#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/29/2012992.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_2012992
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  o615
_journal_page_last  o618
_publ_section_title
;
The low-temperature phase transition of 9-methylfluoren-9-ol: comparison of
the crystal structures at 100 and 200 K
;
loop_
_publ_author_name
  'Morris, David G.'
  'Muir, Kenneth W.'
  'Ryder, Karl S.'
_chemical_formula_moiety  'C14 H12 O1'
_chemical_formula_sum            'C14 H12 O'
_[local]_cod_chemical_formula_sum_orig 'C14 H12 O1'
_chemical_formula_weight  196.24
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  8.7380(2)
_cell_length_b  11.4571(3)
_cell_length_c  11.7097(4)
_cell_angle_alpha  90.952(2)
_cell_angle_beta  103.4620(10)
_cell_angle_gamma  106.2250(10)
_cell_volume  1090.47(5)
_cell_formula_units_Z  4
_cell_measurement_temperature  200(2)
_exptl_crystal_density_diffrn  1.195
_diffrn_ambient_temperature  100
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  O1A 0.60712(14) 0.37270(9) 0.57885(8) 0.0427(3) Uani d . 1 . . O
  H1A 0.567(2) 0.4256(19) 0.6140(18) 0.067(6) Uiso d . 1 . . H
  C1A 0.59017(17) 0.26368(12) 0.63992(10) 0.0349(3) Uani d . 1 . . C
  C2A 0.42116(18) 0.21676(13) 0.66419(12) 0.0402(3) Uani d . 1 . . C
  C3A 0.2705(2) 0.18396(18) 0.58360(18) 0.0620(5) Uani d . 1 . . C
  H3A 0.2633 0.1865 0.5015 0.074 Uiso calc R 1 . . H
  C4A 0.1302(3) 0.1473(2) 0.6247(2) 0.0763(6) Uani d . 1 . . C
  H4A 0.0255 0.1247 0.5702 0.092 Uiso calc R 1 . . H
  C5A 0.1397(2) 0.14294(17) 0.7434(2) 0.0742(7) Uani d . 1 . . C
  H5A 0.0413 0.1176 0.7695 0.089 Uiso calc R 1 . . H
  C6A 0.2928(2) 0.17534(15) 0.82701(18) 0.0571(5) Uani d . 1 . . C
  H6A 0.2993 0.1716 0.9089 0.069 Uiso calc R 1 . . H
  C7A 0.43400(18) 0.21294(11) 0.78542(12) 0.0383(3) Uani d . 1 . . C
  C8A 0.60837(18) 0.25695(11) 0.84717(10) 0.0347(3) Uani d . 1 . . C
  C9A 0.70132(17) 0.28845(11) 0.76405(11) 0.0345(3) Uani d . 1 . . C
  C10A 0.8705(2) 0.33418(15) 0.80031(14) 0.0486(4) Uani d . 1 . . C
  H10A 0.9349 0.3552 0.7445 0.058 Uiso calc R 1 . . H
  C11A 0.9449(2) 0.34876(17) 0.92150(17) 0.0622(5) Uani d . 1 . . C
  H11A 1.0611 0.3812 0.9479 0.075 Uiso calc R 1 . . H
  C12A 0.8532(3) 0.31701(17) 1.00259(15) 0.0631(5) Uani d . 1 . . C
  H12A 0.9063 0.3273 1.0843 0.076 Uiso calc R 1 . . H
  C13A 0.6856(2) 0.27054(14) 0.96668(12) 0.0509(4) Uani d . 1 . . C
  H13A 0.6225 0.2477 1.0231 0.061 Uiso calc R 1 . . H
  C14A 0.6302(2) 0.17239(14) 0.56417(12) 0.0469(4) Uani d . 1 . . C
  H14A 0.5498 0.1537 0.4876 0.07 Uiso calc R 1 . . H
  H14B 0.6259 0.0973 0.6038 0.07 Uiso calc R 1 . . H
