#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/26/4062618.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_4062618
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            'C34 H44 N4 Ni O4 P2 S4'
_chemical_formula_weight         821.62
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                98.199(9)
_cell_angle_beta                 109.124(10)
_cell_angle_gamma                110.843(9)
_cell_formula_units_Z            2
_cell_length_a                   11.657(6)
_cell_length_b                   13.101(7)
_cell_length_c                   15.337(8)
_cell_measurement_temperature    293(2)
_cell_volume                     1977.2(18)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.380
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               4062618
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Ni1 Ni 0.77387(7) 0.21037(5) 0.26047(5) 0.0423(3) Uani 1 1 d . . .
S1 S 0.62578(18) 0.13277(13) 0.08650(11) 0.0633(5) Uani 1 1 d . . .
S2 S 0.74314(18) 0.38121(12) 0.23869(11) 0.0610(5) Uani 1 1 d . . .
P1 P 0.6415(2) 0.28695(15) 0.10291(14) 0.0816(7) Uani 1 1 d GD . .
O1 O 0.6993(9) 0.3380(6) 0.0364(4) 0.264(8) Uani 1 1 d G . .
C1 C 0.7777(11) 0.4260(12) 0.0327(8) 0.157(5) Uani 1 1 d . . .
H1A H 0.8645 0.4246 0.0617 0.188 Uiso 1 1 calc R . .
H1B H 0.7786 0.4852 0.0792 0.188 Uiso 1 1 calc R . .
C2 C 0.7850(16) 0.4699(8) -0.0381(8) 0.218(9) Uani 1 1 d . . .
H2A H 0.7233 0.4129 -0.0988 0.327 Uiso 1 1 calc R . .
H2B H 0.8749 0.4956 -0.0347 0.327 Uiso 1 1 calc R . .
H2C H 0.7621 0.5334 -0.0327 0.327 Uiso 1 1 calc R . .
N1 N 0.6294(5) 0.1607(3) 0.3169(3) 0.0445(12) Uani 1 1 d . . .
N2 N 0.8914(4) 0.2826(3) 0.4092(3) 0.0382(11) Uani 1 1 d . . .
N3 N 0.9474(5) 0.2433(4) 0.2328(3) 0.0496(13) Uani 1 1 d . . .
N4 N 0.7968(5) 0.0600(4) 0.2659(3) 0.0459(12) Uani 1 1 d . . .
C11 C 0.4971(6) 0.1045(5) 0.2715(4) 0.0510(16) Uani 1 1 d . . .
H11 H 0.4579 0.0894 0.2048 0.061 Uiso 1 1 calc R . .
C12 C 0.4138(7) 0.0670(5) 0.3187(5) 0.0591(17) Uani 1 1 d . . .
H12 H 0.3210 0.0291 0.2842 0.071 Uiso 1 1 calc R . .
C13 C 0.4697(7) 0.0863(5) 0.4168(5) 0.0636(18) Uani 1 1 d . . .
H13 H 0.4161 0.0605 0.4496 0.076 Uiso 1 1 calc R . .
C14 C 0.6065(7) 0.1444(5) 0.4649(5) 0.0539(16) Uani 1 1 d . . .
H14 H 0.6474 0.1592 0.5314 0.065 Uiso 1 1 calc R . .
C15 C 0.6832(5) 0.1808(4) 0.4138(4) 0.0388(13) Uani 1 1 d . . .
C16 C 0.8274(6) 0.2479(4) 0.4610(4) 0.0430(14) Uani 1 1 d . . .
H16 H 0.8728 0.2654 0.5275 0.052 Uiso 1 1 calc R . .
C17 C 1.0332(5) 0.3535(4) 0.4547(4) 0.0418(14) Uani 1 1 d . . .
C18 C 1.1184(6) 0.3259(5) 0.5217(4) 0.0555(17) Uani 1 1 d . . .
H18 H 1.0851 0.2585 0.5373 0.067 Uiso 1 1 calc R . .
C19 C 1.2528(6) 0.3976(5) 0.5658(4) 0.0594(17) Uani 1 1 d . . .
H19 H 1.3098 0.3783 0.6117 0.071 Uiso 1 1 calc R . .
C20 C 1.3059(6) 0.4981(5) 0.5440(4) 0.0500(15) Uani 1 1 d . . .
