#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003334.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_2003334
_journal_name_full     'Acta Crystallographica'
_journal_year          1995
_journal_volume    	C51
_journal_page_first    	644
_journal_page_last    	646
_publ_section_title    	
;
Absolute configuration of
(S,S)-1,2-Dihydro-1,2-trans-acenaphthylenedicarboxylic Acid
;
_chemical_formula_sum    	'C14 H10 O4'
_chemical_formula_weight    	242.23
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '-x,-y,z'
    '1/2-x,1/2+y,-z'
    '1/2+x,1/2-y,-z'
_symmetry_space_group_name_H-M    	'P 21 21 2'
_cell_length_a    	9.987(4)
_cell_length_b    	12.937(4)
_cell_length_c    	8.921(2)
_cell_angle_alpha    	90
_cell_angle_beta    	90
_cell_angle_gamma    	90
_cell_volume    	1152.7(6)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.396
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	'MoK\a'
_diffrn_radiation_wavelength    	0.71069
_cell_measurement_reflns_used    	25
_cell_measurement_theta_min    	10
_cell_measurement_theta_max    	15
_exptl_absorpt_coefficient_mu    	0.103
_cell_measurement_temperature    	295
_exptl_crystal_description    	'prismatic'
_exptl_crystal_size_max    	0.40
_exptl_crystal_size_mid    	0.32
_exptl_crystal_size_min    	0.30
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'colourless'
_chemical_compound_source    	'benzene-acetic acid (9:1)'
_diffrn_measurement_device    	'Rigaku AFC-6S'
_diffrn_measurement_method    	'\w-2\q'
_exptl_absorpt_correction_type    	'empirical, three \y scans'
_exptl_absorpt_correction_T_min    	0.9159
_exptl_absorpt_correction_T_max    	0.9989
_diffrn_reflns_number    	2292
_reflns_number_total    	2187
_reflns_number_observed    	1616
_reflns_observed_criterion    	I>3.0\s(I)
_diffrn_reflns_av_R_equivalents    	0.039
_diffrn_reflns_theta_max    	25
_diffrn_reflns_limit_h_min    	-11
_diffrn_reflns_limit_h_max    	11
_diffrn_reflns_limit_k_min    	0
_diffrn_reflns_limit_k_max    	15
_diffrn_reflns_limit_l_min    	0
_diffrn_reflns_limit_l_max    	10
_diffrn_standards_number    	3
_diffrn_standards_interval_count    	?
_diffrn_standards_interval_time    	120
_diffrn_standards_decay_%    	none
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	0.0414
_refine_ls_wR_factor_obs    	0.0457
_refine_ls_goodness_of_fit_obs    	1.97
_refine_ls_number_reflns    	1616
_refine_ls_number_parameters    	194
_refine_ls_hydrogen_treatment    	'refxyz '
_refine_ls_weighting_scheme    	'1/\s^2^(F~o~)'
_refine_ls_shift/esd_max    	0.15
_refine_diff_density_max    	0.01
_refine_diff_density_min    	-0.30
_refine_ls_extinction_method    	'none'
_refine_ls_extinction_coef    	?
_atom_type_scat_source    	'Cromer & Mann (1968) and Stewart, Davidson & Simpson
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    O(1) .8934(3) -.1033(2) .8456(4) .095(2)
    O(2) .6875(2) -.0908(2) .9294(3) .061(1)
    O(3) .5768(3) .2391(2) .9748(4) .090(2)
    O(4) .7885(2) .2363(2) .9124(3) .069(2)
    C(1) .7609(3) .0261(2) .5986(3) .042(2)
    C(2) .8369(4) -.0315(3) .5016(4) .060(2)
    C(3) .8043(5) -.0223(4) .3468(5) .081(3)
    C(4) .7083(5) .0390(4) .2922(5) .078(3)
    C(5) .6269(4) .0977(3) .3920(4) .062(2)
    C(6) .5203(5) .1622(4) .3544(6) .080(3)
    C(7) .4531(5) .2140(4) .4643(7) .081(3)
    C(8) .4842(4) .2045(3) .6194(4) .059(2)
    C(9) .5879(3) .1402(2) .6563(4) .046(2)
    C(10) .6584(3) .0877(2) .5449(4) .044(2)
    C(11) .7710(3) .0424(2) .7686(3) .040(2)
    C(12) .6461(3) .1082(2) .8074(4) .038(2)
    C(13) .7820(3) -.0567(2) .8554(4) .043(2)
    C(14) .6719(3) .2002(2) .9075(4) .041(2)
    H(2) .913(4) -.078(3) .536(4) .074(3)
    H(3) .866(4) -.056(3) .296(4) .074(3)
    H(4) .683(4) .044(3) .180(4) .074(3)
    H(6) .482(4) .172(3) .236(4) .074(3)
    H(7) .392(4) .248(3) .442(5) .074(3)
    H(8) .426(4) .239(3) .693(4) .074(3)
    H(11) .862(3) .076(3) .796(4) .074(3)
    H(12) .581(4) .068(3) .853(4) .074(3)
    H(O1) .885(3) -.180(3) .905(4) .074(3)
    H(O4) .793(3) .303(3) .970(4) .074(3)