#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/26/4062615.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_4062615
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            'C26 H38 N2 Ni O4 P2 S4'
_chemical_formula_weight         691.47
_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                101.227(4)
_cell_angle_beta                 90.509(5)
_cell_angle_gamma                96.954(4)
_cell_formula_units_Z            2
_cell_length_a                   10.911(3)
_cell_length_b                   10.932(3)
_cell_length_c                   14.640(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1699.1(8)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.352
_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               4062615
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 0.0000 0.0000 0.5000 0.0404(3) Uani 1 2 d S . .
S2 S -0.03406(19) 0.22782(16) 0.53986(13) 0.0582(5) Uani 1 1 d . . .
S1 S 0.07412(17) 0.06619(16) 0.34961(13) 0.0538(5) Uani 1 1 d . . .
P1 P 0.04154(17) 0.23352(16) 0.41761(13) 0.0502(5) Uani 1 1 d . . .
C1 C 0.1724(6) 0.0392(6) 0.5555(4) 0.0418(14) Uani 1 1 d . . .
N1 N 0.2727(5) 0.0595(5) 0.5872(4) 0.0462(13) Uani 1 1 d . . .
O1 O 0.1646(5) 0.3327(5) 0.4428(4) 0.0772(16) Uani 1 1 d . . .
O2 O -0.0399(5) 0.2893(4) 0.3494(4) 0.0682(14) Uani 1 1 d . . .
C2 C 0.3960(5) 0.0797(6) 0.6203(4) 0.0381(13) Uani 1 1 d . . .
C3 C 0.4610(6) -0.0245(6) 0.6108(4) 0.0467(15) Uani 1 1 d . . .
C4 C 0.5850(6) -0.0006(8) 0.6409(5) 0.0579(18) Uani 1 1 d . . .
H4 H 0.6322 -0.0668 0.6357 0.069 Uiso 1 1 calc R . .
C5 C 0.6378(6) 0.1190(8) 0.6778(5) 0.0596(19) Uani 1 1 d . . .
H5 H 0.7211 0.1326 0.6955 0.072 Uiso 1 1 calc R . .
C6 C 0.5715(6) 0.2195(7) 0.6895(5) 0.0540(17) Uani 1 1 d . . .
H6 H 0.6093 0.2991 0.7172 0.065 Uiso 1 1 calc R . .
C7 C 0.4459(6) 0.2024(6) 0.6596(4) 0.0454(15) Uani 1 1 d . . .
C8 C 0.4005(7) -0.1562(7) 0.5706(5) 0.0611(19) Uani 1 1 d . . .
H8A H 0.3284 -0.1752 0.6049 0.092 Uiso 1 1 calc R . .
H8B H 0.4576 -0.2152 0.5749 0.092 Uiso 1 1 calc R . .
H8C H 0.3770 -0.1618 0.5064 0.092 Uiso 1 1 calc R . .
C9 C 0.3726(7) 0.3118(7) 0.6699(5) 0.0597(18) Uani 1 1 d . . .
H9A H 0.3521 0.3265 0.6094 0.090 Uiso 1 1 calc R . .
H9B H 0.4208 0.3854 0.7052 0.090 Uiso 1 1 calc R . .
H9C H 0.2982 0.2935 0.7018 0.090 Uiso 1 1 calc R . .
C11 C 0.2480(10) 0.3604(10) 0.3740(7) 0.101(3) Uani 1 1 d . . .
H11A H 0.2053 0.3933 0.3275 0.121 Uiso 1 1 calc R . .
H11B H 0.2791 0.2840 0.3432 0.121 Uiso 1 1 calc R . .
C12 C -0.0778(12) 0.4148(8) 0.3788(7) 0.106(4) Uani 1 1 d . . .
H12A H -0.1162 0.4202 0.4387 0.127 Uiso 1 1 calc R . .
H12B H -0.0053 0.4771 0.3862 0.127 Uiso 1 1 calc R . .
C13 C 0.3504(12) 0.4517(14) 0.4156(9) 0.154(7) Uani 1 1 d . . .
H13A H 0.3203 0.5297 0.4415 0.230 Uiso 1 1 calc R . .
H13B H 0.4088 0.4650 0.3687 0.230 Uiso 1 1 calc R . .
H13C H 0.3899 0.4211 0.4640 0.230 Uiso 1 1 calc R . .
C14 C -0.1616(12) 0.4414(9) 0.3135(8) 0.113(4) Uani 1 1 d . . .
H14A H -0.1226 0.4398 0.2548 0.170 Uiso 1 1 calc R . .
H14B H -0.1861 0.5231 0.3356 0.170 Uiso 1 1 calc R . .
H14C H -0.2331 0.3794 0.3056 0.170 Uiso 1 1 calc R . .
Ni51 Ni 0.5000 0.5000 1.0000 0.0402(3) Uani 1 2 d S . .
S51 S 0.39212(16) 0.44722(16) 1.14161(12) 0.0513(4) Uani 1 1 d . . .
S52 S 0.28109(16) 0.51678(18) 0.94947(13) 0.0570(5) Uani 1 1 d . . .
P51 P 0.24298(17) 0.46839(17) 1.07090(13) 0.0519(5) Uani 1 1 d . . .
C51 C 0.4791(6) 0.3150(6) 0.9421(4) 0.0403(14) Uani 1 1 d . . .
N51 N 0.4671(5) 0.2085(5) 0.9124(4) 0.0459(13) Uani 1 1 d . . .
