#------------------------------------------------------------------------------
#$Date: 2011-01-02 22:00:31 +0200 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2011785.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_2011785
loop_
_publ_author_name
'Arendse, Malcolm J.'
'Anderson, Gordon K.'
'Rath, Nigam P.'
_publ_section_title
;
[Ethylene-1,2-bis(diphenylphosphine)-P,P']dinitratoplatinum(II) and
cis-[bis(diphenylphosphinomethyl)diphenylphosphine oxide-O,P]platinum(II)
dinitrate dihydrate
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              237
_journal_page_last               239
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Pt (C25 H22 O P)2] , 2N O3 , 2H2 O'
_chemical_formula_moiety         'C50 H44 O2 P2 Pt 2+ , 2N O3 - , 2H2 O'
_chemical_formula_sum            'C50 H48 N2 O10 P4 Pt'
_chemical_formula_weight         1155.87
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.810(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.9843(2)
_cell_length_b                   16.3998(2)
_cell_length_c                   22.6979(3)
_cell_measurement_temperature    213(2)
_cell_volume                     4827.47(11)
_diffrn_ambient_temperature      213(2)
_exptl_crystal_density_diffrn    1.590
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_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_database_code               2011785
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Pt .182726(10) .204725(9) .003104(6) .02892(5) Uani d . 1 . . Pt
P1 .18770(7) .01680(6) .03614(5) .0323(2) Uani d . 1 . . P
P2 .30255(7) .16328(6) .06942(4) .0307(2) Uani d . 1 . . P
P4 .03177(7) .31332(6) -.07763(4) .0306(2) Uani d . 1 . . P
P3 .23171(7) .33152(6) -.01454(4) .0294(2) Uani d . 1 . . P
O1 .12074(18) .08824(16) .01458(12) .0355(6) Uani d . 1 . . O
O2 .0593(2) .22744(16) -.05720(12) .0359(6) Uani d . 1 . . O
C1 .3169(3) .0557(2) .04889(19) .0357(9) Uani d . 1 . . C
H1A .3557 .0508 .0131 .043 Uiso calc R 1 . . H
H1B .3533 .0254 .0808 .043 Uiso calc R 1 . . H
C2 .1074(3) .3829(2) -.03149(16) .0301(8) Uani d . 1 . . C
H2A .0724 .3945 .0049 .036 Uiso calc R 1 . . H
H2B .1181 .4343 -.0523 .036 Uiso calc R 1 . . H
C3 .1823(3) -.0594(3) -.02035(18) .0364(9) Uani d . 1 . . C
C4 .2190(3) -.0392(3) -.0751(2) .0449(11) Uani d . 1 . . C
H4 .2556 .0097 -.0796 .054 Uiso calc R 1 . . H
C5 .2017(3) -.0909(3) -.1227(2) .0540(12) Uani d . 1 . . C
H5 .2253 -.0770 -.1599 .065 Uiso calc R 1 . . H
C6 .1488(3) -.1637(3) -.1150(2) .0533(12) Uani d . 1 . . C
H6 .1375 -.1992 -.1472 .064 Uiso calc R 1 . . H
C7 .1128(3) -.1846(3) -.0610(2) .0487(11) Uani d . 1 . . C
