#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012305.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_2012305
loop_
_publ_author_name
'G\"une\;s, B\.ilal'
'Nerg\.iz , Emel'
'\.ide, Semra'
'\;sah\.in, Ertan'
'\.Ir\.i\;sl\.i, Sev\.il'
_publ_section_title
;
[Bis(diphenylphosphino)methane][1,3-bis(diphenylphosphino)propane]platinum(II)
dibromide
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1282
_journal_page_last               1284
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Pt (C25 H22 P2) (C27 H26 P2)] Br2'
_chemical_formula_moiety         'C52 H48 P4 Pt 2+, 2Br -'
_chemical_formula_sum            'C52 H48 Br2 P4 Pt'
_chemical_formula_weight         1151.69
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                104.059(9)
_cell_angle_beta                 96.781(9)
_cell_angle_gamma                114.310(10)
_cell_formula_units_Z            2
_cell_length_a                   12.534(2)
_cell_length_b                   13.044(2)
_cell_length_c                   17.633(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2469.8(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.549
_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               2012305
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 .94915(5) .76574(5) .72180(3) .0503(2) Uani d . 1 . . Pt
P1 .7654(4) .6648(3) .6262(2) .0557(9) Uani d . 1 . . P
P2 .9787(4) .5975(3) .6865(2) .0539(9) Uani d . 1 . . P
P3 1.1181(4) .8877(3) .8302(2) .0549(8) Uani d . 1 . . P
P4 .9417(3) .9414(3) .7847(2) .0529(8) Uani d . 1 . . P
Br1 .19117(19) .27414(18) .02867(12) .0837(6) Uani d . 1 . . Br
Br2 .9315(2) .2065(2) .47593(15) .0961(7) Uani d . 1 . . Br
C1 .7661(18) .5686(16) .5319(9) .068(4) Uani d . 1 . . C
H1A .6863 .5314 .4957 .081 Uiso calc R 1 . . H
H1B .8224 .6177 .5069 .081 Uiso calc R 1 . . H
C2 .7990(16) .4740(14) .5399(10) .068(4) Uani d . 1 . . C
H2A .7782 .4173 .4867 .081 Uiso calc R 1 . . H
H2B .7507 .4321 .5719 .081 Uiso calc R 1 . . H
C3 .9334(16) .5186(14) .5790(9) .061(4) Uani d . 1 . . C
H3A .9822 .5708 .5523 .073 Uiso calc R 1 . . H
H3B .9503 .4510 .5700 .073 Uiso calc R 1 . . H
C4 1.0359(14) .9628(14) .8798(9) .058(3) Uani d . 1 . . C
H4A .9899 .9221 .9132 .069 Uiso calc R 1 . . H
H4B 1.0878 1.0459 .9104 .069 Uiso calc R 1 . . H
C11 .7095(15) .7607(14) .5903(9) .060(4) Uani d . 1 . . C
C12 .782(2) .8373(17) .5551(12) .079(5) Uani d . 1 . . C
H12 .8570 .8411 .5520 .095 Uiso calc R 1 . . H
C13 .746(2) .9081(19) .5247(13) .084(5) Uani d . 1 . . C
H13 .7962 .9634 .5039 .101 Uiso calc R 1 . . H
