data_2004759
_journal_name_full  'Acta Crystallographica'
_journal_year      1996
_journal_volume    'C52'
_journal_page_first     858
_journal_page_last     861
_publ_section_title
;
Tris(4,4'-bipyrimidine)ruthenium(II) Bis(hexafluorophosphate) Acetone Solvate
;
_chemical_formula_iupac     '[Ru (C8 H6 N4)3] (P F6)2 , C3 H6 O'
_chemical_formula_moiety     'C24 H18 N12 F12 P2 Ru, C3 H6 O'
_chemical_formula_sum     ' C27 H24 F12 N12 O P2 Ru'
_chemical_formula_weight     923.59
_symmetry_cell_setting    'Orthorhombic'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
'-x,1/2-y,z'
x,-y,1/2-z
'-x,1/2+y,1/2-z'
'-x,-y,-z'
x,1/2+y,-z
'-x,y,1/2+z'
x,1/2-y,1/2+z
'1/2+x,1/2+y,1/2+z'
'1/2-x,-y,1/2+z'
'1/2+x,1/2-y,-z'
'1/2-x,y,-z'
'1/2-x,1/2-y,1/2-z'
'1/2+x,y,1/2-z'
'1/2-x,1/2+y,z'
'1/2+x,-y,z'
_symmetry_space_group_name_H-M     'I b c a'
_cell_length_a     12.007(3)
_cell_length_b     18.708(5)
_cell_length_c     31.213(10)
_cell_angle_alpha     90
_cell_angle_beta     90
_cell_angle_gamma     90
_cell_volume     7011(3)
_cell_formula_units_Z     8
_exptl_crystal_density_diffrn     1.750
_cell_measurement_temperature     293(2)
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ru 1.000  .50000  .25000  .119920(10)
                                     .0366(2)
N11 1.000  .4978(2)  .1764(2)  .16976(9)  .0444(11)
N15 1.000  .5803(3)  .1188(2)  .22997(10)  .0673(14)
N21 1.000  .3315(3)  .2264(2)  .12421(8)  .0440(10)
N25 1.000  .1425(3)  .2336(2)  .10117(13)  .0657(14)
N31 1.000  .4843(2)  .31921(15)  .06820(9)  .0417(12)
N35 1.000  .4477(3)  .4320(2)  .03628(10)  .0653(14)
C12 1.000  .3944(3)  .1567(2)  .18373(11)  .0493(12)
C13 1.000  .3821(4)  .1184(2)  .22101(12)  .0643(14)
C14 1.000  .4773(4)  .1006(3)  .24290(14)  .0737(18)
C16 1.000  .5854(3)  .1551(2)  .19368(11)  .0550(12)
C22 1.000  .3011(3)  .1819(2)  .15631(11)  .0497(12)
C23 1.000  .1923(3)  .1618(2)  .16165(14)  .0663(16)
C24 1.000  .1147(4)  .1895(2)  .1332(2)  .0777(19)
C26 1.000  .2489(3)  .2502(2)  .09821(13)  .0530(12)
C32 1.000  .4877(3)  .2887(2)  .02874(11)  .0447(12)
C33 1.000  .4679(4)  .3287(2)  -.00767(11)  .0577(14)
C34 1.000  .4480(4)  .4009(2)  -.00236(13)  .0693(14)
C36 1.000  .4649(3)  .3901(2)  .06971(11)  .0510(12)
O1 1.000  .25000  .1871(2)  .00000  .105(2)
C1 1.000  .25000  .1218(4)  .00000  .083(3)
C2 1.000  .2397(6)  .0791(3)  .0407(2)  .114(3)
P 1.000  .15372(10)  .44854(6)  .14201(4)  .0667(4)
F1 1.000  .1461(3)  .37040(13)  .16247(9)  .0913(12)
F2 1.000  .2027(3)  .4752(2)  .18626(10)  .1163(14)
F3 1.000  .0335(3)  .4650(2)  .16006(11)  .1157(14)
F4 1.000  .1012(4)  .4204(2)  .09958(9)  .151(2)
F5 1.000  .2729(4)  .4309(2)  .12609(14)  .157(2)
F6 1.000  .1589(4)  .5269(2)  .12312(11)  .1200(18)
H13 1.000  .3121(4)  .1052(2)  .23101(12)  .072(4)
H14 1.000  .4702(4)  .0744(3)  .26807(14)  .072(4)
H16 1.000  .6560(3)  .1670(2)  .18368(11)  .072(4)
H23 1.000  .1713(3)  .1307(2)  .18346(14)  .072(4)
H24 1.000  .0403(4)  .1770(2)  .1366(2)  .072(4)
H26 1.000  .2692(3)  .2812(2)  .07626(13)  .072(4)
H33 1.000  .4680(4)  .3079(2)  -.03472(11)  .072(4)
H34 1.000  .4344(4)  .4288(2)  -.02644(13)  .072(4)
H36 1.000  .4636(3)  .4114(2)  .09663(11)  .072(4)
H2A 1.000  .2335(6)  .1111(3)  .0646(2)  .33(4)
H2B 1.000  .1745(6)  .0495(3)  .0392(2)  .33(4)
H2C 1.000  .3044(6)  .0496(3)  .0441(2)  .33(4)