data_2005487
_journal_name_full  'Acta Crystallographica'
_journal_year       1996
_journal_volume    	C52
_journal_page_first    	2520
_journal_page_last    	2524
_publ_section_title    	
;
Multiple Hydrogen Bonds in Pyridine-2,6-dimethanol and
Benzene-1,3,5-trimethanol
;
_chemical_formula_iupac    	'C9 H12 O3'
_chemical_formula_moiety    	'C9 H12 O3'
_chemical_formula_sum    	'C9 H12 O3'
_chemical_formula_weight    	168.19
_symmetry_cell_setting    	orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
    'x, y, z'
    'x+1/2, -y+1/2, -z'
    '-x, y+1/2, -z+1/2'
    '-x+1/2, -y, z+1/2'
_symmetry_space_group_name_H-M    	'P 21 21 21'
_cell_length_a    	4.5660(3)
_cell_length_b    	8.1331(5)
_cell_length_c    	23.173(3)
_cell_angle_alpha    	90.
_cell_angle_beta    	90.
_cell_angle_gamma    	90.
_cell_volume    	860.55(14)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.298
_cell_measurement_temperature    	294(1)
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
    O1 1 0.3000(5) -0.1870(3) 0.02131(10) 0.0596(7)
    O3 1 -0.2286(6) -0.2190(2) 0.22715(7) 0.0507(6)
    O5 1 0.0190(7) 0.4960(2) 0.19198(9) 0.0721(9)
    C1 1 0.0849(7) 0.0444(3) 0.07473(11) 0.0372(7)
    C2 1 -0.0732(7) -0.0608(3) 0.10973(11) 0.0378(7)
    C3 1 -0.2460(8) -0.0027(3) 0.15440(10) 0.0378(7)
    C4 1 -0.2606(9) 0.1645(3) 0.16356(11) 0.0479(8)
    C5 1 -0.1049(8) 0.2732(3) 0.12979(12) 0.0477(9)
    C6 1 0.0669(8) 0.2132(3) 0.08555(11) 0.0455(8)
    C11 1 0.2728(9) -0.0147(3) 0.02541(11) 0.0501(8)
    C31 1 -0.4153(8) -0.1208(4) 0.19161(12) 0.0506(8)
    C51 1 -0.1216(10) 0.4566(3) 0.14081(13) 0.0739(15)
    H1 1 0.1457 -0.2263 0.0096 0.089
    H3 1 -0.1463 -0.1602 0.2509 0.076
    H5 1 -0.0464 0.5829 0.2045 0.108
    H2 1 -0.0633 -0.1734 0.10310 0.045
    H4 1 -0.3781 0.2049 0.19314 0.057
    H6 1 0.1722 0.2861 0.06262 0.055
    H11A 1 0.1907 0.0263 -0.01040 0.060
    H11B 1 0.4668 0.0324 0.02956 0.060
    H31A 1 -0.5489 -0.0594 0.21598 0.061
    H31B 1 -0.5312 -0.1924 0.16711 0.061
    H51A 1 -0.0303 0.5153 0.10912 0.089
    H51B 1 -0.3251 0.4903 0.14293 0.089