H7 .0775 -.2340 -.0564 .058 Uiso calc R 1 . . H
C8 .1289(3) -.1324(2) -.01336(19) .0399(10) Uani d . 1 . . C
H8 .1038 -.1461 .0235 .048 Uiso calc R 1 . . H
C9 .1436(3) -.0252(2) .10322(18) .0358(9) Uani d . 1 . . C
C10 .0405(3) -.0169(3) .1153(2) .0529(12) Uani d . 1 . . C
H10 -.0045 .0118 .0891 .063 Uiso calc R 1 . . H
C11 .0040(4) -.0510(4) .1662(2) .0659(15) Uani d . 1 . . C
H11 -.0662 -.0462 .1738 .079 Uiso calc R 1 . . H
C12 .0686(4) -.0913(3) .2050(2) .0566(13) Uani d . 1 . . C
H12 .0433 -.1133 .2397 .068 Uiso calc R 1 . . H
C13 .1707(4) -.1001(3) .1936(2) .0555(13) Uani d . 1 . . C
H13 .2150 -.1286 .2203 .067 Uiso calc R 1 . . H
C14 .2091(3) -.0672(3) .1429(2) .0464(11) Uani d . 1 . . C
H14 .2792 -.0733 .1353 .056 Uiso calc R 1 . . H
C15 .2530(3) .1628(2) .14238(17) .0338(9) Uani d . 1 . . C
C16 .1587(3) .1993(3) .15237(19) .0427(10) Uani d . 1 . . C
H16 .1218 .2264 .1216 .051 Uiso calc R 1 . . H
C17 .1197(4) .1956(3) .2079(2) .0569(13) Uani d . 1 . . C
H17 .0563 .2205 .2149 .068 Uiso calc R 1 . . H
C18 .1733(4) .1554(4) .2526(2) .0615(14) Uani d . 1 . . C
H18 .1458 .1523 .2900 .074 Uiso calc R 1 . . H
C19 .2677(4) .1194(3) .2432(2) .0574(13) Uani d . 1 . . C
H19 .3044 .0926 .2742 .069 Uiso calc R 1 . . H
C20 .3072(3) .1231(3) .18804(19) .0466(11) Uani d . 1 . . C
H20 .3710 .0986 .1813 .056 Uiso calc R 1 . . H
C21 .4310(3) .2060(2) .07728(17) .0347(8) Uani d . 1 . . C
C22 .4538(3) .2624(3) .1216(2) .0435(10) Uani d . 1 . . C
H22 .4031 .2772 .1478 .052 Uiso calc R 1 . . H
C23 .5513(3) .2969(3) .1275(2) .0513(12) Uani d . 1 . . C
H23 .5667 .3353 .1574 .062 Uiso calc R 1 . . H
C24 .6254(3) .2747(3) .0892(2) .0515(12) Uani d . 1 . . C
H24 .6911 .2986 .0927 .062 Uiso calc R 1 . . H
C25 .6039(3) .2180(3) .0462(2) .0542(13) Uani d . 1 . . C
H25 .6557 .2022 .0210 .065 Uiso calc R 1 . . H
C26 .5062(3) .1834(3) .0392(2) .0458(11) Uani d . 1 . . C
H26 .4914 .1451 .0092 .055 Uiso calc R 1 . . H
C27 .2946(3) .3916(2) .04347(17) .0340(9) Uani d . 1 . . C
C28 .2443(3) .4043(3) .09558(18) .0407(10) Uani d . 1 . . C
H28 .1778 .3831 .1000 .049 Uiso calc R 1 . . H
C29 .2935(4) .4485(3) .1407(2) .0502(11) Uani d . 1 . . C
H29 .2602 .4573 .1760 .060 Uiso calc R 1 . . H
C30 .3907(4) .4797(3) .1343(2) .0523(12) Uani d . 1 . . C
H30 .4230 .5102 .1650 .063 Uiso calc R 1 . . H
C31 .4410(4) .4662(3) .0830(2) .0492(11) Uani d . 1 . . C
H31 .5078 .4869 .0791 .059 Uiso calc R 1 . . H
C32 .3936(3) .4225(3) .03731(18) .0400(10) Uani d . 1 . . C
H32 .4278 .4137 .0023 .048 Uiso calc R 1 . . H
C33 .3046(3) .3417(2) -.08010(17) .0331(9) Uani d . 1 . . C
