#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003277.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_2003277
_journal_name_full     'Acta Crystallographica'
_journal_year          1995
_journal_volume    	C51
_journal_page_first    	404
_journal_page_last    	406
_publ_section_title    	
;
Lithium and Caesium Hydrogen Glutarate
;
_chemical_formula_moiety    	'C5 H7 O4,Li'
_chemical_formula_sum    	'C5 H7 Li1 O4'
_chemical_formula_weight    	138
_symmetry_space_group_name_H-M    	'P b c a'
_cell_length_a    	7.950(1)
_cell_length_b    	8.880(1)
_cell_length_c    	17.525(3)
_cell_angle_alpha    	90.
_cell_angle_beta    	90.
_cell_angle_gamma    	90.
_cell_volume    	1237.2(1)
_cell_formula_units_Z    	8
_exptl_crystal_density_diffrn    	1.487
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	'CuK\a'
_diffrn_radiation_wavelength    	1.5418
_cell_measurement_reflns_used    	25
_cell_measurement_theta_min    	20
_cell_measurement_theta_max    	25
_exptl_absorpt_coefficient_mu    	1.037
_cell_measurement_temperature    	295
_exptl_crystal_description    	'Thin, irregular plates'
_exptl_crystal_size_max    	0.6
_exptl_crystal_size_mid    	0.3
_exptl_crystal_size_min    	0.1
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'Colourless'
_chemical_compound_source    	
; Dissolving glutaric acid/lithium carbonate (1mol:0.5mol) in water
  yields crystals on standing
;
_diffrn_measurement_device    	'Enraf-Nonius CAD-4'
_diffrn_measurement_method    	'\w/2\q'
_exptl_absorpt_correction_type    	none
_exptl_absorpt_correction_T_min    	?
_exptl_absorpt_correction_T_max    	?
_diffrn_reflns_number    	1270
_reflns_number_total    	1270
_reflns_number_observed    	1030
_reflns_observed_criterion    	I>3\s~I~
_diffrn_reflns_av_R_equivalents    	?
_diffrn_reflns_theta_max    	75
_diffrn_reflns_limit_h_min    	0
_diffrn_reflns_limit_h_max    	9
_diffrn_reflns_limit_k_min    	0
_diffrn_reflns_limit_k_max    	11
_diffrn_reflns_limit_l_min    	0
_diffrn_reflns_limit_l_max    	21
_diffrn_standards_number    	2
_diffrn_standards_interval_count    	200
_diffrn_standards_interval_time    	?
_diffrn_standards_decay_%    	<3
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	0.037
_refine_ls_wR_factor_obs    	0.051
_refine_ls_goodness_of_fit_obs    	2.74
_refine_ls_number_reflns    	1030
_refine_ls_number_parameters    	120
_refine_ls_hydrogen_treatment    	refall
_refine_ls_weighting_scheme    	'w=1/[\s^2^(F~o~)]'
_refine_ls_shift/esd_max    	0.27
_refine_diff_density_max    	0.22
_refine_diff_density_min    	-0.16
_refine_ls_extinction_method    	'Larson (1970)'
_refine_ls_extinction_coef    	1.79E3
_atom_type_scat_source    	'IntTabIV'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    Li .40008(30) .53812(30) .06034(10) .028
    O(1) .30932(19) .26594(14) .19983(6) .046
    O(2) .42606(17) .48019(14) .16368(6) .042
    O(3) .28537(14) .31978(12) .55740(5) .031
    O(4) .41483(14) .13751(11) .49325(5) .029
    C(1) .37677(20) .39674(20) .21365(10) .029
    C(2) .38816(18) .44069(16) .29603(8) .027
    C(3) .35730(20) .31830(20) .35497(10) .032
    C(4) .39193(20) .37922(20) .43428(10) .031
    C(5) .36120(17) .26965(15) .49910(7) .024
    H(01) .298(4) .258(3) .148(2) ?
    H(21) .313(3) .519(3) .302(2) ?
    H(22) .497(3) .489(1) .303(1) ?
    H(31) .424(3) .238(3) .342(1) ?
    H(32) .238(3) .289(3) .351(1) ?
    H(41) .511(3) .410(3) .437(1) ?
    H(42) .326(3) .469(3) .444(1) ?