0.205 Uiso 1 1 calc R . .
H20C H 0.3792 0.3609 0.1565 0.205 Uiso 1 1 calc R . .
C21 C 0.32439(19) 0.1962(3) -0.0653(4) 0.0825(18) Uani 1 1 d . . .
H21A H 0.3298 0.1428 -0.0720 0.099 Uiso 1 1 calc R . .
H21B H 0.3065 0.2048 0.0108 0.099 Uiso 1 1 calc R . .
C22 C 0.2799(2) 0.2223(5) -0.1941(5) 0.139(3) Uani 1 1 d . . .
H22A H 0.2747 0.2754 -0.1904 0.208 Uiso 1 1 calc R . .
H22B H 0.2419 0.1979 -0.2015 0.208 Uiso 1 1 calc R . .
H22C H 0.2951 0.2099 -0.2715 0.208 Uiso 1 1 calc R . .
C23 C 0.4231(2) 0.2276(4) -0.1806(4) 0.091(2) Uani 1 1 d . . .
H23A H 0.3964 0.2549 -0.2534 0.109 Uiso 1 1 calc R . .
H23B H 0.4627 0.2500 -0.1662 0.109 Uiso 1 1 calc R . .
C24 C 0.4267(3) 0.1505(4) -0.2239(5) 0.116(3) Uani 1 1 d . . .
H24A H 0.4568 0.1244 -0.1577 0.174 Uiso 1 1 calc R . .
H24B H 0.4371 0.1497 -0.3099 0.174 Uiso 1 1 calc R . .
H24C H 0.3884 0.1266 -0.2326 0.174 Uiso 1 1 calc R . .
C1E C 0.4912(13) 0.5056(8) 0.428(2) 0.171(9) Uani 0.50 1 d P . .
C2E C 0.5078(12) 0.5320(12) 0.340(2) 0.159(7) Uani 0.50 1 d P . .
O4E O 0.463(2) 0.492(2) 0.264(8) 0.18(3) Uani 0.13 1 d P . .
O3E O 0.5000 0.5652(16) 0.2500 0.20(2) Uani 0.25 2 d SP . .
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 C1 1.929(3) 2_655 ?
Ni1 C1 2.055(3) . ?
Ni1 C12 2.118(3) . ?
Ni1 P1 2.2034(11) . ?
Ni1 C13 2.234(3) . ?
Ni1 C14 2.300(3) . ?
Ni1 Ni1 2.3524(8) 2_655 ?
C1 C2 1.401(5) . ?
C1 C14 1.452(5) . ?
C1 Ni1 1.929(3) 2_655 ?
P1 C21 1.822(5) . ?
P1 C23 1.846(5) . ?
P1 C19 1.850(6) . ?
C2 C3 1.388(5) . ?
C3 C4 1.389(6) . ?
C4 C15 1.387(5) . ?
C5 C6 1.365(5) . ?
C5 C16 1.412(5) . ?
C6 C7 1.379(6) . ?
C7 C8 1.368(5) . ?
C8 C17 1.414(5) . ?
C9 C18 1.376(5) . ?
C9 C10 1.396(5) . ?
C10 C11 1.375(5) . ?
C11 C12 1.388(5) . ?
C12 C13 1.441(4) . ?
C12 C12 1.496(6) 2_655 ?
C13 C18 1.438(4) . ?
C13 C14 1.461(4) . ?
C14 C15 1.429(4) . ?
C15 C16 1.458(5) . ?
C16 C17 1.406(5) . ?
C17 C18 1.466(5) . ?
C19 C20 1.523(8) . ?
C21 C22 1.553(6) . ?
C23 C24 1.488(9) . ?
C1E C2E 1.17(3) . ?
C1E C1E 1.47(4) 5_666 ?
C2E O3E 1.09(3) . ?
C2E O4E 1.37(6) . ?
C2E O4E 1.59(6) 2_655 ?
C2E C2E 1.82(5) 2_655 ?
O4E C2E 1.59(6) 2_655 ?
O3E C2E 1.09(3) 2_655 ?
O3E O4E 1.62(4) 2_655 ?