C34 .3606(3) .2762(3) -.0998(2) .0470(11) Uani d . 1 . . C
H34 .3643 .2276 -.0779 .056 Uiso calc R 1 . . H
C35 .4114(4) .2826(3) -.1521(2) .0617(14) Uani d . 1 . . C
H35 .4503 .2384 -.1652 .074 Uiso calc R 1 . . H
C36 .4048(4) .3531(4) -.1845(2) .0598(14) Uani d . 1 . . C
H36 .4384 .3567 -.2201 .072 Uiso calc R 1 . . H
C37 .3493(3) .4189(3) -.16521(19) .0507(12) Uani d . 1 . . C
H37 .3452 .4672 -.1876 .061 Uiso calc R 1 . . H
C38 .2995(3) .4133(3) -.11276(18) .0407(10) Uani d . 1 . . C
H38 .2622 .4581 -.0992 .049 Uiso calc R 1 . . H
C39 .0620(3) .3281(3) -.15259(17) .0355(9) Uani d . 1 . . C
C40 .1162(3) .2691(3) -.1819(2) .0476(11) Uani d . 1 . . C
H40 .1363 .2206 -.1625 .057 Uiso calc R 1 . . H
C41 .1404(4) .2819(4) -.2398(2) .0652(15) Uani d . 1 . . C
H41 .1772 .2421 -.2600 .078 Uiso calc R 1 . . H
C42 .1107(4) .3527(4) -.2675(2) .0648(16) Uani d . 1 . . C
H42 .1259 .3607 -.3071 .078 Uiso calc R 1 . . H
C43 .0586(4) .4128(3) -.2383(2) .0577(13) Uani d . 1 . . C
H43 .0407 .4619 -.2576 .069 Uiso calc R 1 . . H
C44 .0332(3) .4002(3) -.18068(19) .0442(10) Uani d . 1 . . C
H44 -.0034 .4402 -.1606 .053 Uiso calc R 1 . . H
C45 -.1037(3) .3306(3) -.07207(17) .0358(9) Uani d . 1 . . C
C46 -.1683(3) .2804(3) -.1066(2) .0489(11) Uani d . 1 . . C
H46 -.1405 .2443 -.1338 .059 Uiso calc R 1 . . H
C47 -.2735(3) .2839(3) -.1009(2) .0574(13) Uani d . 1 . . C
H47 -.3174 .2492 -.1235 .069 Uiso calc R 1 . . H
C48 -.3138(4) .3377(3) -.0623(2) .0591(13) Uani d . 1 . . C
H48 -.3856 .3404 -.0590 .071 Uiso calc R 1 . . H
C49 -.2510(4) .3878(3) -.0282(2) .0576(13) Uani d . 1 . . C
H49 -.2795 .4245 -.0016 .069 Uiso calc R 1 . . H
C50 -.1448(3) .3841(3) -.0330(2) .0471(11) Uani d . 1 . . C
H50 -.1013 .4182 -.0097 .056 Uiso calc R 1 . . H
N1 .4261(4) .1013(3) -.3800(2) .0706(14) Uani d D 1 . . N
O1' .3394(3) .0785(3) -.3863(2) .0986(15) Uani d D 1 . . O
O2' .4521(6) .1520(3) -.3451(4) .197(4) Uani d D 1 . . O
O3' .4894(4) .0692(5) -.4115(2) .134(3) Uani d D 1 . . O
N2 .4542(3) .0616(3) -.1235(2) .0621(11) Uani d D 1 . . N
O4' .3736(4) .0737(3) -.1525(2) .1134(18) Uani d D 1 . . O
O5' .4504(4) .0573(4) -.0712(2) .126(2) Uani d D 1 . . O
O6' .5311(3) .0467(4) -.1487(2) .1161(19) Uani d D 1 . . O
O1S .2451(4) .0921(3) -.2614(3) .1214(18) Uani d . 1 . . O
H1 .2961 .0710 -.2264 .146 Uiso d R 1 . . H
H2 .5414 .1193 -.2888 .146 Uiso d R 1 . . H
O2S .6009(4) .0920(4) -.2605(3) .152(3) Uani d . 1 . . O
H1' .5656 .0777 -.2201 .182 Uiso d R 1 . . H
H2' .2829 .1438 -.2641 .182 Uiso d R 1 . . H
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
Pt .02579(7) .02957(8) .03125(8) -.00202(7) -.00010(5) .00199(7)
