#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002022.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_2002022
_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 monoclinic
_symmetry_space_group_name_H-M 'P 1 21/a 1'
_symmetry_space_group_name_Hall '-P 2yab'
_cell_length_a 13.406(2)
_cell_length_b 13.346(2)
_cell_length_c 6.860(2)
_cell_angle_alpha 90.0
_cell_angle_beta 104.61(2)
_cell_angle_gamma 90.0
_cell_volume 1187.7(4)
_cell_formula_units_Z 4
_cell_measurement_reflns_used 24
_cell_measurement_theta_min 10
_cell_measurement_theta_max 15
_cell_measurement_temperature 293(2)
_exptl_crystal_description 'Prism'
_exptl_crystal_colour 'Colourless'
_exptl_crystal_size_max 0.55
_exptl_crystal_size_mid 0.50
_exptl_crystal_size_min 0.45
_exptl_crystal_size_rad ?
_exptl_crystal_density_diffrn 1.221
_exptl_crystal_density_meas ?
_exptl_absorpt_coefficient_mu 0.075
_exptl_absorpt_correction_type none
_exptl_absorpt_correction_T_min ?
_exptl_absorpt_correction_T_max ?
_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 2948
_diffrn_reflns_av_R_equivalents 0.017
_diffrn_reflns_theta_max 27.5
_diffrn_reflns_limit_h_min -17
_diffrn_reflns_limit_h_max 17
_diffrn_reflns_limit_k_min 0
_diffrn_reflns_limit_k_max 17
_diffrn_reflns_limit_l_min 0
_diffrn_reflns_limit_l_max 8
_diffrn_standards_number 5
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time ?
_diffrn_standards_decay_% 0.976-1.050
_reflns_number_total 2727
_reflns_number_observed 1128
_reflns_observed_criterion |F~o~|>3\s|F~o~|
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_obs 0.050
_refine_ls_wR_factor_obs 0.046
_refine_ls_goodness_of_fit_obs 1.54
_refine_ls_number_reflns 1128
_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 0.219
_refine_diff_density_max 0.14
_refine_diff_density_min -0.18
_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 .03050(10)
.2176(2) .0474(4) .082
O2 .5661(2) .1075(2) .4541(4) .104
C1 .1894(2) .1341(2) .2125(4) .039
C2 .1232(2) .2212(2) .1100(4) .055
C3 .1880(2) .3119(2) .1005(6) .073
C4 .2969(2) .2703(2) .1314(5) .056
C5 .3006(2) .1765(2) .2650(4) .042
C6 .3898(2) .1063(2) .2528(5) .054
C7 .4777(2) .1350(2) .4315(5) .069
C8 .4389(3) .2026(3) .5726(6) .088
C9 .3227(2) .2018(2) .4930(5) .057
C10 .2669(2) .1179(2) .5734(4) .063
C11 .1640(2) .1083(2) .4175(4) .049
C12 .1177(2) .0027(2) .3909(5) .062
C13 .1669(2) -.0466(2) .2387(5) .060
C14 .1668(2) .0365(2) .0871(4) .052
H31 .165(2) .353(2) -.021(4) .082
H32 .184(2) .360(2) .224(4) .099
H41 .349(2) .323(2) .195(4) .073
H42 .315(2) .249(2) -.004(4) .075
H61 .413(2) .108(2) .114(4) .082
H62 .371(2) .036(2) .272(4) .057
H81 .459(2) .177(2) .715(5) .127
H82 .480(2) .268(2) .576(5) .114
H9 .290(2) .273(2) .509(4) .076
H101 .257(2) .133(2) .711(4) .073
H102 .310(2) .049(2) .599(4) .082
H11 .116(2) .156(2) .453(4) .058
H121 .130(2) -.037(2) .523(4) .075
H122 .038(2) .008(2) .332(4) .080
H131 .243(2) -.067(2) .309(4) .081
H132 .126(2) -.106(2) .176(4) .067
H141 .091(2) .044(2) -.011(4) .090
H142 .218(2) .032(2) -.011(4) .091