#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007346.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_2007346
loop_
_publ_author_name
'Bogdanovi\'c, Goran A.'
'Spasojevi\'c-de Bir\'e, Anne'
'Prelesnik, Bogdan V.'
'Leovac, Vukadin M.'
_publ_section_title
;
Transition Metal Complexes with Thiosemicarbazide-Based Ligands. 33.
[4-(2-Diphenylphosphino-\a-ethoxybenzyl)-3-methyl-1-salicylidene-
isothiosemicarbazido]nickel(II)
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              766
_journal_page_last               768
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         '[Ni (C30 H28 N3 O2 P S )]'
_chemical_formula_sum            'C30 H28 N3 Ni O2 P S'
_chemical_formula_weight         584.29
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                90.7376(5)
_cell_angle_beta                 104.7757(4)
_cell_angle_gamma                101.3404(6)
_cell_formula_units_Z            2
_cell_length_a                   9.1720(2)
_cell_length_b                   12.2492(3)
_cell_length_c                   12.9400(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1375.24(6)
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_meas      1.40
_refine_ls_R_factor_obs          .0490
_refine_ls_wR_factor_obs         .0986
_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               2007346
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ni .03089(14) .02636(12) .03290(12) .00709(10) .00584(10) .00086(8)
S .0447(4) .0393(3) .0613(4) .0145(3) -.0062(3) .0066(2)
P .0304(3) .0309(2) .0314(2) .0073(2) .0070(2) .0017(2)
O1 .0475(10) .0308(8) .0481(9) .0081(7) -.0022(7) .0037(6)
O2 .0330(8) .0392(8) .0490(9) .0066(7) .0108(7) -.0078(6)
N1 .0302(9) .0298(8) .0350(8) .0055(7) .0087(7) .0004(6)
N2 .0324(10) .0346(9) .0365(9) .0079(8) .0032(7) .0000(6)
N3 .0314(9) .0277(8) .0407(9) .0079(7) .0044(7) -.0004(6)
C1 .0307(11) .0332(9) .0359(10) .0096(9) .0064(8) .0028(7)
C2 .056(2) .061(2) .084(2) .013(2) -.021(2) .002(2)
C3 .0347(11) .0310(10) .0405(10) .0029(9) .0094(9) -.0045(7)
C4 .0332(11) .0277(9) .0433(11) .0092(8) .0058(8) .0013(7)
C5 .0380(14) .0553(15) .061(2) .0028(12) .0189(12) -.0078(11)
C6 .062(2) .084(2) .066(2) .023(2) .024(2) -.012(2)
C7 .0465(13) .0300(10) .0434(11) .0098(10) .0160(10) .0049(8)
C8 .060(2) .0393(12) .0544(14) .0165(12) .0095(12) .0101(10)
C9 .073(2) .0358(13) .073(2) .0199(14) .023(2) .0153(12)
C10 .069(2) .0269(11) .083(2) .0089(12) .029(2) .0049(11)
C11 .0491(15) .0321(11) .0606(15) .0040(11) .0188(12) -.0018(9)
C12 .0400(12) .0293(9) .0431(11) .0063(9) .0159(9) .0014(7)
C13 .0316(10) .0315(9) .0320(9) .0059(8) .0081(8) .0011(7)
C14 .0355(12) .0415(12) .0477(12) .0077(10) .0137(10) .0051(9)
C15 .0408(14) .0449(13) .0577(14) .0027(11) .0223(11) .0058(10)