P1 .0270(5) .0309(5) .0391(6) -.0011(4) .0019(4) .0033(4)
P2 .0249(5) .0329(5) .0341(5) -.0014(4) .0007(4) .0032(4)
P4 .0307(5) .0294(5) .0312(5) -.0025(4) -.0023(4) .0001(4)
P3 .0290(5) .0297(5) .0295(5) -.0036(4) .0008(4) -.0003(4)
O1 .0261(13) .0312(15) .0489(17) -.0066(11) -.0021(12) .0041(12)
O2 .0368(14) .0321(15) .0377(15) -.0044(11) -.0093(12) .0026(11)
C1 .0266(18) .034(2) .046(2) -.0007(16) .0032(17) .0045(18)
C2 .0322(19) .032(2) .0263(19) -.0001(16) -.0007(15) -.0019(16)
C3 .0276(18) .040(2) .042(2) .0014(17) .0027(17) .0031(18)
C4 .032(2) .047(3) .056(3) -.0006(19) .009(2) .003(2)
C5 .045(3) .071(4) .047(3) .006(2) .011(2) -.005(2)
C6 .043(2) .058(3) .058(3) .008(2) -.003(2) -.018(3)
C7 .042(2) .042(3) .061(3) -.0021(19) .000(2) -.008(2)
C8 .035(2) .037(2) .047(2) .0015(18) .0000(18) .0021(19)
C9 .038(2) .029(2) .041(2) -.0048(17) .0009(18) .0020(17)
C10 .043(2) .062(3) .054(3) .006(2) .009(2) .014(2)
C11 .057(3) .078(4) .066(3) .004(3) .026(3) .015(3)
C12 .074(3) .057(3) .040(3) -.017(3) .009(2) .002(2)
C13 .067(3) .053(3) .044(3) -.012(2) -.013(2) .009(2)
C14 .042(2) .047(3) .050(3) -.003(2) -.003(2) .007(2)
C15 .032(2) .036(2) .033(2) -.0054(17) -.0003(16) .0026(17)
C16 .035(2) .050(3) .043(2) .001(2) .0059(17) .010(2)
C17 .045(3) .076(4) .051(3) .000(2) .015(2) .008(3)
C18 .060(3) .086(4) .039(3) -.012(3) .010(2) .005(3)
C19 .059(3) .074(4) .039(3) -.003(3) -.007(2) .014(2)
C20 .040(2) .060(3) .039(2) .002(2) -.0042(19) .007(2)
C21 .0247(17) .036(2) .043(2) -.0022(17) -.0015(15) .0103(19)
C22 .032(2) .047(3) .051(3) -.0021(18) -.0042(19) .002(2)
C23 .043(2) .045(3) .064(3) -.009(2) -.015(2) .008(2)
C24 .032(2) .042(3) .079(4) -.0091(19) -.005(2) .017(2)
C25 .031(2) .055(3) .077(3) .001(2) .015(2) .008(3)
C26 .035(2) .046(3) .056(3) -.0030(19) .002(2) .003(2)
C27 .039(2) .031(2) .032(2) -.0041(17) -.0045(17) .0009(17)
C28 .044(2) .038(2) .040(2) -.0030(18) .0001(19) .0007(19)
C29 .067(3) .047(3) .036(2) -.001(2) -.001(2) -.006(2)
C30 .064(3) .042(3) .049(3) -.008(2) -.019(2) -.004(2)
C31 .048(3) .048(3) .051(3) -.017(2) -.009(2) .006(2)
C32 .040(2) .043(2) .037(2) -.0078(19) -.0015(18) .0054(19)
C33 .0285(19) .039(2) .032(2) -.0074(16) .0021(16) -.0013(17)
C34 .042(2) .047(3) .053(3) .0018(19) .009(2) .004(2)
C35 .054(3) .070(4) .063(3) .007(3) .024(2) -.011(3)
C36 .047(3) .088(4) .046(3) -.015(3) .018(2) -.003(3)
C37 .045(2) .069(3) .038(2) -.018(2) .005(2) .009(2)
C38 .039(2) .043(2) .040(2) -.0073(18) .0028(18) .0016(19)
C39 .032(2) .041(2) .034(2) -.0079(17) -.0033(16) -.0021(18)
C40 .044(2) .049(3) .049(3) -.003(2) -.001(2) -.011(2)
