#------------------------------------------------------------------------------
#$Date: 2008-01-26 17:25:03 +0000 (Sat, 26 Jan 2008) $
#$Revision: 20 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003631.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_2003631
_journal_name_full   'Acta Crystallographica'
_journal_year        1995
_journal_volume    	C51
_journal_page_first    	1322
_journal_page_last    	1324
_publ_section_title
;
DL-4-Hydroxy-3-methoxymandelic Acid
;
_chemical_formula_sum    	'C9 H10 O5'
_chemical_formula_weight    	198.18
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '1/2+x,1/2-y,1/2+z'
    '-x,-y,-z'
    '1/2-x,1/2+y,1/2-z'
_symmetry_space_group_name_H-M    	'P 21/n'
_cell_length_a    	10.086(3)
_cell_length_b    	8.829(2)
_cell_length_c    	10.503(2)
_cell_angle_alpha    	90
_cell_angle_beta    	103.43(2)
_cell_angle_gamma    	90
_cell_volume    	909.6(4)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.447
_exptl_crystal_density_meas    	1.439(3)
_exptl_crystal_density_method    	'flotation in CCl~4~/C~6~H~6~'
_diffrn_radiation_type    	'MoK\a'
_diffrn_radiation_wavelength    	0.71069
_cell_measurement_reflns_used    	25
_cell_measurement_theta_min    	15.25
_cell_measurement_theta_max    	19.30
_exptl_absorpt_coefficient_mu    	0.112
_cell_measurement_temperature    	296
_exptl_crystal_description    	'prism'
_exptl_crystal_size_max    	0.30
_exptl_crystal_size_mid    	0.30
_exptl_crystal_size_min    	0.20
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'colorless'
_diffrn_measurement_device    	'Rigaku AFC-5R'
_diffrn_measurement_method    	'\w/2\q scans'
_exptl_absorpt_correction_type    	'none'
_exptl_absorpt_correction_T_min    	?
_exptl_absorpt_correction_T_max    	?
_diffrn_reflns_number    	2349
_reflns_number_total    	2229
_reflns_number_observed    	1553
_reflns_observed_criterion    	'I>1.50\s(I)'
_diffrn_reflns_av_R_equivalents    	0.021
_diffrn_reflns_theta_max    	27.5
_diffrn_reflns_limit_h_min    	0
_diffrn_reflns_limit_h_max    	13
_diffrn_reflns_limit_k_min    	0
_diffrn_reflns_limit_k_max    	11
_diffrn_reflns_limit_l_min    	-13
_diffrn_reflns_limit_l_max    	13
_diffrn_standards_number    	3
_diffrn_standards_interval_count    	150
_diffrn_standards_interval_time    	60
_diffrn_standards_decay_%    	0.40
_refine_ls_structure_factor_coef    	Fsqd
_refine_ls_R_factor_obs    	0.047
_refine_ls_wR_factor_obs    	0.054
_refine_ls_goodness_of_fit_obs    	1.71
_refine_ls_number_reflns    	1553
_refine_ls_number_parameters    	127
_refine_ls_hydrogen_treatment    	'noref'
_refine_ls_weighting_scheme
;                    4F~o~^2^/\s^2^(F~o~^2^)
;
_refine_ls_shift/esd_max    	0.002
_refine_diff_density_max    	0.22
_refine_diff_density_min    	-0.29
_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(3) 0.5745(1) 0.1564(2) 0.8562(1) 3.48(6)
    O(4) 0.4195(2) 0.0196(2) 0.6483(1) 3.98(7)
    O(7) 0.2028(2) 0.3758(2) 1.0824(1) 3.62(6)
    O(81) 0.1685(1) 0.0097(2) 1.1893(1) 3.62(7)
    O(82) 0.3408(2) 0.1719(2) 1.2553(1) 3.45(6)
    C(1) 0.2410(2) 0.1644(2) 0.9448(2) 2.55(7)
    C(2) 0.3802(2) 0.1871(2) 0.9560(2) 2.61(7)
    C(3) 0.4401(2) 0.1391(2) 0.8576(2) 2.61(7)
    C(4) 0.3617(2) 0.0654(2) 0.7485(2) 2.81(8)
    C(5) 0.2251(2) 0.0407(3) 0.7385(2) 3.11(8)
    C(6) 0.1646(2) 0.0920(3) 0.8366(2) 3.07(8)
    C(7) 0.1760(2) 0.2198(2) 1.0537(2) 2.75(8)
    C(8) 0.2383(2) 0.1336(2) 1.1786(2) 2.67(8)
    C(9) 0.6599(2) 0.2301(3) 0.9668(2) 3.7(1)
    H(2) 0.4335 0.2411 1.0346 3.0
    H(4) 0.5047 -0.0177 0.6669 4.3
    H(5) 0.1721 -0.0190 0.6548 3.8
    H(6) 0.0718 0.0708 0.8332 3.6
    H(7) 0.0747 0.2001 1.0265 3.5
    H(8) 0.1579 0.4298 0.9980 4.2
    H(81) 0.2124 -0.0537 1.2625 4.2
    H(91) 0.6289 0.3159 0.9592 4.4
    H(92) 0.6603 0.1768 1.0349 4.4
    H(93) 0.7626 0.2247 0.9574 4.4