C21 C 1.2193(6) 0.5226(4) 0.4750(4) 0.0493(15) Uani 1 1 d . . .
H21 H 1.2530 0.5885 0.4576 0.059 Uiso 1 1 calc R . .
C22 C 1.0841(6) 0.4528(4) 0.4309(4) 0.0453(15) Uani 1 1 d . . .
H22 H 1.0269 0.4722 0.3853 0.054 Uiso 1 1 calc R . .
C23 C 1.4533(6) 0.5783(5) 0.5975(5) 0.072(2) Uani 1 1 d . . .
H23A H 1.4654 0.6360 0.6502 0.109 Uiso 1 1 calc R . .
H23B H 1.4855 0.6137 0.5543 0.109 Uiso 1 1 calc R . .
H23C H 1.5027 0.5361 0.6220 0.109 Uiso 1 1 calc R . .
C31 C 1.0236(7) 0.3353(5) 0.2166(4) 0.0636(18) Uani 1 1 d . . .
H31 H 0.9944 0.3922 0.2088 0.076 Uiso 1 1 calc R . .
C32 C 1.1441(8) 0.3502(7) 0.2108(5) 0.082(2) Uani 1 1 d . . .
H32 H 1.1940 0.4154 0.1987 0.099 Uiso 1 1 calc R . .
C33 C 1.1883(8) 0.2690(8) 0.2229(6) 0.094(3) Uani 1 1 d . . .
H33 H 1.2701 0.2780 0.2209 0.112 Uiso 1 1 calc R . .
C34 C 1.1101(7) 0.1726(7) 0.2382(5) 0.080(2) Uani 1 1 d . . .
H34 H 1.1374 0.1145 0.2450 0.096 Uiso 1 1 calc R . .
C35 C 0.9925(7) 0.1627(5) 0.2435(4) 0.0567(16) Uani 1 1 d . . .
C36 C 0.9034(7) 0.0635(5) 0.2606(4) 0.0542(16) Uani 1 1 d . . .
H36 H 0.9259 0.0029 0.2675 0.065 Uiso 1 1 calc R . .
C37 C 0.7139(6) -0.0355(4) 0.2863(4) 0.0451(15) Uani 1 1 d . . .
C38 C 0.7620(6) -0.0602(5) 0.3692(4) 0.0516(16) Uani 1 1 d . . .
H38 H 0.8512 -0.0175 0.4128 0.062 Uiso 1 1 calc R . .
C39 C 0.6764(7) -0.1508(5) 0.3888(5) 0.0617(18) Uani 1 1 d . . .
H39 H 0.7098 -0.1680 0.4459 0.074 Uiso 1 1 calc R . .
C40 C 0.5455(7) -0.2144(5) 0.3266(6) 0.0637(19) Uani 1 1 d . . .
C41 C 0.4987(7) -0.1862(5) 0.2437(6) 0.069(2) Uani 1 1 d . . .
H41 H 0.4091 -0.2279 0.2007 0.083 Uiso 1 1 calc R . .
C42 C 0.5812(7) -0.0976(5) 0.2227(5) 0.0630(19) Uani 1 1 d . . .
H42 H 0.5476 -0.0797 0.1659 0.076 Uiso 1 1 calc R . .
C43 C 0.4541(7) -0.3142(6) 0.3473(6) 0.088(2) Uani 1 1 d . . .
H43A H 0.3671 -0.3142 0.3297 0.133 Uiso 1 1 calc R . .
H43B H 0.4919 -0.3072 0.4149 0.133 Uiso 1 1 calc R . .
H43C H 0.4453 -0.3843 0.3105 0.133 Uiso 1 1 calc R . .
P2 P 1.04677(16) 0.79901(13) 0.25532(11) 0.0504(4) Uani 1 1 d . . .
S3 S 1.1043(2) 0.67699(15) 0.26668(13) 0.0754(6) Uani 1 1 d . . .
S4 S 1.10473(18) 0.91734(13) 0.37460(11) 0.0591(5) Uani 1 1 d . . .
O3 O 1.0919(4) 0.8645(3) 0.1837(3) 0.0657(12) Uani 1 1 d . . .
O4 O 0.8875(4) 0.7468(3) 0.1954(3) 0.0575(11) Uani 1 1 d . . .
C53 C 1.0767(9) 0.8029(7) 0.0921(5) 0.095(3) Uani 1 1 d . . .
