data_2004926
_journal_name_full  'Acta Crystallographica'
_journal_year       1996
_journal_volume    'C52'
_journal_page_first     1101
_journal_page_last     1104
_publ_section_title
;
Two Forms of Bromo(cycloheptatrienylidene)bis(triphenylphosphine)platinum(II)
;
_chemical_formula_iupac     '[Pt Br (C7 H6) (C18 H15 P)2] B F4 , C4 H8 O'
_chemical_formula_moiety     'C43 H36 Br P2 Pt , B F4 , C4 H8 O'
_chemical_formula_sum     'C47 H44 B Br F4 O P2 Pt'
_chemical_formula_weight     1048.57
_symmetry_cell_setting    'orthorhombic'
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
'1/2-x,-y,1/2+z'
'-x,1/2+y,1/2-z'
'1/2+x,1/2-y,-z'
_symmetry_space_group_name_H-M     'P 21 21 21'
_cell_length_a     10.943(3)
_cell_length_b     15.861(4)
_cell_length_c     27.756(7)
_cell_angle_alpha     90
_cell_angle_beta     90
_cell_angle_gamma     90
_cell_volume     4817(2)
_cell_formula_units_Z     4
_exptl_crystal_density_diffrn     1.446
_cell_measurement_temperature     293
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Pt 1.53790(8) .74033(5) .40212(3)  .0397(2)
Br 1.7432(2) .7448(2) .44304(8)  .0549(8)
P1 1.5402(8) .8856(3) .3916(2)  .045(2)
P2 1.5449(7) .5954(3) .4041(3)  .042(2)
C1 1.361(2) .737(2) .3813(7)  .044(6)
C2 1.330(2) .733(2) .3316(8)  .057(6)
C3 1.219(2) .735(2) .3097(9)  .069(7)
C4 1.100(3) .749(2) .3290(10)  .089(8)
C5 1.073(3) .758(2) .3787(10)  .095(9)
C6 1.149(2) .762(2) .4196(9)  .077(8)
C7 1.276(2) .754(2) .4183(7)  .055(6)
C21 1.523(2) .9437(13) .4507(8)  .049(6)
C22 1.522(3) .898(2) .4905(10)  .075(8)
C23 1.503(3) .946(2) .5349(12)  .097(11)
C24 1.474(3) 1.034(2) .5349(11)  .094(10)
C25 1.463(3) 1.076(2) .4916(11)  .089(9)
C26 1.485(3) 1.033(2) .4449(10)  .080(9)
C31 1.684(2) .921(2) .3608(9)  .048(7)
C32 1.710(3) 1.008(2) .3617(11)  .077(9)
C33 1.804(3) 1.036(2) .3374(11)  .073(9)
C34 1.874(3) .967(2) .3103(13)  .097(11)
C35 1.850(3) .892(2) .3046(11)  .086(10)
C36 1.745(3) .866(2) .3337(11)  .082(9)
C41 1.427(2) .9248(15) .3535(9)  .050(7)
C42 1.315(3) .947(2) .3689(10)  .078(9)
C43 1.219(4) .983(3) .334(2)  .121(14)
C44 1.245(4) .986(2) .2897(14)  .113(13)
C45 1.357(3) .952(2) .2727(12)  .094(10)
C46 1.447(2) .9232(14) .3039(9)  .054(6)
C51 1.544(3) .5621(15) .4668(9)  .064(7)
C52 1.630(3) .503(2) .4836(9)  .063(7)
C53 1.623(3) .478(2) .5311(10)  .077(9)
C54 1.519(3) .506(2) .5591(10)  .078(9)
C55 1.443(3) .561(2) .5438(10)  .077(9)
C56 1.450(3) .590(2) .4951(10)  .073(8)
C61 1.416(2) .5405(14) .3725(8)  .040(6)
C62 1.423(2) .546(2) .3243(10)  .061(8)
C63 1.337(3) .509(2) .2987(9)  .062(7)
C64 1.240(3) .463(2) .3176(13)  .094(11)
C65 1.235(4) .456(2) .3705(14)  .110(12)
C66 1.324(4) .502(2) .3943(13)  .109(11)
C71 1.675(3) .543(2) .3744(10)  .057(8)
C72 1.768(3) .593(2) .3530(10)  .064(8)
C73 1.873(3) .549(2) .3301(10)  .071(9)
C74 1.871(2) .464(2) .3319(9)  .053(7)
C75 1.791(3) .420(2) .3507(9)  .060(7)
C76 1.693(2) .462(2) .3733(9)  .055(8)
O80 .526(4) .716(2) .2373(14)  .087(13)
C81 .635(6) .707(3) .225(2)  .06(2)
C82 .622(8) .756(6) .171(3)  .13(3)
C83 .507(5) .723(4) .155(2)  .08(2)
C84 .479(11) .693(7) .193(4)  .11(5)
O90 .245(6) .750(4) .045(2)  .18(2)
C91 .142(9) .705(6) .044(3)  .17(4)
C92 .165(9) .661(6) -.005(3)  .15(3)
C93 .245(6) .714(4) -.028(2)  .10(2)
C94 .305(6) .768(5) .015(3)  .11(2)
B 1.0000(12) .7225(9) .1973(5)  .43(7)
F1 1.1212(12) .7330(9) .1941(5)  .138(7)
F2 .9464(12) .7972(9) .2049(5)  .209(12)
F3 .9747(12) .6706(9) .2341(5)  .31(2)
F4 .9578(12) .6890(9) .1563(5)  .207(12)