#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:35:27 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178522 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/26/4062617.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_4062617
loop_
_publ_author_name
'Enmanuel Boillos'
'Daniel Miguel'
_publ_section_title
;
Alkyl Transfer Reactivity in the First
 Octahedral Isocyanide Complex of Nickel(II)
;
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0343364
_journal_year                    2004
_chemical_formula_sum            'C20 H23 N2 Ni O2 P S2'
_chemical_formula_weight         477.20
_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                 102.738(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.406(5)
_cell_length_b                   13.201(4)
_cell_length_c                   22.338(7)
_cell_measurement_temperature    293(2)
_cell_volume                     4431(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.431
_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_database_code               4062617
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 0.32797(5) 0.30355(5) 0.45819(3) 0.0457(3) Uani 1 1 d . . .
S1 S 0.35114(12) 0.14772(11) 0.49131(8) 0.0589(5) Uani 1 1 d . . .
S2 S 0.26693(13) 0.24005(11) 0.36821(8) 0.0635(6) Uani 1 1 d . . .
P1 P 0.30711(13) 0.10160(12) 0.40350(8) 0.0596(6) Uani 1 1 d . . .
N1 N 0.4411(4) 0.3669(3) 0.5776(3) 0.0494(15) Uani 1 1 d . . .
N2 N 0.2821(3) 0.5074(4) 0.4031(2) 0.0526(15) Uani 1 1 d . . .
O1 O 0.2428(3) 0.0197(3) 0.3916(2) 0.0838(15) Uani 1 1 d . . .
O2 O 0.3898(3) 0.0646(3) 0.3778(2) 0.0770(14) Uani 1 1 d . . .
C1 C 0.3939(5) 0.3457(4) 0.5319(3) 0.0484(18) Uani 1 1 d . . .
C2 C 0.3019(4) 0.4300(5) 0.4256(3) 0.0478(18) Uani 1 1 d . . .
C3 C 0.4675(6) 0.1243(5) 0.3816(4) 0.098(3) Uani 1 1 d . . .
H3A H 0.4580 0.1912 0.3969 0.118 Uiso 1 1 calc R . .
H3B H 0.4798 0.1318 0.3411 0.118 Uiso 1 1 calc R . .
C4 C 0.5424(6) 0.0771(6) 0.4221(4) 0.131(3) Uani 1 1 d . . .
H4A H 0.5309 0.0718 0.4625 0.197 Uiso 1 1 calc R . .
H4B H 0.5947 0.1173 0.4237 0.197 Uiso 1 1 calc R . .
H4C H 0.5514 0.0106 0.4071 0.197 Uiso 1 1 calc R . .
C11 C 0.4991(4) 0.3890(5) 0.6336(3) 0.0486(17) Uani 1 1 d . . .
C12 C 0.5378(5) 0.3096(6) 0.6698(3) 0.0612(19) Uani 1 1 d . . .
C13 C 0.5957(5) 0.3343(7) 0.7235(3) 0.078(2) Uani 1 1 d . . .
H13 H 0.6234 0.2830 0.7494 0.093 Uiso 1 1 calc R . .
C14 C 0.6135(5) 0.4333(8) 0.7398(3) 0.088(3) Uani 1 1 d . . .
H14 H 0.6526 0.4485 0.7767 0.106 Uiso 1 1 calc R . .
C15 C 0.5750(5) 0.5087(6) 0.7030(4) 0.073(2) Uani 1 1 d . . .
H15 H 0.5886 0.5753 0.7151 0.088 Uiso 1 1 calc R . .
C16 C 0.5161(4) 0.4906(5) 0.6479(3) 0.0562(18) Uani 1 1 d . . .
C17 C 0.5160(5) 0.2023(5) 0.6512(3) 0.088(2) Uani 1 1 d . . .
H17A H 0.5252 0.1915 0.6105 0.132 Uiso 1 1 calc R . .
H17B H 0.4549 0.1888 0.6517 0.132 Uiso 1 1 calc R . .
H17C H 0.5538 0.1576 0.6793 0.132 Uiso 1 1 calc R . .
C18 C 0.4713(5) 0.5720(4) 0.6073(3) 0.079(2) Uani 1 1 d . . .
H18A H 0.4851 0.6363 0.6273 0.118 Uiso 1 1 calc R . .
H18B H 0.4081 0.5614 0.5987 0.118 Uiso 1 1 calc R . .
H18C H 0.4916 0.5714 0.5697 0.118 Uiso 1 1 calc R . .
C21 C 0.2537(5) 0.5994(5) 0.3749(3) 0.0499(17) Uani 1 1 d . . .
C22 C 0.2837(4) 0.6858(5) 0.4058(3) 0.0545(18) Uani 1 1 d . . .
C23 C 0.2562(5) 0.7766(5) 0.3791(4) 0.074(2) Uani 1 1 d . . .
H23 H 0.2736 0.8371 0.3995 0.088 Uiso 1 1 calc R . .
C24 C 0.2034(6) 0.7765(6) 0.3224(5) 0.092(3) Uani 1 1 d . . .
H24 H 0.1855 0.8383 0.3036 0.110 Uiso 1 1 calc R . .
C25 C 0.1749(5) 0.6887(7) 0.2912(3) 0.090(3) Uani 1 1 d . . .
H25 H 0.1379 0.6922 0.2523 0.108 Uiso 1 1 calc R . .
C26 C 0.2005(5) 0.5959(5) 0.3167(3) 0.063(2) Uani 1 1 d . . .
C27 C 0.3412(5) 0.6827(4) 0.4692(3) 0.078(2) Uani 1 1 d . . .
H27A H 0.3110 0.6463 0.4958 0.117 Uiso 1 1 calc R . .
H27B H 0.3532 0.7505 0.4841 0.117 Uiso 1 1 calc R . .
H27C H 0.3962 0.6492 0.4682 0.117 Uiso 1 1 calc R . .
C28 C 0.1689(5) 0.4995(5) 0.2842(3) 0.095(3) Uani 1 1 d . . .
H28A H 0.2176 0.4526 0.2891 0.142 Uiso 1 1 calc R . .
H28B H 0.1465 0.5130 0.2414 0.142 Uiso 1 1 calc R . .
H28C H 0.1225 0.4709 0.3013 0.142 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 C1 1.821(7) . ?
Ni1 C2 1.831(6) . ?
Ni1 S1 2.1887(17) . ?
Ni1 S2 2.1894(19) . ?
S1 P1 2.023(2) . ?
S2 P1 2.032(2) . ?
P1 O1 1.451(4) . ?
P1 O2 1.585(5) . ?
N1 C1 1.148(7) . ?
N1 C11 1.399(7) . ?
N2 C2 1.149(6) . ?
N2 C21 1.393(7) . ?
O2 C3 1.420(8) . ?
C3 C4 1.441(9) . ?
C11 C12 1.376(8) . ?
C11 C16 1.390(7) . ?
C12 C13 1.368(9) . ?
C12 C17 1.493(8) . ?
C13 C14 1.368(9) . ?
C14 C15 1.342(9) . ?
C15 C16 1.380(8) . ?
C16 C18 1.475(8) . ?
C21 C22 1.361(8) . ?
C21 C26 1.377(8) . ?
C22 C23 1.365(8) . ?
C22 C27 1.495(8) . ?
C23 C24 1.346(9) . ?
C24 C25 1.374(9) . ?
C25 C26 1.371(8) . ?
C26 C28 1.493(8) . ?
