#------------------------------------------------------------------------------
#$Date: 2009-11-14 13:09:05 +0000 (Sat, 14 Nov 2009) $
#$Revision: 846 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003310.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_2003310
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  51
_journal_year          1995
_journal_page_first    	761
_journal_page_last    	763
_publ_section_title
;
Homogentisic Acid
;
_chemical_formula_moiety    	'C8 H8 O4'
_chemical_formula_sum    	'C8 H8 O4'
_chemical_formula_weight    	168.15
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '1/2+x,1/2-y,z'
    '-x,-y,-z'
    '1/2-x,1/2+y,-z'
_symmetry_space_group_name_H-M    	'P 21/a'
_cell_length_a    	10.127(2)
_cell_length_b    	4.870(2)
_cell_length_c    	15.811(2)
_cell_angle_alpha    	90.
_cell_angle_beta    	106.61(1)
_cell_angle_gamma    	90.
_cell_volume    	747.2(4)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.495
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	'MoK\a'
_diffrn_radiation_wavelength    	0.71069
_cell_measurement_reflns_used    	20
_cell_measurement_theta_min    	9.3
_cell_measurement_theta_max    	10.6
_exptl_absorpt_coefficient_mu    	0.114
_cell_measurement_temperature    	296
_exptl_crystal_description    	'plate'
_exptl_crystal_size_max    	0.4
_exptl_crystal_size_mid    	0.3
_exptl_crystal_size_min    	0.1
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'brown'
_chemical_compound_source    	'evaporation from 50% ethanol'
_diffrn_measurement_device    	'Rigaku AFC-5R'
_diffrn_measurement_method    	'\w-2\q'
_exptl_absorpt_correction_type    	'None'
_exptl_absorpt_correction_T_min    	?
_exptl_absorpt_correction_T_max    	?
_diffrn_reflns_number    	2043
_reflns_number_total    	1938
_reflns_number_observed    	899
_reflns_observed_criterion    	I>2\s(I)
_diffrn_reflns_av_R_equivalents    	0.043
_diffrn_reflns_theta_max    	27.55
_diffrn_reflns_limit_h_min    	0
_diffrn_reflns_limit_h_max    	12
_diffrn_reflns_limit_k_min    	0
_diffrn_reflns_limit_k_max    	6
_diffrn_reflns_limit_l_min    	-20
_diffrn_reflns_limit_l_max    	17
_diffrn_standards_number    	3
_diffrn_standards_interval_count    	150
_diffrn_standards_interval_time    	?
_diffrn_standards_decay_%    	-0.5
_refine_ls_structure_factor_coef    	Fsqd
_refine_ls_R_factor_obs    	0.051
_refine_ls_wR_factor_obs    	0.049
_refine_ls_goodness_of_fit_obs    	1.47
_refine_ls_number_reflns    	899
_refine_ls_number_parameters    	109
_refine_ls_hydrogen_treatment    	'noref'
_refine_ls_weighting_scheme    	'w = 4F~o~^2^/\s^2^(F~o~^2^)'
_refine_ls_shift/esd_max    	0.001
_refine_diff_density_max    	0.25
_refine_diff_density_min    	-0.26
_refine_ls_extinction_method    	'none'
_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_B_iso_or_equiv
    O(2) .4736(2) -.0927(5) .1840(1) 4.0(1)
    O(5) .2462(3) .0858(5) .4569(1) 3.7(1)
    O(8A) .1277(2) .2922(6) .0150(1) 4.4(1)
    O(8B) .0898(3) -.0284(5) .1046(1) 3.9(1)
    C(1) .3183(3) .1401(7) .2441(2) 2.4(1)
    C(2) .4200(3) -.0583(7) .2539(2) 2.7(1)
    C(3) .4644(3) -.2090(8) .3303(2) 3.1(1)
    C(4) .4072(3) -.1637(7) .3989(2) 3.0(1)
    C(5) .3077(3) .0314(7) .3904(2) 2.7(1)
    C(6) .2629(3) .1816(7) .3133(2) 2.7(1)
    C(7) .2709(3) .3010(7) .1601(2) 3.0(1)
    C(8) .1545(3) .1680(7) .0918(2) 2.8(1)
    H(2) .5563 -.2486 .1893 4.7
    H(3) .5316 -.3592 .3374 3.7
    H(4) .4338 -.3021 .4476 3.5
    H(5) .2615 -.0781 .4995 4.4
    H(6) .1975 .3121 .3094 3.2
    H(7A) .2328 .4731 .1693 3.5
    H(7B) .3463 .3263 .1350 4.0
    H(8) .0253 .2132 -.0263 4.8