#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/08/2100855.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2100855
_symmetry_space_group_name_H-M 'P 1 21/a 1'
_[local]_cod_cif_authors_sg_H-M 'P 21/a'
loop_
_publ_author_name
'Watson, W. H.'
'Kashyap, R. P.'
'Krawiec, M.'
'Marchand, A. P.'
'Reddy, C. M.'
'Gadgil, V. R.'
_publ_section_title
;
meso- and
D,L-D~3~-trishomocubylidene-D~3~-trishomocubane
oxides and
D,L-bi-D~3~-trishomocubyl
;
_journal_issue 5
_journal_name_full 'Acta Crystallographica Section B'
_journal_page_first 731
_journal_page_last 737
_journal_volume 48
_journal_year 1992
_chemical_formula_sum 'C22 H24 O'
_[local]_cod_chemical_formula_sum_orig 'C22 H24 O1'
_chemical_formula_weight 304.44
_symmetry_cell_setting monoclinic
_cell_angle_beta 96.440(10)
_cell_formula_units_Z 4
_cell_length_a 12.337(2)
_cell_length_b 6.361(3)
_cell_length_c 19.891(2)
_cell_volume 1551.1(9)
_diffrn_radiation_type Mo
_diffrn_radiation_wavelength 0.71069
_exptl_absorpt_coefficient_mu 0.072
_exptl_crystal_density_diffrn 1.303
_exptl_crystal_F_000 656
_[local]_cod_data_source_file st0578.cif
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O(1) .5196(3) .3150(5) .26530(10)
C(1) .4778(4) .1305(7) .2265(2)
C(2) .5018(4) .1110(8) .1545(2)
C(3) .4274(4) .2814(9) .1193(3)
C(4) .4104(5) .2080(10) .0465(3)
C(5) .3611(4) -.0010(10) .0632(3)
C(6) .2631(4) .0610(10) .0973(3)
C(7) .2416(5) -.1300(10) .1400(3)
C(8) .3538(4) -.1271(9) .1795(3)
C(9) .3575(4) .0899(8) .2129(2)
C(10) .4364(4) -.0865(8) .1266(3)
C(11) .3193(4) .2240(9) .1491(3)
C(12) .5506(4) .1030(7) .2896(2)
C(13) .5222(4) .0266(8) .3563(2)
C(14) .5533(4) -.2053(8) .3544(2)
C(15) .5738(5) -.2640(10) .4292(3)
C(16) .6637(4) -.1028(8) .4447(2)
C(17) .7477(4) -.1607(9) .3971(3)
C(18) .8110(4) .0421(9) .3904(3)
C(19) .7101(4) .1664(8) .3636(2)
C(20) .6677(4) .0441(7) .2998(2)
C(21) .6188(4) .1051(8) .4085(2)
C(22) .6687(4) -.1829(8) .3299(2)
H(2) .578(3) .122(6) .147(2)
H(3) .453(3) .422(6) .129(2)
H(4A) .479(3) .204(7) .023(2)
H(4B) .350(4) .295(8) .014(2)
H(5) .346(3) -.103(7) .025(2)
H(6) .200(3) .112(7) .069(2)
H(7A) .230(4) -.250(8) .111(3)
H(7B) .183(3) -.105(6) .166(2)
H(8) .379(3) -.240(7) .205(2)
H(9) .318(3) .100(6) .251(2)
H(10) .479(3) -.208(6) .116(2)
H(11) .278(3) .333(6) .158(2)
H(13) .455(3) .054(5) .367(2)
H(14) .506(3) -.286(6) .326(2)
H(15A) .507(3) -.243(6) .458(2)
H(15B) .605(3) -.413(7) .437(2)
H(16) .697(3) -.085(6) .491(2)