C14 .627(3) .893(2) .5264(12) .095(7) Uani d . 1 . . C
H14 .5990 .9379 .5041 .114 Uiso calc R 1 . . H
C15 .556(2) .818(2) .5588(12) .088(6) Uani d . 1 . . C
H15 .4797 .8117 .5606 .106 Uiso calc R 1 . . H
C16 .5975(17) .7481(16) .5905(11) .075(5) Uani d . 1 . . C
H16 .5472 .6929 .6115 .090 Uiso calc R 1 . . H
C21 .6465(14) .5730(13) .6650(9) .056(3) Uani d . 1 . . C
C22 .6513(15) .5997(16) .7452(11) .066(4) Uani d . 1 . . C
H22 .7158 .6691 .7804 .080 Uiso calc R 1 . . H
C23 .5663(18) .530(2) .7767(12) .083(5) Uani d . 1 . . C
H23 .5753 .5508 .8322 .099 Uiso calc R 1 . . H
C24 .4654(17) .4269(18) .7256(17) .093(7) Uani d . 1 . . C
H24 .4062 .3797 .7465 .112 Uiso calc R 1 . . H
C25 .455(2) .397(2) .6447(15) .101(7) Uani d . 1 . . C
H25 .3897 .3286 .6096 .121 Uiso calc R 1 . . H
C26 .5471(19) .4721(17) .6139(12) .086(6) Uani d . 1 . . C
H26 .5395 .4525 .5585 .103 Uiso calc R 1 . . H
C31 .8979(15) .4849(13) .7306(9) .058(3) Uani d . 1 . . C
C32 .8594(16) .5139(15) .7991(10) .066(4) Uani d . 1 . . C
H32 .8737 .5919 .8224 .079 Uiso calc R 1 . . H
C33 .7988(19) .4275(18) .8345(12) .080(5) Uani d . 1 . . C
H33 .7712 .4468 .8799 .096 Uiso calc R 1 . . H
C34 .782(2) .3178(18) .8009(15) .091(6) Uani d . 1 . . C
H34 .7449 .2603 .8245 .110 Uiso calc R 1 . . H
C35 .8192(19) .2864(17) .7325(15) .086(6) Uani d . 1 . . C
H35 .8036 .2080 .7096 .103 Uiso calc R 1 . . H
C36 .8785(18) .3694(15) .6976(12) .075(5) Uani d . 1 . . C
H36 .9054 .3482 .6522 .091 Uiso calc R 1 . . H
C41 1.1343(15) .6245(14) .7131(10) .061(4) Uani d . 1 . . C
C42 1.1754(19) .5801(17) .7687(12) .081(5) Uani d . 1 . . C
H42 1.1239 .5382 .7963 .097 Uiso calc R 1 . . H
C43 1.2949(18) .6002(18) .7816(15) .087(6) Uani d . 1 . . C
H43 1.3218 .5674 .8161 .105 Uiso calc R 1 . . H
C44 1.3724(16) .6653(19) .7459(17) .096(7) Uani d . 1 . . C
H44 1.4518 .6770 .7558 .115 Uiso calc R 1 . . H
C45 1.334(2) .716(2) .6932(14) .089(6) Uani d . 1 . . C
H45 1.3887 .7647 .6703 .107 Uiso calc R 1 . . H
C46 1.2175(17) .6940(18) .6766(12) .079(5) Uani d . 1 . . C
H46 1.1913 .7251 .6404 .095 Uiso calc R 1 . . H
C51 1.1821(14) .8395(13) .9023(9) .055(3) Uani d . 1 . . C
C52 1.1116(16) .7731(17) .9439(11) .072(4) Uani d . 1 . . C
H52 1.0306 .7558 .9356 .086 Uiso calc R 1 . . H
C53 1.158(2) .732(2) .9970(13) .095(6) Uani d . 1 . . C
H53 1.1096 .6931 1.0274 .114 Uiso calc R 1 . . H
C54 1.275(2) .747(2) 1.0059(15) .099(7) Uani d . 1 . . C
H54 1.3049 .7155 1.0396 .119 Uiso calc R 1 . . H
C55 1.3480(19) .813(2) .9626(14) .089(6) Uani d . 1 . . C