O51 O 0.1778(5) 0.5717(6) 1.1407(4) 0.0850(18) Uani 1 1 d . . .
O52 O 0.1475(5) 0.3423(6) 1.0469(4) 0.0780(16) Uani 1 1 d . . .
C52 C 0.4510(6) 0.0763(5) 0.8803(4) 0.0418(15) Uani 1 1 d . . .
C53 C 0.5544(7) 0.0127(6) 0.8868(5) 0.0516(17) Uani 1 1 d . . .
C54 C 0.5337(9) -0.1186(7) 0.8582(5) 0.068(2) Uani 1 1 d . . .
H54 H 0.5981 -0.1659 0.8623 0.081 Uiso 1 1 calc R . .
C55 C 0.4200(9) -0.1779(7) 0.8244(6) 0.072(2) Uani 1 1 d . . .
H55 H 0.4084 -0.2650 0.8064 0.086 Uiso 1 1 calc R . .
C56 C 0.3229(8) -0.1112(6) 0.8166(5) 0.062(2) Uani 1 1 d . . .
H56 H 0.2473 -0.1539 0.7919 0.074 Uiso 1 1 calc R . .
C57 C 0.3351(7) 0.0191(6) 0.8451(4) 0.0487(16) Uani 1 1 d . . .
C58 C 0.6784(7) 0.0810(8) 0.9229(6) 0.070(2) Uani 1 1 d . . .
H58A H 0.7039 0.1434 0.8866 0.106 Uiso 1 1 calc R . .
H58B H 0.7378 0.0222 0.9182 0.106 Uiso 1 1 calc R . .
H58C H 0.6727 0.1210 0.9869 0.106 Uiso 1 1 calc R . .
C59 C 0.2287(7) 0.0925(7) 0.8387(5) 0.0614(19) Uani 1 1 d . . .
H59A H 0.1999 0.1209 0.9000 0.092 Uiso 1 1 calc R . .
H59B H 0.1630 0.0398 0.8009 0.092 Uiso 1 1 calc R . .
H59C H 0.2552 0.1636 0.8112 0.092 Uiso 1 1 calc R . .
C61 C 0.0696(10) 0.6135(12) 1.1141(8) 0.112(4) Uani 1 1 d . . .
H61A H 0.0052 0.5426 1.0997 0.134 Uiso 1 1 calc R . .
H61B H 0.0838 0.6471 1.0580 0.134 Uiso 1 1 calc R . .
C62 C 0.1048(11) 0.2743(12) 1.1181(8) 0.113(4) Uani 1 1 d . . .
H62A H 0.1738 0.2405 1.1422 0.135 Uiso 1 1 calc R . .
H62B H 0.0738 0.3317 1.1691 0.135 Uiso 1 1 calc R . .
C63 C 0.0276(8) 0.7095(10) 1.1858(7) 0.090(3) Uani 1 1 d . . .
H63A H 0.0290 0.6833 1.2447 0.135 Uiso 1 1 calc R . .
H63B H -0.0551 0.7217 1.1703 0.135 Uiso 1 1 calc R . .
H63C H 0.0812 0.7869 1.1898 0.135 Uiso 1 1 calc R . .
C64 C 0.0116(13) 0.1759(13) 1.0842(9) 0.149(6) Uani 1 1 d . . .
H64A H -0.0529 0.2075 1.0541 0.223 Uiso 1 1 calc R . .
H64B H -0.0215 0.1402 1.1351 0.223 Uiso 1 1 calc R . .
H64C H 0.0453 0.1125 1.0402 0.223 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 2.006(7) 2_556 ?
Ni1 C1 2.006(7) . ?
Ni1 S2 2.5185(19) 2_556 ?
Ni1 S2 2.5185(19) . ?
Ni1 S1 2.5564(19) . ?
Ni1 S1 2.5564(19) 2_556 ?
S2 P1 1.986(3) . ?
S1 P1 1.979(2) . ?
P1 O2 1.585(5) . ?
P1 O1 1.612(5) . ?
C1 N1 1.164(8) . ?
N1 C2 1.403(8) . ?
O1 C11 1.415(11) . ?
O2 C12 1.465(9) . ?
C2 C7 1.394(9) . ?
C2 C3 1.399(9) . ?
C3 C4 1.396(9) . ?
C3 C8 1.513(9) . ?
C4 C5 1.368(11) . ?
C5 C6 1.371(10) . ?
C6 C7 1.414(9) . ?
C7 C9 1.502(10) . ?
C11 C13 1.447(13) . ?
C12 C14 1.411(13) . ?
Ni51 C51 2.020(6) . ?
Ni51 C51 2.020(6) 2_667 ?
Ni51 S51 2.5221(18) . ?
Ni51 S51 2.5221(18) 2_667 ?
Ni51 S52 2.5324(19) . ?
Ni51 S52 2.5324(19) 2_667 ?
S51 P51 1.982(3) . ?
S52 P51 1.985(3) . ?
P51 O52 1.602(6) . ?
P51 O51 1.607(6) . ?
C51 N51 1.151(8) . ?
N51 C52 1.419(8) . ?
O51 C61 1.395(11) . ?
O52 C62 1.443(11) . ?
C52 C57 1.389(9) . ?
C52 C53 1.407(9) . ?
C53 C54 1.405(10) . ?
C53 C58 1.502(10) . ?
C54 C55 1.368(12) . ?
C55 C56 1.373(12) . ?
C56 C57 1.393(9) . ?
C57 C59 1.501(10) . ?
C61 C63 1.452(13) . ?
C62 C64 1.398(14) . ?