  H14C 0.7408 0.2074 0.5524 0.07 Uiso calc R 1 . . H
  O1B 0.51128(17) 0.44556(10) 0.35899(9) 0.0552(3) Uani d . 1 . . O
  H1B 0.530(2) 0.4066(19) 0.4196(19) 0.068(6) Uiso d . 1 . . H
  C1B 0.5441(2) 0.38851(11) 0.26106(10) 0.0389(3) Uani d . 1 . . C
  C2B 0.70203(18) 0.35180(12) 0.29519(10) 0.0375(3) Uani d . 1 . . C
  C3B 0.8611(2) 0.42323(19) 0.34731(14) 0.0642(5) Uani d . 1 . . C
  H3B 0.8834 0.5078 0.3683 0.077 Uiso calc R 1 . . H
  C4B 0.9871(2) 0.3687(3) 0.36816(16) 0.0823(8) Uani d . 1 . . C
  H4B 1.0966 0.4164 0.4039 0.099 Uiso calc R 1 . . H
  C5B 0.9551(2) 0.2465(3) 0.33758(15) 0.0755(7) Uani d . 1 . . C
  H5B 1.0436 0.2114 0.3514 0.091 Uiso calc R 1 . . H
  C6B 0.7976(2) 0.17341(18) 0.28733(13) 0.0520(4) Uani d . 1 . . C
  H6B 0.7765 0.0887 0.2677 0.062 Uiso calc R 1 . . H
  C7B 0.67036(17) 0.22773(12) 0.26625(10) 0.0337(3) Uani d . 1 . . C
  C8B 0.49380(16) 0.17472(11) 0.21596(10) 0.0314(3) Uani d . 1 . . C
  C9B 0.41716(17) 0.26655(12) 0.21489(10) 0.0346(3) Uani d . 1 . . C
  C10B 0.2485(2) 0.23922(19) 0.17298(14) 0.0553(4) Uani d . 1 . . C
  H10B 0.1956 0.3013 0.1723 0.066 Uiso calc R 1 . . H
  C11B 0.1578(2) 0.1201(2) 0.13209(16) 0.0708(6) Uani d . 1 . . C
  H11B 0.0417 0.1004 0.1042 0.085 Uiso calc R 1 . . H
  C12B 0.2333(2) 0.03017(19) 0.13124(16) 0.0653(5) Uani d . 1 . . C
  H12B 0.169 -0.0508 0.1017 0.078 Uiso calc R 1 . . H
  C13B 0.4015(2) 0.05584(13) 0.17277(13) 0.0487(4) Uani d . 1 . . C
  H13B 0.4535 -0.0067 0.1719 0.058 Uiso calc R 1 . . H
  C14B 0.5490(3) 0.47956(14) 0.16731(13) 0.0614(5) Uani d . 1 . . C
  H14D 0.4432 0.4975 0.1454 0.092 Uiso calc R 1 . . H
  H14E 0.5699 0.4446 0.0976 0.092 Uiso calc R 1 . . H
  H14F 0.6369 0.555 0.1987 0.092 Uiso calc R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  O1A 0.0706(7) 0.0431(5) 0.0310(4) 0.0335(5) 0.0230(4) 0.0154(4)
  C1A 0.0507(8) 0.0367(6) 0.0267(5) 0.0235(6) 0.0142(5) 0.0095(5)
  C2A 0.0468(8) 0.0367(7) 0.0430(7) 0.0218(6) 0.0102(6) 0.0091(5)
  C3A 0.0509(10) 0.0695(12) 0.0661(11) 0.0254(9) 0.0054(8) 0.0157(9)
  C4A 0.0505(11) 0.0763(14) 0.1052(17) 0.0248(10) 0.0164(11) 0.0272(12)
  C5A 0.0537(11) 0.0518(10) 0.138(2) 0.0245(8) 0.0512(12) 0.0324(11)
  C6A 0.0694(11) 0.0420(8) 0.0842(12) 0.0279(8) 0.0501(10) 0.0257(8)
  C7A 0.0528(8) 0.0274(6) 0.0480(7) 0.0209(5) 0.0262(6) 0.0127(5)
  C8A 0.0562(8) 0.0273(5) 0.0294(5) 0.0200(5) 0.0179(5) 0.0071(4)
  C9A 0.0485(7) 0.0314(6) 0.0310(5) 0.0193(5) 0.0147(5) 0.0083(4)
  C10A 0.0500(9) 0.0474(8) 0.0521(8) 0.0169(7) 0.0154(7) 0.0124(7)
  C11A 0.0585(10) 0.0546(10) 0.0598(10) 0.0139(8) -0.0081(8) 0.0010(8)
  C12A 0.0889(14) 0.0586(10) 0.0358(7) 0.0258(10) -0.0012(8) -0.0016(7)