H55 1.4278 .8262 .9686 .106 Uiso calc R 1 . . H
C56 1.3008(17) .8565(19) .9115(12) .079(5) Uani d . 1 . . C
H56 1.3491 .8983 .8824 .095 Uiso calc R 1 . . H
C61 1.2447(14) .9999(13) .8089(11) .064(4) Uani d . 1 . . C
C62 1.2651(16) .982(2) .7337(12) .078(5) Uani d . 1 . . C
H62 1.2153 .9126 .6915 .093 Uiso calc R 1 . . H
C63 1.363(3) 1.073(3) .723(2) .126(11) Uani d . 1 . . C
H63 1.3756 1.0629 .6710 .151 Uiso calc R 1 . . H
C64 1.443(2) 1.177(3) .783(2) .116(10) Uani d . 1 . . C
H64 1.5097 1.2339 .7729 .139 Uiso calc R 1 . . H
C65 1.420(2) 1.190(2) .855(2) .108(8) Uani d . 1 . . C
H65 1.4706 1.2601 .8969 .129 Uiso calc R 1 . . H
C66 1.3238(15) 1.1031(16) .8705(15) .084(6) Uani d . 1 . . C
H66 1.3123 1.1142 .9225 .101 Uiso calc R 1 . . H
C71 1.0196(13) 1.0691(13) .7529(10) .055(3) Uani d . 1 . . C
C72 1.0511(16) 1.0589(16) .6799(11) .070(4) Uani d . 1 . . C
H72 1.0375 .9851 .6469 .083 Uiso calc R 1 . . H
C73 1.1027(19) 1.158(2) .6556(13) .084(5) Uani d . 1 . . C
H73 1.1181 1.1506 .6048 .101 Uiso calc R 1 . . H
C74 1.1300(18) 1.2644(19) .7064(14) .082(5) Uani d . 1 . . C
H74 1.1660 1.3307 .6900 .099 Uiso calc R 1 . . H
C75 1.1081(18) 1.2807(15) .7801(15) .088(6) Uani d . 1 . . C
H75 1.1309 1.3566 .8145 .106 Uiso calc R 1 . . H
C76 1.0508(17) 1.1818(13) .8035(12) .075(5) Uani d . 1 . . C
H76 1.0331 1.1912 .8537 .090 Uiso calc R 1 . . H
C81 .8034(13) .9498(12) .8033(9) .055(3) Uani d . 1 . . C
C82 .7456(15) .9852(15) .7523(11) .066(4) Uani d . 1 . . C
H82 .7745 1.0001 .7079 .079 Uiso calc R 1 . . H
C83 .6463(17) .9991(16) .7652(12) .077(5) Uani d . 1 . . C
H83 .6072 1.0232 .7304 .092 Uiso calc R 1 . . H
C84 .6044(19) .975(2) .8347(16) .099(7) Uani d . 1 . . C
H84 .5374 .9844 .8457 .118 Uiso calc R 1 . . H
C85 .662(2) .940(3) .8833(15) .106(8) Uani d . 1 . . C
H85 .6345 .9250 .9281 .127 Uiso calc R 1 . . H
C86 .7597(17) .9263(18) .8681(12) .075(5) Uani d . 1 . . C
H86 .7977 .9006 .9023 .090 Uiso calc 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 .0532(3) .0437(3) .0521(3) .0216(2) .0135(2) .0129(2)
P1 .060(2) .0495(19) .0492(19) .0207(17) .0078(16) .0118(15)
P2 .057(2) .0457(19) .061(2) .0242(17) .0219(17) .0169(16)
P3 .055(2) .0483(19) .058(2) .0217(17) .0139(17) .0159(16)
P4 .053(2) .0468(19) .056(2) .0224(16) .0102(16) .0146(16)
Br1 .0856(13) .0758(12) .0702(11) .0266(10) .0194(9) .0093(9)
Br2 .1171(17) .0744(12) .0960(15) .0393(12) .0245(13) .0353(11)
C1 .089(12) .071(10) .042(7) .044(9) .009(7) .006(7)
C2 .076(11) .051(8) .065(9) .029(8) .005(8) .005(7)
C3 .083(11) .056(8) .055(8) .039(8) .032(8) .015(7)
