#------------------------------------------------------------------------------
#$Date: 2008-01-13 23:15:36 +0100 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003278.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_2003278
_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,Cs'
_chemical_formula_sum    	'C5 H7 Cs1 O4'
_chemical_formula_weight    	263.8
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '-x,-y,-z'
    'x,-y,z'
    '-x,+y,-z'
_symmetry_space_group_name_H-M    	'C 1 2/m 1'
_cell_length_a    	13.222(2)
_cell_length_b    	18.633(3)
_cell_length_c    	10.092(2)
_cell_angle_alpha    	90.
_cell_angle_beta    	103.02(1)
_cell_angle_gamma    	90.
_cell_volume    	2422.6(1)
_cell_formula_units_Z    	12
_exptl_crystal_density_diffrn    	1.815
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	'MoK\a'
_diffrn_radiation_wavelength    	0.71069
_cell_measurement_reflns_used    	25
_cell_measurement_theta_min    	12
_cell_measurement_theta_max    	15
_exptl_absorpt_coefficient_mu    	3.76
_cell_measurement_temperature    	293
_exptl_crystal_description    	'Plate'
_exptl_crystal_size_max    	0.6
_exptl_crystal_size_mid    	0.5
_exptl_crystal_size_min    	0.2
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'Colourless'
_chemical_compound_source    	
; Glutaric acid/caesium carbonate (1mol:0.5mol) dissolved
  in water yields crystals on standing
;
_diffrn_measurement_device    	'Enraf-Nonius CAD-4'
_diffrn_measurement_method    	'\w/2\q'
_exptl_absorpt_correction_type    	
; empirical (Walker & Stuart, 1983)
;
_exptl_absorpt_correction_T_min    	?
_exptl_absorpt_correction_T_max    	?
_diffrn_reflns_number    	2452
_reflns_number_total    	2452
_reflns_number_observed    	2116
_reflns_observed_criterion    	I>3\s~I~
_diffrn_reflns_av_R_equivalents    	?
_diffrn_reflns_theta_max    	26
_diffrn_reflns_limit_h_min    	0
_diffrn_reflns_limit_h_max    	16
_diffrn_reflns_limit_k_min    	0
_diffrn_reflns_limit_k_max    	23
_diffrn_reflns_limit_l_min    	-12
_diffrn_reflns_limit_l_max    	12
_diffrn_standards_number    	2
_diffrn_standards_interval_count    	?
_diffrn_standards_interval_time    	?
_diffrn_standards_decay_%    	<2
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	0.029
_refine_ls_wR_factor_obs    	0.043
_refine_ls_goodness_of_fit_obs    	2.4
_refine_ls_number_reflns    	2116
_refine_ls_number_parameters    	141
_refine_ls_hydrogen_treatment    	noref
_refine_ls_weighting_scheme    	'w=1/\s^2^(F~o~)'
_refine_ls_shift/esd_max    	0.35
_refine_diff_density_max    	0.73
_refine_diff_density_min    	-1.35
_refine_ls_extinction_method    	?
_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_U_iso_or_equiv
    Cs(1) .50000 .24715(2) .00000 .040
    Cs(2) .30494(2) .23486(2) .32885(2) .042
    O(1) .2738(2) .1926(1) -.0434(3) .045
    O(2) .1816(2) .1397(1) .0865(3) .051
    O(3) .3593(2) .3597(2) .5533(3) .051
    O(4) .4857(2) .3075(1) .7045(3) .041
    O(5) .4728(3) .1378(2) .2347(3) .054
    O(6) .5981(2) .1935(1) .3783(3) .049
    C(1) .2383(3) .1365(2) .0090(4) .036
    C(2) .2786(4) .0668(2) -.0337(5) .047
    C(3) .2367(5) .0000(2) .0180(7) .050
    C(4) .4365(3) .3632(2) .6441(4) .036
    C(5) .4824(4) .4331(2) .7031(5) .046
    C(6) .4242(5) .5000(2) .6462(7) .044
    C(7) .5519(3) .1367(2) .3246(4) .036
    C(8) .6023(3) .0672(2) .3808(5) .042
    C(9) .5507(5) .0000 .3141(6) .042
    H(01) .2500 .2500 .0000 ?
    H(04) .4459 .2646 .6706 ?
    H(21) .3490 .0615 -.0082 ?
    H(22) .2704 .0665 -.1271 ?
    H(31) .2559 .0000 .0977 ?
    H(32) .1618 .0000 -.0016 ?
    H(51) .4984 .4323 .7968 ?
    H(52) .5500 .4343 .6802 ?
    H(61) .4164 .5000 .5683 ?
    H(62) .3692 .5000 .6674 ?
    H(81) .6033 .0640 .4786 ?
    H(82) .6748 .0660 .3907 ?
    H(91) .4853 .0000 .3340 ?
    H(92) .5480 .0000 .2146 ?