#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005073.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_2005073
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year      1996
_journal_page_first     1689
_journal_page_last     1691
_publ_section_title
;
Haloaryl Carboranes. I.
1,4-Bis[2-phenyl-1,2-dicarba-closo-dodecaboran(12)-1-yl]-
2,3,5,6-tetrafluorobenzene
;
_chemical_formula_moiety     'C22 H30 B20 F4'
_chemical_formula_sum     'C22 H30 B20 F4'
_chemical_formula_weight     586.66
_symmetry_cell_setting    'monoclinic'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
_cell_length_a     8.710(3)
_cell_length_b     12.988(2)
_cell_length_c     14.069(3)
_cell_angle_alpha     90.00
_cell_angle_beta     102.44(4)
_cell_angle_gamma     90.00
_cell_volume     1554.2(7)
_cell_formula_units_Z     2
_exptl_crystal_density_diffrn     1.254
_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
C11 1  .3651(2)  .05379(11)  .44136(11)  .0329(4)
C12 1  .4875(2)  .01308(13)  .40384(11)  .0390(4)
C13 1  .6155(2)  -.03630(13)  .45942(12)  .0388(4)
F12 1  .48556(14)  .01763(10)  .30859(7)  .0650(4)
F13 1  .72295(13)  -.06660(10)  .41038(8)  .0656(4)
C22 1  .4664(2)  .33576(11)  .36287(7)  .0574(5)
C23 1  .60400(14)  .38545(12)  .40831(10)  .0687(6)
C24 1  .64017(13)  .39647(12)  .50895(10)  .0678(6)
C25 1  .5387(2)  .35780(12)  .56414(7)  .0682(6)
C26 1  .40107(14)  .30811(11)  .51870(8)  .0558(5)
C21 1  .36490(12)  .29709(9)  .41807(8)  .0418(4)
H22 1  .4381(2)  .3272(2)  .28431(7)  .092(3)
H23 1  .6832(2)  .4156(2)  .36524(13)  .092(3)
H24 1  .7476(2)  .4353(2)  .54443(14)  .092(3)
H25 1  .5669(2)  .3664(2)  .64270(7)  .092(3)
H26 1  .3219(2)  .2779(2)  .56179(11)  .092(3)
C1 1  .2231(2)  .10596(12)  .37936(11)  .0341(4)
C2 1  .2196(2)  .23872(12)  .36755(12)  .0383(4)
B3 1  .1019(2)  .1800(2)  .43629(15)  .0407(5)
B4 1  .0393(2)  .0612(2)  .37677(15)  .0408(5)
B5 1  .1246(2)  .0511(2)  .27346(14)  .0412(5)
B6 1  .2414(2)  .16290(15)  .27022(13)  .0396(5)
B7 1  .0311(3)  .2822(2)  .3562(2)  .0473(5)
B8 1  -.0868(2)  .1708(2)  .3608(2)  .0500(5)
B9 1  -.0739(3)  .0918(2)  .2593(2)  .0492(5)
B10 1  .0538(3)  .1541(2)  .19325(15)  .0476(5)
B11 1  .1160(3)  .2717(2)  .25373(15)  .0452(5)
B12 1  -.0788(3)  .2278(2)  .2469(2)  .0522(6)
H3 1  .128(2)    .1905(14)  .5137(14)  .055(2)
H4 1  .034(2)    -.0058(15)  .4217(13)  .055(2)
H5 1  .170(2)    -.0215(16)  .2552(14)  .055(2)
H6 1  .360(2)    .1644(14)  .2516(13)  .055(2)
H7 1  .019(2)    .3584(15)  .3895(13)  .055(2)
H8 1 -0.191(2)    .1744(14)  .4009(14)  .055(2)
H9 1 -0.171(2)    .0397(15)  .2233(14)  .055(2)
H10 1  .047(2)    .1445(14)  .1151(14)  .055(2)
H11 1  .157(2)    .3404(15)  .2215(14)  .055(2)
H12 1 -0.177(2)    .2702(15)  .2014(13)  .055(2)
_cod_database_code 2005073