H(17) .790(3) -.271(7) .408(2)
H(18A) .847(3) .096(7) .437(2)
H(18B) .869(4) .031(7) .358(2)
H(19) .716(3) .322(6) .352(2)
H(20) .708(3) .065(6) .267(2)
H(21) .596(3) .207(6) .444(2)
H(22) .689(3) -.297(6) .301(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C(1) O(1) 1.466(5)
C(1) C(2) 1.499(5)
C(1) C(9) 1.500(6)
C(2) C(3) 1.538(6)
C(2) C(10) 1.561(6)
C(3) C(4) 1.513(7)
C(3) C(11) 1.562(7)
C(4) C(5) 1.517(8)
C(5) C(6) 1.504(7)
C(5) C(10) 1.576(7)
C(6) C(7) 1.524(8)
C(6) C(11) 1.568(7)
C(7) C(8) 1.513(7)
C(8) C(9) 1.530(7)
C(8) C(10) 1.567(7)
C(9) C(11) 1.557(6)
C(12) O(1) 1.469(5)
C(12) C(13) 1.491(6)
C(12) C(20) 1.484(6)
C(13) C(14) 1.526(7)
C(13) C(21) 1.571(6)
C(14) C(15) 1.526(6)
C(14) C(22) 1.563(6)
C(15) C(16) 1.515(7)
C(16) C(17) 1.526(7)
C(16) C(21) 1.576(6)
C(17) C(18) 1.521(7)
C(17) C(22) 1.570(6)
C(18) C(19) 1.520(7)
C(19) C(20) 1.530(6)
C(19) C(21) 1.564(6)
C(20) C(22) 1.562(6)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C(2) C(1) C(9) 96.4(4)
C(1) C(2) C(3) 101.9(4)
C(1) C(2) C(10) 104.9(4)
C(3) C(2) C(10) 98.5(4)
C(2) C(3) C(4) 103.4(4)
C(2) C(3) C(11) 98.8(4)
C(4) C(3) C(11) 105.1(4)
C(3) C(4) C(5) 94.3(4)
C(4) C(5) C(6) 103.3(5)
C(4) C(5) C(10) 105.3(4)
C(6) C(5) C(10) 99.3(4)
C(5) C(6) C(7) 103.9(5)
C(5) C(6) C(11) 98.7(4)
C(7) C(6) C(11) 104.6(4)
C(6) C(7) C(8) 94.2(5)
C(7) C(8) C(9) 102.6(5)
C(7) C(8) C(10) 106.2(5)
C(9) C(8) C(10) 98.4(4)
C(8) C(9) C(1) 102.4(4)
C(1) C(9) C(11) 104.8(4)
C(8) C(9) C(11) 98.6(4)
C(2) C(10) C(5) 104.9(4)
C(2) C(10) C(8) 104.0(4)
C(5) C(10) C(8) 103.0(4)
C(3) C(11) C(6) 103.7(4)
C(3) C(11) C(9) 104.1(4)
C(6) C(11) C(9) 104.2(4)
C(1) O(1) C(12) 60.1(2)
O(1) C(1) C(12) 60.0(3)
O(1) C(12) C(1) 59.8(3)
C(13) C(12) C(20) 96.8(4)
C(12) C(13) C(14) 102.1(4)
C(12) C(13) C(21) 104.4(4)
C(14) C(13) C(21) 98.6(4)
C(13) C(14) C(15) 103.1(4)
C(13) C(14) C(22) 99.2(4)
C(15) C(14) C(22) 105.6(4)
C(14) C(15) C(16) 94.1(4)
C(15) C(16) C(17) 104.1(4)
C(15) C(16) C(21) 105.2(4)
C(17) C(16) C(21) 98.4(4)
C(16) C(17) C(18) 103.9(4)
C(16) C(17) C(22) 98.7(4)
C(18) C(17) C(22) 106.1(4)
C(17) C(18) C(19) 93.7(4)
C(18) C(19) C(20) 102.5(4)
C(18) C(19) C(21) 106.5(4)
C(20) C(19) C(21) 98.4(4)
C(19) C(20) C(12) 102.8(4)
C(12) C(20) C(22) 104.6(4)
C(19) C(20) C(22) 99.5(4)
C(13) C(21) C(16) 103.7(4)
C(13) C(21) C(19) 104.0(4)
C(16) C(21) C(19) 103.4(4)
C(14) C(22) C(17) 104.0(4)
C(14) C(22) C(20) 103.6(4)
C(17) C(22) C(20) 102.7(4)
_cod_database_code 2100855