#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003638.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_2003638
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  51
_journal_year        1995
_journal_page_first    	1324
_journal_page_last    	1325
_publ_section_title
;
3-(p-Hydroxyphenyl)propionic Acid
;
_chemical_formula_moiety    	'C9 H10 O3'
_chemical_formula_sum    	'C9 H10 O3'
_chemical_formula_weight    	166.18
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    'x,1/2-y,1/2+z'
    '-x,-y,-z'
    '-x,1/2+y,1/2-z'
_cell_length_a    	11.356(2)
_cell_length_b    	5.358(1)
_cell_length_c    	14.122(2)
_cell_angle_alpha    	90
_cell_angle_beta    	105.94
_cell_angle_gamma    	90
_cell_volume    	826.3(3)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.336
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	'MoK\a'
_diffrn_radiation_wavelength    	0.71069
_cell_measurement_reflns_used    	25
_cell_measurement_theta_min    	22.6
_cell_measurement_theta_max    	24.75
_exptl_absorpt_coefficient_mu    	0.094
_cell_measurement_temperature    	296
_exptl_crystal_description    	'needle'
_exptl_crystal_size_max    	0.40
_exptl_crystal_size_mid    	0.20
_exptl_crystal_size_min    	0.10
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'colourless'
_chemical_compound_source    	'evaporation from water'
_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    	2197
_reflns_number_total    	2099
_reflns_number_observed    	1436
_reflns_observed_criterion    	>2\s(I)
_diffrn_reflns_av_R_equivalents    	0.011
_diffrn_reflns_theta_max    	27.5
_diffrn_reflns_limit_h_min    	0
_diffrn_reflns_limit_h_max    	14
_diffrn_reflns_limit_k_min    	0
_diffrn_reflns_limit_k_max    	6
_diffrn_reflns_limit_l_min    	-18
_diffrn_reflns_limit_l_max    	16
_diffrn_standards_number    	3
_diffrn_standards_interval_count    	150
_diffrn_standards_interval_time    	100
_diffrn_standards_decay_%    	-0.20
_refine_ls_structure_factor_coef    	Fsqd
_refine_ls_R_factor_obs    	0.050
_refine_ls_wR_factor_obs    	0.063
_refine_ls_goodness_of_fit_obs    	2.44
_refine_ls_number_reflns    	1436
_refine_ls_number_parameters    	110
_refine_ls_hydrogen_treatment    	'noref'
_refine_ls_weighting_scheme    	'4Fo^2^/\s^2^(Fo^2^)'
_refine_ls_shift/esd_max    	0.007
_refine_diff_density_max    	0.25
_refine_diff_density_min    	-0.54
_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(4) .5150(1) .2463(3) .9667(1) 4.41(6)
    O(91) .8791(1) .6570(3) .5324(1) 5.56(8)
    O(92) .9793(1) .3118(3) .5893(1) 4.45(6)
    C(1) .7515(2) .2227(4) .7873(1) 3.27(7)
    C(2) .7621(2) .4047(4) .8581(1) 3.93(8)
    C(3) .6842(2) .4147(4) .9180(1) 3.76(8)
    C(4) .5936(2) .2381(3) .9068(1) 3.04(7)
    C(5) .5801(2) .0538(4) .8370(1) 3.51(7)
    C(6) .6593(2) .0477(3) .7777(1) 3.55(7)
    C(7) .8353(2) .2222(4) .7207(2) 4.37(9)
    C(8) .8163(2) .4444(4) .6544(1) 3.91(8)
    C(9) .8995(2) .4622(4) .5886(1) 3.27(7)
    H(2) .8332 .5236 .8727 5.2
    H(3) .6983 .5410 .9718 5.0
    H(4) .4989 .4174 .9860 5.4
    H(5) .5164 -.0761 .8302 5.8
    H(6) .6455 -.0785 .7255 5.3
    H(71) .9171 .2116 .7575 8.0
    H(72) .8348 .0694 .6928 8.5
    H(81) .7390 .4713 .6180 6.1
    H(82) .8239 .5998 .6916 7.8
    H(91) .9314 .6637 .4945 7.8