#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/06/4020697.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_4020697
loop_
_publ_author_name
'William R. Dolbier, Jr.'
'Yi-An Zhai'
'Merle A. Battiste'
'Khalil A. Abboud'
'Ion Ghiviriga'
_publ_section_title
;
 A Highly Pyramidalized Cage Alkene Formed via
 the Double Diels-Alder Cycloaddition of
 syn-4,5,13,14-Bis(dehydro)octafluoroparacyclophane
 to Anthracene
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              10336
_journal_page_last               10341
_journal_paper_doi               10.1021/jo051488v
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C30 H14 F8 O'
_chemical_formula_weight         542.41
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 105.490(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2818(7)
_cell_length_b                   14.745(2)
_cell_length_c                   15.9431(11)
_cell_measurement_temperature    173(2)
_cell_volume                     2102.8(3)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_meas      0
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4020697
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 1.14214(15) 0.17587(11) 0.52306(9) 0.0750(4) Uani 1 1 d . . .
F2 F 1.20031(13) 0.10863(10) 0.41693(13) 0.0804(5) Uani 1 1 d . . .
F3 F 1.10969(12) 0.31722(8) 0.44080(9) 0.0570(3) Uani 1 1 d . . .
F4 F 1.17061(13) 0.24832(9) 0.33631(10) 0.0620(4) Uani 1 1 d . . .
F5 F 0.36348(11) 0.17573(7) 0.20082(8) 0.0480(3) Uani 1 1 d . . .
F6 F 0.48626(15) 0.11200(8) 0.11965(6) 0.0527(3) Uani 1 1 d . . .
F7 F 0.39286(12) 0.04042(9) 0.29080(8) 0.0562(3) Uani 1 1 d . . .
F8 F 0.50456(16) -0.02367(7) 0.20353(8) 0.0618(4) Uani 1 1 d . . .
O1 O 0.60764(13) 0.28154(7) 0.52238(7) 0.0295(2) Uani 1 1 d . . .
C1 C 0.66113(18) 0.04177(10) 0.33011(10) 0.0295(3) Uani 1 1 d . . .
C2 C 0.68504(16) 0.08703(9) 0.40938(9) 0.0253(3) Uani 1 1 d . . .
C3 C 0.83037(17) 0.11482(10) 0.45446(10) 0.0272(3) Uani 1 1 d . . .
C4 C 0.94931(18) 0.09726(11) 0.41925(11) 0.0341(4) Uani 1 1 d . . .
C5 C 0.9269(2) 0.03683(12) 0.34882(12) 0.0400(4) Uani 1 1 d . . .
H5A H 1.0105 0.0148 0.3312 0.048 Uiso 1 1 calc R . .
C6 C 0.7855(2) 0.00931(11) 0.30520(11) 0.0376(4) Uani 1 1 d . . .
H6A H 0.7718 -0.0319 0.2579 0.045 Uiso 1 1 calc R . .
C7 C 1.08912(19) 0.15491(14) 0.43802(14) 0.0464(5) Uani 1 1 d . . .
C8 C 1.06827(18) 0.24894(12) 0.38301(13) 0.0403(4) Uani 1 1 d . . .
C9 C 0.91288(17) 0.26044(10) 0.32291(11) 0.0302(3) Uani 1 1 d . . .
C10 C 0.79092(16) 0.28514(9) 0.35321(9) 0.0234(3) Uani 1 1 d . . .
C11 C 0.64569(15) 0.25684(9) 0.30749(9) 0.0224(3) Uani 1 1 d . . .
C12 C 0.62581(17) 0.20420(10) 0.23263(9) 0.0268(3) Uani 1 1 d . . .
C13 C 0.7447(2) 0.19640(11) 0.19458(10) 0.0355(4) Uani 1 1 d . . .
H13A H 0.7277 0.1719 0.1377 0.043 Uiso 1 1 calc R . .
C14 C 0.8859(2) 0.22407(12) 0.23905(11) 0.0371(4) Uani 1 1 d . . .
H14A H 0.9659 0.2184 0.2126 0.045 Uiso 1 1 calc R . .
C15 C 0.49773(18) 0.13849(11) 0.20260(10) 0.0323(3) Uani 1 1 d . . .
C16 C 0.5152(2) 0.04620(11) 0.25986(11) 0.0359(4) Uani 1 1 d . . .
C17 C 0.56442(18) 0.12550(10) 0.44981(10) 0.0286(3) Uani 1 1 d . . .
