#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002021.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_2002021
_journal_name_full 'Acta Crystallographica, Section C'
_journal_year 1993
_journal_volume C49
_journal_page_first 410
_journal_page_last 413
loop_
_publ_author_name
'Kawata, T.'
'Okuda, M.'
'Ohba, S.'
'Umehara, M.'
'Honnami, H.'
'Hishida, S.'
_chemical_formula_moiety ?
_chemical_formula_sum 'C14 H18 O2'
_chemical_formula_weight 218.3
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_space_group_name_Hall '-P 1'
_cell_length_a 9.8940(10)
_cell_length_b 10.971(2)
_cell_length_c 5.6580(10)
_cell_angle_alpha 102.900(10)
_cell_angle_beta 91.170(10)
_cell_angle_gamma 81.140(10)
_cell_volume 591.50(10)
_cell_formula_units_Z 2
_cell_measurement_reflns_used 40
_cell_measurement_theta_min 10
_cell_measurement_theta_max 15
_cell_measurement_temperature 298(2)
_exptl_crystal_description 'Prism'
_exptl_crystal_colour 'Colourless'
_exptl_crystal_size_max 0.50
_exptl_crystal_size_mid 0.30
_exptl_crystal_size_min 0.10
_exptl_crystal_size_rad ?
_exptl_crystal_density_diffrn 1.226
_exptl_crystal_density_meas ?
_exptl_absorpt_coefficient_mu 0.075
_exptl_absorpt_correction_type 'integration'
_exptl_absorpt_correction_T_min 0.978
_exptl_absorpt_correction_T_max 0.991
_diffrn_radiation_type 'MoK\a'
_diffrn_radiation_wavelength 0.71073
_diffrn_measurement_device 'Rigaku AFC-5 four-circle'
_diffrn_measurement_method '\q-2\q'
_diffrn_reflns_number 2880
_diffrn_reflns_av_R_equivalents 0.009
_diffrn_reflns_theta_max 27.5
_diffrn_reflns_limit_h_min -12
_diffrn_reflns_limit_h_max 0
_diffrn_reflns_limit_k_min -14
_diffrn_reflns_limit_k_max 14
_diffrn_reflns_limit_l_min -7
_diffrn_reflns_limit_l_max 7
_diffrn_standards_number 5
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time ?
_diffrn_standards_decay_% 0.988-1.012
_reflns_number_total 2720
_reflns_number_observed 1501
_reflns_observed_criterion |F~o~|>3\s|F~o~|
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_obs 0.044
_refine_ls_wR_factor_obs 0.047
_refine_ls_goodness_of_fit_obs 1.79
_refine_ls_number_reflns 1501
_refine_ls_number_parameters 218
_refine_ls_hydrogen_treatment 'refall'
_refine_ls_weighting_scheme '[\s^2^|F~o~|+(0.015|F~o~|)^2^]^-1^'
_refine_ls_shift/esd_max 0.109
_refine_diff_density_max 0.13
_refine_diff_density_min -0.15
_refine_ls_extinction_method ?
_refine_ls_extinction_coef ?
_atom_type_scat_source 'IntTabIV'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
O1 .6019(2) .35160(10)
 1.0144(2) .057
O2 1.0937(2) .1619(2) 1.0533(3) .091
C1 .5622(2) .3064(2) .5901(3) .038
C2 .6285(2) .3702(2) .8181(3) .038
C3 .7249(2) .4614(2) .8010(4) .048
C4 .8264(2) .4252(2) .5876(4) .052
C5 .9341(2) .3085(2) .5854(4) .052
C6 .8754(2) .1880(2) .5729(3) .043
C7 .7721(2) .1464(2) .3860(3) .048
C8 .6273(2) .1671(2) .4930(3) .041
C9 .5213(3) .1182(2) .3097(4) .058
C10 .3823(3) .1880(3) .4134(5) .075
C11 .4115(2) .2945(2) .6248(4) .055
C12 1.0270(2) .3157(2) .8076(5) .071
C13 1.0249(2) .1946(2) .8899(4) .060
C14 .9268(2) .1259(2) .7414(4) .051
H1 .571(2) .357(2) .461(3) .052
H31 .656(2) .548(2) .774(4) .084
H32 .772(2) .483(2) .951(3) .067
H41 .878(2) .500(2) .591(3) .066
H42 .774(2) .415(2) .425(3) .066
H5 .990(2) .301(2) .430(4) .071
H71 .772(2) .194(2) .244(3) .061
H72 .797(2) .050(2) .315(3) .068
H8 .631(2) .121(2) .641(3) .060
H91 .546(2) .133(2) .150(4) .071
H92 .529(2) .022(2) .292(3) .065
H101 .323(2) .220(2) .290(4) .087
H102 .333(2) .120(2) .490(4) .095
H111 .401(2) .273(2) .794(4) .073
H112 .349(2) .378(2) .632(4) .075
H121 .986(2) .392(2) .947(4) .090
H122 1.124(3) .326(2) .765(4) .098
H14 .900(2) .040(2) .767(4) .076