#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/33/2003396.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_2003396
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  51
_journal_year          1995
_journal_page_first    	718
_journal_page_last    	721
_publ_section_title
;
(1R)-4,5-Benzocyclodeca-4-ene-2,6-diynyl
2,3,4,6-Tetra-O-acetyl-\b-D-glucopyranoside and
 4,5-Benzocyclodeca-4-ene-2,6-diyn-1-one
;
_chemical_formula_sum            'C14 H10 O'
_[local]_cod_chemical_formula_sum_orig 'C14 H10 O1'
_chemical_formula_weight    	194.233
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '1/2+x,y,1/2-z'
    'x,1/2-y,1/2+z'
    '1/2-x,1/2+y,z'
    '-x,-y,-z'
    '1/2-x,-y,1/2+z'
    '-x,1/2+y,1/2-z'
    '1/2+x,1/2-y,-z'
_symmetry_space_group_name_H-M    	'P b c a'
_cell_length_a    	18.548(9)
_cell_length_b    	11.886(5)
_cell_length_c    	9.393(3)
_cell_angle_alpha    	90.0
_cell_angle_beta    	90.0
_cell_angle_gamma    	90.0
_cell_volume    	2071(2)
_cell_formula_units_Z    	8
_exptl_crystal_density_diffrn    	1.246
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	'Cu K\a'
_diffrn_radiation_wavelength    	1.5418
_cell_measurement_reflns_used    	25
_cell_measurement_theta_min    	18
_cell_measurement_theta_max    	20
_exptl_absorpt_coefficient_mu    	0.571
_cell_measurement_temperature    	293
_exptl_crystal_description    	'rectangular prism'
_exptl_crystal_size_max    	0.4
_exptl_crystal_size_mid    	0.3
_exptl_crystal_size_min    	0.03
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'colourless'
_chemical_compound_source    	?
_diffrn_measurement_device    	'Philips PW 1100'
_diffrn_measurement_method    	'\w-2\q'
_exptl_absorpt_correction_type    	'empirical'
_exptl_absorpt_correction_T_min    	0.788
_exptl_absorpt_correction_T_max    	1.098
_diffrn_reflns_number    	1751
_reflns_number_total    	1751
_reflns_number_observed    	1220
_reflns_observed_criterion    	I>=3\sI
_diffrn_reflns_av_R_equivalents    	0.00
_diffrn_reflns_theta_max    	67
_diffrn_reflns_limit_h_min    	0
_diffrn_reflns_limit_h_max    	21
_diffrn_reflns_limit_k_min    	0
_diffrn_reflns_limit_k_max    	13
_diffrn_reflns_limit_l_min    	0
_diffrn_reflns_limit_l_max    	10
_diffrn_standards_number    	3
_diffrn_standards_interval_count    	?
_diffrn_standards_interval_time    	60
_diffrn_standards_decay_%    	<0.02
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	0.048
_refine_ls_wR_factor_obs    	0.028
_refine_ls_goodness_of_fit_obs    	1.12
_refine_ls_number_reflns    	1220
_refine_ls_number_parameters    	138
_refine_ls_hydrogen_treatment
;One common U refined for all h atoms
;
_refine_ls_weighting_scheme
;Chebychev polynomial with parameters 22.8, -48.8, 21.3 and -18.2
;
_refine_ls_shift/esd_max    	0.06
_refine_diff_density_max    	0.13
_refine_diff_density_min    	-0.14
_refine_ls_extinction_method    	'Larson (1970)'
_refine_ls_extinction_coef    	57(11)
_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
    C(1) .69460(9) 1.0319(1) .0562(2) .0673
    C(2) .6295(1) 1.0143(1) .1365(2) .0694
    C(3) .57191(9) .9888(1) .1853(2) .0631
    C(4) .50504(8) .9396(1) .2270(2) .0595
    C(5) .4618(1) .9833(2) .3341(2) .0689
    C(6) .3994(1) .9274(2) .3739(2) .0763
    C(7) .3803(1) .8286(2) .3064(2) .0779
    C(8) .4215(1) .7858(1) .1976(2) .0716
    C(9) .48462(9) .8396(1) .1569(2) .0616
    C(10) .53220(9) .7977(1) .0488(2) .0651
    C(11) .5812(1) .7790(1) -.0298(2) .0675
    C(12) .6471(1) .7648(2) -.1136(2) .0770
    C(13) .7092(1) .8360(2) -.0540(2) .0736
    C(14) .7015(1) .9634(2) -.0765(2) .0790
    O(1) .74006(8) 1.0993(1) .0929(2) .0882
    H(51) .4764 1.0569 .3835 .099(2)
    H(61) .3673 .9608 .4532 .100(2)
    H(71) .3353 .7862 .3382 .105(2)
    H(81) .4052 .7146 .1451 .096(2)
    H(121) .6377 .7884 -.2163 .102(2)
    H(122) .6611 .6824 -.1158 .102(2)
    H(131) .7563 .8095 -.0981 .099(2)
    H(132) .7123 .8214 .0517 .099(2)
    H(141) .7446 .9914 -.1332 .104(2)
    H(142) .6571 .9761 -.1386 .104(2)
_cod_database_code 2003396