H17A H 0.4612 0.1047 0.4193 0.034 Uiso 1 1 calc R . .
C18 C 0.6111(2) 0.09992(11) 0.54522(12) 0.0410(4) Uani 1 1 d . . .
H18A H 0.5472 0.0680 0.5726 0.049 Uiso 1 1 calc R . .
C19 C 0.7472(2) 0.12542(11) 0.58727(11) 0.0420(4) Uani 1 1 d . . .
H19A H 0.7891 0.1130 0.6473 0.050 Uiso 1 1 calc R . .
C20 C 0.83149(19) 0.17590(10) 0.53305(10) 0.0316(3) Uani 1 1 d . . .
H20A H 0.9344 0.1941 0.5668 0.038 Uiso 1 1 calc R . .
C21 C 0.73368(16) 0.25725(9) 0.49026(9) 0.0240(3) Uani 1 1 d . . .
C22 C 0.79555(16) 0.33071(9) 0.44041(9) 0.0238(3) Uani 1 1 d . . .
H22A H 0.8980 0.3516 0.4723 0.029 Uiso 1 1 calc R . .
C23 C 0.68250(16) 0.40706(10) 0.42044(9) 0.0240(3) Uani 1 1 d . . .
C24 C 0.70922(18) 0.49605(10) 0.44707(10) 0.0280(3) Uani 1 1 d . . .
H24A H 0.8063 0.5148 0.4790 0.034 Uiso 1 1 calc R . .
C25 C 0.5909(2) 0.55806(10) 0.42626(10) 0.0324(3) Uani 1 1 d . . .
H25A H 0.6074 0.6192 0.4452 0.039 Uiso 1 1 calc R . .
C26 C 0.45033(19) 0.53133(11) 0.37842(11) 0.0328(3) Uani 1 1 d . . .
H26A H 0.3719 0.5746 0.3631 0.039 Uiso 1 1 calc R . .
C27 C 0.42281(17) 0.44130(11) 0.35247(10) 0.0296(3) Uani 1 1 d . . .
H27A H 0.3258 0.4227 0.3204 0.036 Uiso 1 1 calc R . .
C28 C 0.53934(16) 0.37928(10) 0.37427(9) 0.0240(3) Uani 1 1 d . . .
C29 C 0.52770(15) 0.27846(9) 0.35595(9) 0.0229(3) Uani 1 1 d . . .
H29A H 0.4248 0.2591 0.3232 0.027 Uiso 1 1 calc R . .
C30 C 0.58531(16) 0.22881(9) 0.44375(9) 0.0236(3) Uani 1 1 d . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 C7 1.349(2) . ?
F2 C7 1.352(2) . ?
F3 C8 1.349(2) . ?
F4 C8 1.354(2) . ?
F5 C15 1.3551(19) . ?
F6 C15 1.3557(18) . ?
F7 C16 1.356(2) . ?
F8 C16 1.3529(19) . ?
O1 C21 1.4419(17) . ?
O1 C30 1.4424(17) . ?
C1 C2 1.394(2) . ?
C1 C6 1.401(2) . ?
C1 C16 1.511(2) . ?
C2 C3 1.409(2) . ?
C2 C17 1.541(2) . ?
C3 C4 1.390(2) . ?
C3 C20 1.541(2) . ?
C4 C5 1.405(2) . ?
C4 C7 1.513(3) . ?
C5 C6 1.373(3) . ?
C7 C8 1.624(3) . ?
C8 C9 1.513(2) . ?
C9 C10 1.393(2) . ?
C9 C14 1.400(2) . ?
C10 C11 1.4134(19) . ?
C10 C22 1.5343(19) . ?
C11 C12 1.3940(19) . ?
C11 C29 1.5329(19) . ?
C12 C13 1.398(2) . ?
C12 C15 1.509(2) . ?
C13 C14 1.376(3) . ?
C15 C16 1.622(2) . ?
C17 C18 1.514(2) . ?
C17 C30 1.542(2) . ?
C18 C19 1.317(3) . ?
C19 C20 1.508(3) . ?
C20 C21 1.548(2) . ?
C21 C30 1.441(2) . ?
C21 C22 1.542(2) . ?
C22 C23 1.5138(19) . ?
C23 C24 1.381(2) . ?
C23 C28 1.397(2) . ?
C24 C25 1.399(2) . ?
C25 C26 1.381(2) . ?
C26 C27 1.394(2) . ?
C27 C28 1.388(2) . ?
C28 C29 1.5134(19) . ?
C29 C30 1.5432(19) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 9853028