C16 .058(2) .0361(11) .0500(13) .0075(11) .0236(12) .0088(9)
C17 .0477(14) .0324(10) .0445(11) .0111(10) .0116(10) .0061(8)
C18 .0349(11) .0289(9) .0360(10) .0071(8) .0082(8) .0006(7)
C19 .0325(11) .0316(9) .0385(10) .0075(8) .0080(8) .0025(7)
C20 .0462(14) .0482(13) .0454(12) .0147(11) .0115(10) -.0023(9)
C21 .049(2) .0464(14) .075(2) .0116(12) .0292(14) -.0033(12)
C22 .043(2) .051(2) .097(2) .0210(14) .0220(15) .0126(15)
C23 .058(2) .075(2) .070(2) .035(2) .0052(15) .018(2)
C24 .0476(15) .059(2) .0452(13) .0223(13) .0074(11) .0108(11)
C25 .0471(13) .0377(11) .0360(10) .0157(10) .0135(9) .0032(8)
C26 .078(2) .055(2) .0488(15) -.002(2) .0210(15) -.0113(11)
C27 .127(4) .077(2) .051(2) .008(2) .022(2) -.023(2)
C28 .143(4) .083(2) .049(2) .039(3) .043(2) -.003(2)
C29 .094(3) .081(2) .064(2) .034(2) .050(2) .022(2)
C30 .058(2) .0541(15) .0526(14) .0167(14) .0266(13) .0118(11)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
Ni .08792(3) .08738(2) .20133(2) .03037(7) Uani d . 1 . Ni
S -.23003(8) .26795(5) -.00295(6) .0513(2) Uani d . 1 . S
P .29991(6) .19372(4) .29810(4) .03098(11) Uani d . 1 . P
O1 .1547(2) -.03398(13) .26374(13) .0449(4) Uani d . 1 . O
O2 .0608(2) .35154(13) .27897(13) .0406(3) Uani d . 1 . O
N1 -.0861(2) .00538(14) .10496(13) .0317(3) Uani d . 1 . N
N2 -.1831(2) .06537(15) .03841(14) .0355(4) Uani d . 1 . N
N3 .0090(2) .20748(14) .13988(14) .0340(3) Uani d . 1 . N
C1 -.1246(2) .1721(2) .0647(2) .0333(4) Uani d . 1 . C
C2 -.3923(4) .1770(3) -.0895(3) .0740(10) Uani d . 1 . C
C3 -.1286(3) -.1026(2) .0921(2) .0361(4) Uani d . 1 . C
C4 .0644(2) .3252(2) .1728(2) .0351(4) Uani d . 1 . C
C5 -.0893(3) .3262(2) .2963(2) .0514(6) Uani d . 1 . C
C6 -.0840(4) .3861(3) .3989(3) .0683(9) Uani d . 1 . C
C7 .0904(3) -.1399(2) .2356(2) .0389(5) Uani d . 1 . C
C8 .1648(3) -.2212(2) .2907(2) .0513(6) Uani d . 1 . C
C9 .1047(4) -.3330(2) .2670(2) .0588(7) Uani d . 1 . C
C10 -.0307(4) -.3700(2) .1879(3) .0577(7) Uani d . 1 . C
C11 -.1050(3) -.2932(2) .1319(2) .0471(5) Uani d . 1 . C
C12 -.0460(3) -.1775(2) .1543(2) .0367(4) Uani d . 1 . C
C13 .3489(2) .3173(2) .2271(2) .0318(4) Uani d . 1 . C
C14 .4993(3) .3601(2) .2232(2) .0411(5) Uani d . 1 . C
C15 .5325(3) .4522(2) .1653(2) .0469(5) Uani d . 1 . C
C16 .4158(3) .5024(2) .1114(2) .0465(5) Uani d . 1 . C
C17 .2656(3) .4610(2) .1152(2) .0412(5) Uani d . 1 . C
C18 .2298(2) .3674(2) .1709(2) .0334(4) Uani d . 1 . C
C19 .4661(2) .1291(2) .3172(2) .0343(4) Uani d . 1 . C
C20 .5032(3) .0928(2) .2268(2) .0460(5) Uani d . 1 . C
C21 .6304(3) .0450(2) .2367(2) .0540(7) Uani d . 1 . C
C22 .7186(3) .0304(2) .3360(3) .0613(8) Uani d . 1 . C
C23 .6818(4) .0634(3) .4265(3) .0667(8) Uani d . 1 . C
C24 .5553(3) .1128(2) .4174(2) .0498(6) Uani d . 1 . C
C25 .3014(3) .2423(2) .4315(2) .0388(5) Uani d . 1 . C