  C13A 0.0873(12) 0.0460(8) 0.0289(6) 0.0312(8) 0.0184(7) 0.0064(5)
  C14A 0.0738(10) 0.0455(8) 0.0346(6) 0.0332(7) 0.0197(7) 0.0056(6)
  O1B 0.1129(10) 0.0467(6) 0.0281(5) 0.0521(7) 0.0249(5) 0.0091(4)
  C1B 0.0718(9) 0.0290(6) 0.0265(5) 0.0261(6) 0.0183(6) 0.0066(4)
  C2B 0.0505(8) 0.0370(6) 0.0249(5) 0.0088(6) 0.0140(5) 0.0029(5)
  C3B 0.0689(12) 0.0673(11) 0.0377(8) -0.0124(9) 0.0172(7) -0.0074(7)
  C4B 0.0406(10) 0.148(2) 0.0411(9) 0.0031(12) 0.0083(7) -0.0027(12)
  C5B 0.0506(10) 0.149(2) 0.0382(8) 0.0479(13) 0.0100(7) 0.0118(11)
  C6B 0.0599(10) 0.0775(11) 0.0361(7) 0.0441(9) 0.0161(7) 0.0130(7)
  C7B 0.0450(7) 0.0379(6) 0.0251(5) 0.0199(5) 0.0124(5) 0.0078(4)
  C8B 0.0439(7) 0.0287(5) 0.0270(5) 0.0153(5) 0.0132(5) 0.0074(4)
  C9B 0.0469(7) 0.0396(6) 0.0260(5) 0.0227(6) 0.0134(5) 0.0080(5)
  C10B 0.0519(9) 0.0853(13) 0.0426(8) 0.0386(9) 0.0154(7) 0.0111(8)
  C11B 0.0424(9) 0.1064(17) 0.0522(10) 0.0039(10) 0.0116(7) 0.0001(10)
  C12B 0.0648(11) 0.0601(11) 0.0545(10) -0.0107(9) 0.0184(8) -0.0020(8)
  C13B 0.0690(10) 0.0309(6) 0.0465(8) 0.0107(7) 0.0193(7) 0.0051(6)
  C14B 0.1293(17) 0.0362(7) 0.0347(7) 0.0399(9) 0.0310(9) 0.0144(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  O1A C1A . 1.4384(15) ?
  C1A C2A . 1.519(2) ?
  C1A C9A . 1.5204(18) ?
  C1A C14A . 1.5237(18) ?
  C2A C3A . 1.378(2) ?
  C2A C7A . 1.4001(19) ?
  C3A C4A . 1.380(3) ?
  C4A C5A . 1.376(3) ?
  C5A C6A . 1.409(3) ?
  C6A C7A . 1.391(2) ?
  C7A C8A . 1.464(2) ?
  C8A C13A . 1.3901(18) ?
  C8A C9A . 1.3976(17) ?
  C9A C10A . 1.381(2) ?
  C10A C11A . 1.402(2) ?
  C11A C12A . 1.371(3) ?
  C12A C13A . 1.369(3) ?
  O1B C1B . 1.4342(15) ?
  C1B C9B . 1.518(2) ?
  C1B C2B . 1.521(2) ?
  C1B C14B . 1.5265(17) ?
  C2B C3B . 1.388(2) ?
  C2B C7B . 1.3901(18) ?
  C3B C4B . 1.388(3) ?
  C4B C5B . 1.373(4) ?
  C5B C6B . 1.380(3) ?
  C6B C7B . 1.3962(19) ?
  C7B C8B . 1.4620(19) ?
  C8B C13B . 1.3909(19) ?
  C8B C9B . 1.3948(17) ?
  C9B C10B . 1.382(2) ?
  C10B C11B . 1.384(3) ?
  C11B C12B . 1.371(3) ?
  C12B C13B . 1.380(3) ?
  O1A H1A . 0.91(2) ?
  C3A H3A . 0.9500 ?
  C4A H4A . 0.9500 ?
  C5A H5A . 0.9500 ?
  C6A H6A . 0.9500 ?
  C10A H10A . 0.9500 ?
  C11A H11A . 0.9500 ?
  C12A H12A . 0.9500 ?
  C13A H13A . 0.9500 ?
  C14A H14A . 0.9800 ?
  C14A H14B . 0.9800 ?
  C14A H14C . 0.9800 ?
  O1B H1B . 0.85(2) ?
  C3B H3B . 0.9500 ?
  C4B H4B . 0.9500 ?
  C5B H5B . 0.9500 ?
  C6B H6B . 0.9500 ?
  C10B H10B . 0.9500 ?
  C11B H11B . 0.9500 ?
  C12B H12B . 0.9500 ?
  C13B H13B . 0.9500 ?
  C14B H14D . 0.9800 ?
  C14B H14E . 0.9800 ?
  C14B H14F . 0.9800 ?
_cod_database_code 2012992