C4 .057(8) .055(8) .058(8) .029(7) .011(7) .010(7)
C11 .061(9) .058(9) .058(8) .027(7) .006(7) .018(7)
C12 .086(13) .072(11) .079(12) .034(10) .020(10) .029(9)
C13 .094(14) .084(13) .086(13) .047(12) .024(11) .033(11)
C14 .15(2) .100(15) .069(12) .085(16) .018(13) .036(11)
C15 .093(14) .101(15) .068(11) .049(12) .007(10) .024(11)
C16 .074(11) .066(10) .067(10) .022(9) .005(8) .017(8)
C21 .056(8) .045(7) .060(8) .020(6) .009(7) .012(6)
C22 .052(8) .064(9) .074(10) .018(7) .008(7) .025(8)
C23 .082(13) .113(16) .074(11) .056(13) .027(10) .041(11)
C24 .055(10) .066(11) .14(2) .013(9) .001(11) .043(13)
C25 .079(13) .077(13) .093(16) -.007(11) .006(11) .023(12)
C26 .084(13) .069(11) .065(10) .010(10) .008(9) .008(9)
C31 .069(9) .044(7) .062(9) .025(7) .021(7) .018(6)
C32 .070(10) .055(9) .071(10) .030(8) .016(8) .015(7)
C33 .092(13) .075(12) .082(12) .034(10) .042(11) .037(10)
C34 .104(16) .068(12) .109(16) .030(11) .035(13) .055(12)
C35 .093(14) .054(10) .118(17) .032(10) .036(13) .040(11)
C36 .091(13) .054(9) .082(12) .036(9) .034(10) .012(8)
C41 .062(9) .053(8) .070(9) .031(7) .014(7) .013(7)
C42 .091(13) .066(11) .087(13) .045(10) .027(11) .010(9)
C43 .064(11) .072(12) .122(17) .035(10) .004(11) .026(11)
C44 .043(9) .078(13) .15(2) .022(9) .009(11) .015(13)
C45 .082(13) .090(14) .096(14) .042(12) .038(11) .017(11)
C46 .074(12) .081(12) .084(12) .033(10) .036(10) .026(10)
C51 .063(9) .051(8) .050(7) .025(7) .013(6) .013(6)
C52 .059(9) .079(11) .077(11) .030(9) .007(8) .030(9)
C53 .090(15) .126(19) .084(13) .057(14) .028(11) .044(13)
C54 .123(19) .105(17) .100(16) .069(15) .033(14) .051(14)
C55 .069(11) .103(15) .112(16) .055(11) .014(11) .042(13)
C56 .068(11) .088(13) .081(12) .035(10) .017(9) .031(10)
C61 .051(8) .045(8) .090(12) .016(7) .007(8) .027(8)
C62 .062(10) .104(14) .087(12) .043(10) .042(9) .043(11)
C63 .13(2) .16(3) .17(3) .10(2) .09(2) .10(3)
C64 .056(12) .089(17) .20(3) .020(12) .024(17) .07(2)
C65 .061(12) .075(14) .16(3) .016(10) .012(14) .028(15)
C66 .049(9) .063(10) .117(16) .017(8) .002(9) .014(10)
C71 .052(8) .046(7) .071(9) .022(6) .018(7) .024(7)
C72 .064(10) .068(10) .068(10) .022(8) .019(8) .020(8)
C73 .090(14) .086(14) .086(13) .035(11) .038(11) .046(11)
C74 .078(12) .081(13) .098(14) .029(10) .027(11) .056(12)
C75 .079(12) .040(8) .127(18) .010(8) .012(12) .034(10)
C76 .086(12) .037(7) .089(12) .021(8) .021(10) .015(8)
C81 .055(8) .041(7) .069(9) .024(6) .021(7) .011(6)
C82 .060(9) .060(9) .086(11) .030(8) .028(8) .032(8)
C83 .077(12) .062(10) .086(12) .032(9) .022(10) .012(9)