C26 .4138(4) .3291(2) .4893(2) .0621(8) Uani d . 1 . C
C27 .4147(5) .3626(3) .5925(3) .0872(12) Uani d . 1 . C
C28 .2997(6) .3113(3) .6361(3) .0865(13) Uani d . 1 . C
C29 .1860(4) .2261(3) .5793(3) .0719(10) Uani d . 1 . C
C30 .1863(3) .1905(2) .4762(2) .0519(6) Uani d . 1 . C
H2A -.4596(4) .2203(3) -.1313(3) .111 Uiso calc R 1 . H
H2B -.4469(4) .1291(3) -.0474(3) .111 Uiso calc R 1 . H
H2C -.3579(4) .1324(3) -.1363(3) .111 Uiso calc R 1 . H
H3 -.2179(3) -.1330(2) .0393(2) .043 Uiso calc R 1 . H
H4 -.0005(2) .3677(2) .1242(2) .042 Uiso calc R 1 . H
H5A -.1212(3) .2464(2) .3004(2) .062 Uiso calc R 1 . H
H5B -.1629(3) .3499(2) .2375(2) .062 Uiso calc R 1 . H
H6A -.1843(4) .3699(3) .4118(3) .102 Uiso calc R 1 . H
H6B -.0529(4) .4650(3) .3941(3) .102 Uiso calc R 1 . H
H6C -.0113(4) .3619(3) .4567(3) .102 Uiso calc R 1 . H
H8 .2562(3) -.1984(2) .3441(2) .062 Uiso calc R 1 . H
H9 .1556(4) -.3847(2) .3047(2) .071 Uiso calc R 1 . H
H10 -.0710(4) -.4460(2) .1727(3) .069 Uiso calc R 1 . H
H11 -.1957(3) -.3179(2) .0783(2) .057 Uiso calc R 1 . H
H14 .5785(3) .3267(2) .2597(2) .049 Uiso calc R 1 . H
H15 .6335(3) .4800(2) .1629(2) .056 Uiso calc R 1 . H
H16 .4379(3) .5639(2) .0725(2) .056 Uiso calc R 1 . H
H17 .1877(3) .4963(2) .0801(2) .049 Uiso calc R 1 . H
H20 .4420(3) .1008(2) .1591(2) .055 Uiso calc R 1 . H
H21 .6559(3) .0228(2) .1758(2) .065 Uiso calc R 1 . H
H22 .8038(3) -.0020(2) .3424(3) .074 Uiso calc R 1 . H
H23 .7415(4) .0527(3) .4939(3) .080 Uiso calc R 1 . H
H24 .5305(3) .1349(2) .4787(2) .060 Uiso calc R 1 . H
H26 .4900(4) .3655(2) .4588(2) .074 Uiso calc R 1 . H
H27 .4928(5) .4195(3) .6317(3) .105 Uiso calc R 1 . H
H28 .2989(6) .3344(3) .7046(3) .104 Uiso calc R 1 . H
H29 .1082(4) .1919(3) .6094(3) .086 Uiso calc R 1 . H
H30 .1094(3) .1323(2) .4380(2) .062 Uiso calc R 1 . H
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ni O1 . 1.8369(15) yes
Ni N1 . 1.853(2) yes
Ni N3 . 1.864(2) yes
Ni P . 2.1829(6) yes
S C1 . 1.767(2) yes
S C2 . 1.783(3) yes
P C25 . 1.815(2) yes
P C19 . 1.816(2) yes
P C13 . 1.821(2) yes
O1 C7 . 1.320(3) yes
O2 C4 . 1.417(3) yes
O2 C5 . 1.426(3) yes
N1 C3 . 1.300(3) yes
N1 N2 . 1.398(2) yes
N2 C1 . 1.316(3) yes
N3 C1 . 1.345(3) yes
N3 C4 . 1.451(3) yes
C3 C12 . 1.430(3) yes
C4 C18 . 1.510(3) yes
C5 C6 . 1.493(4) yes
C7 C12 . 1.404(3) yes
C7 C8 . 1.416(3) ?
C8 C9 . 1.371(4) ?
C9 C10 . 1.383(4) ?
C10 C11 . 1.376(4) ?
C11 C12 . 1.412(3) ?
C13 C14 . 1.390(3) ?
C13 C18 . 1.403(3) ?
C14 C15 . 1.389(3) ?
C15 C16 . 1.378(3) ?
C16 C17 . 1.385(3) ?
C17 C18 . 1.391(3) ?
C19 C24 . 1.386(3) ?
C19 C20 . 1.389(3) ?
C20 C21 . 1.384(3) ?
C21 C22 . 1.368(4) ?
C22 C23 . 1.376(4) ?
C23 C24 . 1.391(3) ?
C25 C26 . 1.381(4) ?
C25 C30 . 1.382(3) ?
C26 C27 . 1.389(4) ?
C27 C28 . 1.370(5) ?
C28 C29 . 1.371(5) ?
C29 C30 . 1.398(4) ?