#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/49/2004939.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_2004939
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year       1996
_journal_page_first     1384
_journal_page_last     1388
_publ_section_title
;
1,4-Bis(4'-[2.2.2]paracyclophanyl)buta-1,3-diyne and its Bis[silver(I)
hexafluoroantimonate] Complex
;
_chemical_formula_iupac     'C52 H46'
_chemical_formula_sum     'C52 H46'
_chemical_formula_weight     670.89
_symmetry_cell_setting    'orthorhombic'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'
_symmetry_space_group_name_H-M     'F d d 2'
_cell_length_a     26.319(7)
_cell_length_b     16.313(4)
_cell_length_c     17.842(4)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     7660(3)
_cell_formula_units_Z     8
_exptl_crystal_density_diffrn     1.163
_cell_measurement_temperature     178(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
C1 1  .39071(12)  .5350(2)  .5000(2)  .0550(9)
H1A 1  .40257(12)  .5375(2)  .4474(2)  .066
H1B 1  .41502(12)  .5004(2)  .5282(2)  .066
C2 1  .39170(12)  .6216(2)  .5329(2)  .0495(8)
H2A 1  .42746(12)  .6398(2)  .5374(2)  .059
H2B 1  .37430(12)  .6594(2)  .4979(2)  .059
C3 1  .36670(11)  .6277(2)  .6086(2)  .0414(7)
C4 1  .38781(10)  .5940(2)  .6743(2)  .0418(7)
C5 1  .36094(11)  .5959(2)  .7422(2)  .0436(7)
H5 1  .37605(11)  .5730(2)  .7858(2)  .052
C6 1  .31296(11)  .6303(2)  .7474(2)  .0447(8)
C7 1  .29267(12)  .6639(2)  .6822(2)  .0481(8)
H7 1  .25977(12)  .6878(2)  .6840(2)  .058
C8 1  .31886(12)  .6637(2)  .6149(2)  .0472(8)
H8 1  .30390(12)  .6886(2)  .5721(2)  .057
C9 1  .28383(12)  .6294(2)  .8205(2)  .0521(8)
H9A 1  .29194(12)  .6800(2)  .8486(2)  .063
H9B 1  .29573(12)  .5823(2)  .8508(2)  .063
C10 1  .22578(13)  .6233(2)  .8119(2)  .0568(9)
H10A 1  .21034(13)  .6158(2)  .8620(2)  .068
H10B 1  .21280(13)  .6754(2)  .7909(2)  .068
C11 1  .20943(11)  .5536(2)  .7618(2)  .0485(8)
C12 1  .22657(12)  .4748(2)  .7729(2)  .0509(8)
H12 1  .24644(12)  .4627(2)  .8159(2)  .061
C13 1  .21541(12)  .4127(2)  .7224(2)  .0506(8)
H13 1  .22873(12)  .3594(2)  .7310(2)  .061
C14 1  .18532(11)  .4262(2)  .6597(2)  .0509(8)
C15 1  .16618(12)  .5051(3)  .6500(2)  .0585(9)
H15 1  .14465(12)  .5165(3)  .6086(2)  .070
C16 1  .17802(12)  .5668(2)  .6997(2)  .0562(9)
H16 1  .16444(12)  .6200(2)  .6916(2)  .067
C17 1  .17647(14)  .3590(2)  .6029(2)  .0612(10)
H17A 1  .14025(14)  .3427(2)  .6046(2)  .073
H17B 1  .19703(14)  .3106(2)  .6170(2)  .073
C18 1  .18997(13)  .3838(2)  .5223(2)  .0608(10)
H18A 1  .18762(13)  .3348(2)  .4897(2)  .073
H18B 1  .16466(13)  .4242(2)  .5043(2)  .073
C19 1  .24257(12)  .4205(2)  .5147(2)  .0503(8)
C20 1  .28589(13)  .3812(2)  .5389(2)  .0558(9)
H20 1  .28315(13)  .3279(2)  .5599(2)  .067
C21 1  .33351(13)  .4176(2)  .5334(2)  .0541(8)
H21 1  .36249(13)  .3892(2)  .5517(2)  .065
C22 1  .33941(11)  .4944(2)  .5017(2)  .0467(8)
C23 1  .29620(13)  .5333(2)  .4761(2)  .0517(8)
H23 1  .29919(13)  .5856(2)  .4531(2)  .062
C24 1  .24846(14)  .4978(2)  .4829(2)  .0529(8)
H24 1  .21940(14)  .5268(2)  .4657(2)  .063
C25 1  .43629(12)  .5545(2)  .6722(2)  .0494(8)
C26 1  .47695(11)  .5200(2)  .6711(2)  .0505(8)
_cod_database_code 2004939