H53A H 0.9822 0.7544 0.0524 0.114 Uiso 1 1 calc R . .
H53B H 1.1233 0.7544 0.1021 0.114 Uiso 1 1 calc R . .
C54 C 1.1308(11) 0.8812(8) 0.0432(6) 0.135(4) Uani 1 1 d . . .
H54A H 1.0962 0.9376 0.0435 0.203 Uiso 1 1 calc R . .
H54B H 1.1050 0.8399 -0.0222 0.203 Uiso 1 1 calc R . .
H54C H 1.2271 0.9181 0.0759 0.203 Uiso 1 1 calc R . .
C51 C 0.8006(6) 0.6836(5) 0.2357(5) 0.0608(17) Uani 1 1 d . . .
H51A H 0.8105 0.7343 0.2931 0.073 Uiso 1 1 calc R . .
H51B H 0.8260 0.6245 0.2544 0.073 Uiso 1 1 calc R . .
C52 C 0.6581(7) 0.6305(6) 0.1647(5) 0.079(2) Uani 1 1 d . . .
H52A H 0.6308 0.6894 0.1502 0.119 Uiso 1 1 calc R . .
H52B H 0.6022 0.5844 0.1913 0.119 Uiso 1 1 calc R . .
H52C H 0.6493 0.5836 0.1066 0.119 Uiso 1 1 calc R . .
O2 O 0.5120(7) 0.2966(6) 0.0486(6) 0.227(6) Uani 1 1 d D . .
C3 C 0.3999(10) 0.2602(10) 0.0710(9) 0.270(13) Uani 1 1 d D . .
H3A H 0.3715 0.3211 0.0770 0.324 Uiso 1 1 calc R . .
H3B H 0.4251 0.2450 0.1329 0.324 Uiso 1 1 calc R . .
C4 C 0.2905(11) 0.1607(9) 0.0005(7) 0.214(8) Uani 1 1 d D . .
H4A H 0.2875 0.1634 -0.0624 0.321 Uiso 1 1 calc R . .
H4B H 0.2081 0.1569 0.0033 0.321 Uiso 1 1 calc R . .
H4C H 0.3020 0.0944 0.0129 0.321 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 2.084(5) . ?
Ni1 N4 2.090(4) . ?
Ni1 N2 2.095(4) . ?
Ni1 N3 2.110(5) . ?
Ni1 S2 2.4403(19) . ?
Ni1 S1 2.468(2) . ?
S1 P1 1.933(3) . ?
S2 P1 1.968(3) . ?
P1 O1 1.5057 . ?
P1 O2 1.527(6) . ?
O1 C1 1.212(13) . ?
C1 C2 1.313(12) . ?
N1 C11 1.322(7) . ?
N1 C15 1.353(7) . ?
N2 C16 1.282(7) . ?
N2 C17 1.432(7) . ?
N3 C31 1.331(7) . ?
N3 C35 1.343(7) . ?
N4 C36 1.257(7) . ?
N4 C37 1.429(7) . ?
C11 C12 1.390(8) . ?
C12 C13 1.372(8) . ?
C13 C14 1.368(8) . ?
C14 C15 1.381(8) . ?
C15 C16 1.446(7) . ?
C17 C18 1.365(7) . ?
C17 C22 1.379(7) . ?
C18 C19 1.368(8) . ?
C19 C20 1.382(8) . ?
C20 C21 1.367(8) . ?
C20 C23 1.508(8) . ?
C21 C22 1.370(7) . ?
C31 C32 1.382(10) . ?
C32 C33 1.347(10) . ?
C33 C34 1.374(10) . ?
C34 C35 1.362(9) . ?
C35 C36 1.467(8) . ?
C37 C38 1.347(7) . ?
C37 C42 1.377(8) . ?
C38 C39 1.397(8) . ?
C39 C40 1.359(9) . ?
C40 C41 1.369(9) . ?
C40 C43 1.515(9) . ?
C41 C42 1.376(9) . ?
P2 O3 1.596(4) . ?
P2 O4 1.599(4) . ?
P2 S3 1.950(2) . ?
P2 S4 1.960(2) . ?
O3 C53 1.437(8) . ?
O4 C51 1.433(7) . ?
C53 C54 1.442(11) . ?
C51 C52 1.485(9) . ?
O2 C3 1.397(8) . ?
C3 C4 1.416(9) . ?