C84 .062(11) .097(16) .118(18) .033(11) .026(12) .007(13)
C85 .087(15) .14(2) .097(16) .041(15) .047(13) .053(15)
C86 .069(11) .095(13) .077(11) .044(10) .028(9) .037(10)
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 P1 . 2.322(4) yes
Pt P2 . 2.323(4) yes
Pt P3 . 2.337(4) yes
Pt P4 . 2.336(4) yes
P1 C1 . 1.827(15) yes
P1 C11 . 1.859(16) yes
P1 C21 . 1.815(16) yes
P2 C3 . 1.814(15) yes
P2 C31 . 1.818(15) yes
P2 C41 . 1.813(16) yes
P3 C4 . 1.847(15) yes
P3 C51 . 1.794(15) yes
P3 C61 . 1.816(16) yes
P4 C4 . 1.822(16) yes
P4 C71 . 1.812(14) yes
P4 C81 . 1.843(15) yes
C1 C2 . 1.48(2) yes
C2 C3 . 1.54(2) yes
C1 H1A . .9700 no
C1 H1B . .9700 no
C2 H2A . .9700 no
C2 H2B . .9700 no
C3 H3A . .9700 no
C3 H3B . .9700 no
C4 H4A . .9700 no
C4 H4B . .9700 no
C11 C16 . 1.35(2) no
C11 C12 . 1.38(3) no
C12 C13 . 1.37(3) no
C12 H12 . .9300 no
C13 C14 . 1.42(3) no
C13 H13 . .9300 no
C14 C15 . 1.33(3) no
C14 H14 . .9300 no
C15 C16 . 1.41(3) no
C15 H15 . .9300 no
C16 H16 . .9300 no
C21 C22 . 1.36(2) no
C21 C26 . 1.38(2) no
C22 C23 . 1.36(3) no
C22 H22 . .9300 no
C23 C24 . 1.40(3) no
C23 H23 . .9300 no
C24 C25 . 1.36(3) no
C24 H24 . .9300 no
C25 C26 . 1.43(3) no
C25 H25 . .9300 no
C26 H26 . .9300 no
C31 C32 . 1.38(2) no
C31 C36 . 1.38(2) no
C32 C33 . 1.41(2) no
C32 H32 . .9300 no
C33 C34 . 1.33(3) no
C33 H33 . .9300 no
C34 C35 . 1.37(3) no
C34 H34 . .9300 no
C35 C36 . 1.37(3) no
C35 H35 . .9300 no
C36 H36 . .9300 no
C41 C42 . 1.40(3) no
C41 C46 . 1.41(2) no
C42 C43 . 1.39(3) no
C42 H42 . .9300 no
C43 C44 . 1.34(3) no
C43 H43 . .9300 no
C44 C45 . 1.41(3) no
C44 H44 . .9300 no
C45 C46 . 1.35(3) no
C45 H45 . .9300 no
C46 H46 . .9300 no
C51 C52 . 1.38(2) no
C51 C56 . 1.39(2) no
C52 C53 . 1.37(3) no
C52 H52 . .9300 no
C53 C54 . 1.38(3) no
C53 H53 . .9300 no
C54 C55 . 1.41(3) no
C54 H54 . .9300 no
C55 C56 . 1.37(3) no
C55 H55 . .9300 no
C56 H56 . .9300 no
C61 C62 . 1.36(3) no
C61 C66 . 1.38(3) no
C62 C63 . 1.38(4) no
C62 H62 . .9300 no
C63 C64 . 1.37(4) no
C63 H63 . .9300 no
C64 C65 . 1.33(4) no
C64 H64 . .9300 no
C65 C66 . 1.38(3) no
C65 H65 . .9300 no
C66 H66 . .9300 no
C71 C72 . 1.38(2) no
C71 C76 . 1.38(2) no
C72 C73 . 1.39(3) no
C72 H72 . .9300 no
C73 C74 . 1.33(3) no
C73 H73 . .9300 no
C74 C75 . 1.34(3) no
C74 H74 . .9300 no
C75 C76 . 1.38(3) no
C75 H75 . .9300 no
C76 H76 . .9300 no
C81 C82 . 1.37(2) no
C81 C86 . 1.37(2) no
C82 C83 . 1.37(2) no
C82 H82 . .9300 no
C83 C84 . 1.44(3) no
C83 H83 . .9300 no
C84 C85 . 1.33(3) no
C84 H84 . .9300 no
C85 C86 . 1.36(3) no
C85 H85 . .9300 no
C86 H86 . .9300 no