C41 .056(3) .091(4) .050(3) -.006(3) .012(2) -.024(3)
C42 .057(3) .103(5) .036(3) -.035(3) .009(2) -.003(3)
C43 .062(3) .067(4) .043(3) -.025(3) -.006(2) .014(2)
C44 .044(2) .048(3) .040(2) -.007(2) -.0026(19) .002(2)
C45 .035(2) .036(2) .036(2) -.0014(17) -.0019(17) .0102(18)
C46 .040(2) .055(3) .050(3) -.008(2) -.004(2) -.007(2)
C47 .039(2) .063(3) .070(3) -.015(2) -.007(2) .006(3)
C48 .036(2) .066(3) .076(4) .004(2) .003(2) .019(3)
C49 .044(3) .056(3) .074(3) .015(2) .009(2) -.002(3)
C50 .041(2) .043(3) .057(3) .006(2) .001(2) -.001(2)
N1 .073(3) .061(3) .076(3) -.015(3) -.019(3) .031(3)
O1' .073(3) .095(3) .127(4) -.020(3) .004(3) .022(3)
O2' .271(9) .056(3) .244(8) .018(4) -.178(7) -.024(4)
O3' .073(3) .240(7) .089(4) .008(4) .015(3) .079(4)
N2 .054(3) .077(3) .057(3) .009(2) .011(2) -.008(2)
O4' .072(3) .125(4) .143(5) .014(3) -.001(3) .048(4)
O5' .122(4) .198(6) .061(3) -.052(4) .034(3) -.039(3)
O6' .068(3) .207(6) .075(3) .041(3) .022(2) .011(3)
O1S .095(3) .106(4) .163(5) .017(3) .010(3) -.021(4)
O2S .083(3) .239(7) .132(5) -.026(4) -.016(3) .096(5)
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
Pt O2 . 2.089(2) yes
Pt O1 . 2.094(2) yes
Pt P3 . 2.2168(10) yes
Pt P2 . 2.2178(10) yes
P1 O1 . 1.525(3) yes
P1 C3 . 1.790(4) ?
P1 C9 . 1.791(4) ?
P1 C1 . 1.804(4) yes
P2 C15 . 1.806(4) ?
P2 C21 . 1.810(4) ?
P2 C1 . 1.837(4) yes
P4 O2 . 1.520(3) yes
P4 C39 . 1.781(4) ?
P4 C45 . 1.792(4) ?
P4 C2 . 1.806(4) yes
P3 C27 . 1.807(4) ?
P3 C33 . 1.810(4) ?
P3 C2 . 1.844(4) yes
C3 C4 . 1.392(6) ?
C3 C8 . 1.395(6) ?
C4 C5 . 1.384(6) ?
C5 C6 . 1.393(7) ?
C6 C7 . 1.376(7) ?
C7 C8 . 1.387(6) ?
C9 C10 . 1.386(6) ?
C9 C14 . 1.391(6) ?
C10 C11 . 1.387(7) ?
C11 C12 . 1.358(7) ?
C12 C13 . 1.370(7) ?
C13 C14 . 1.385(6) ?
C15 C20 . 1.386(5) ?
C15 C16 . 1.392(5) ?
C16 C17 . 1.382(6) ?
C17 C18 . 1.371(7) ?
C18 C19 . 1.387(7) ?
C19 C20 . 1.377(6) ?
C21 C26 . 1.385(6) ?
C21 C22 . 1.388(6) ?
C22 C23 . 1.387(6) ?
C23 C24 . 1.376(7) ?
C24 C25 . 1.368(7) ?
C25 C26 . 1.392(6) ?
C27 C28 . 1.395(6) ?
C27 C32 . 1.396(5) ?
C28 C29 . 1.386(6) ?
C29 C30 . 1.376(7) ?
C30 C31 . 1.381(7) ?
C31 C32 . 1.380(6) ?
C33 C34 . 1.384(6) ?
C33 C38 . 1.388(6) ?
C34 C35 . 1.388(6) ?
C35 C36 . 1.372(7) ?
C36 C37 . 1.380(7) ?
C37 C38 . 1.385(6) ?
C39 C40 . 1.386(6) ?
C39 C44 . 1.386(6) ?
C40 C41 . 1.381(7) ?
C41 C42 . 1.368(8) ?
C42 C43 . 1.381(8) ?
C43 C44 . 1.381(6) ?
C45 C50 . 1.374(6) ?
C45 C46 . 1.390(6) ?
C46 C47 . 1.379(6) ?
C47 C48 . 1.366(7) ?
C48 C49 . 1.370(7) ?
C49 C50 . 1.389(6) ?
N1 O2' . 1.186(6) ?
N1 O1' . 1.188(5) ?
N1 O3' . 1.233(7) ?
N2 O5' . 1.192(5) ?
N2 O6' . 1.200(5) ?
N2 O4' . 1.225(5) ?