#------------------------------------------------------------------------------
#$Date: 2017-07-04 20:00:09 +0300 (Tue, 04 Jul 2017) $
#$Revision: 198392 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/32/2003278.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2003278
loop_
_publ_author_name
'Macdonald, A. L.'
'Murray, A.'
'Freer, A. A.'
'Henderson, K.'
_publ_section_title
;
 Lithium and Caesium Hydrogen Glutarate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              404
_journal_page_last               406
_journal_paper_doi               10.1107/S0108270194005524
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source
; Glutaric acid/caesium carbonate (1mol:0.5mol) dissolved
  in water yields crystals on standing
;
_chemical_formula_moiety         'C5 H7 O4,Cs'
_chemical_formula_sum            'C5 H7 Cs O4'
_chemical_formula_weight         263.8
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 103.02(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            12
_cell_length_a                   13.222(2)
_cell_length_b                   18.633(3)
_cell_length_c                   10.092(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      15
_cell_measurement_theta_min      12
_cell_volume                     2422.4(7)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2452
_diffrn_reflns_theta_max         26
_diffrn_standards_decay_%        <2
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    3.76
_exptl_absorpt_correction_type   ' empirical (Walker & Stuart, 1983)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_description       Plate
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.73
_refine_diff_density_min         -1.35
_refine_ls_goodness_of_fit_obs   2.4
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     141
_refine_ls_number_reflns         2116
_refine_ls_R_factor_obs          0.029
_refine_ls_shift/esd_max         0.35
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/σ²(Fₒ)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.043
_reflns_number_observed          2116
_reflns_number_total             2452
_reflns_observed_criterion       I>3\s~I~
_cod_data_source_file            mu1051.cif
_cod_data_source_block           mu1051_structure_2_of_2
_cod_depositor_comments
;
 Changing the space group from '-P 2y' to '-C 2y' after consulting the original
 publication. All related space group information was changed accordingly.

 Antanas Vaitkus,
 2017-07-04

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=1/\s^2^(F~o~)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w=1/\s^2^(F~o~)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2422.60(10)
_cod_original_formula_sum        'C5 H7 Cs1 O4'
_cod_database_code               2003278
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z
3 -x,-y,-z
4 x,-y,z
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z
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 ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O(1) C(1) O(2) . 123.9(4) yes
O(2) C(1) C(2) . 122.9(4) yes
C(2) C(3) C(2) 3_555 111.9(5) yes
O(3) C(4) C(5) . 123.0(4) yes
C(4) C(5) C(6) . 116.1(4) yes
O(5) C(7) O(6) . 123.2(4) yes
O(6) C(7) C(8) . 115.0(4) yes
C(8) C(9) C(8) 3_555 111.8(5) yes
O(1) C(1) C(2) . 113.1(4) yes
C(1) C(2) C(3) . 115.7(5) yes
O(3) C(4) O(4) . 124.0(4) yes
O(4) C(4) C(5) . 113.0(4) yes
C(5) C(6) C(5) 3_565 111.5(5) yes
O(5) C(7) C(8) . 121.8(4) yes
C(7) C(8) C(9) . 115.3(4) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cs(1) O(1) 3.097(3) no
Cs(1) O(4) 3.152(3) no
Cs(1) O(2) 3.164(3) no
Cs(1) O(5) 3.207(4) no
Cs(2) O(1) 3.139(3) no
Cs(2) O(3) 3.226(3) no
Cs(2) O(4) 3.165(3) no
Cs(2) O(6) 3.189(3) no
Cs(2) O(2) 3.157(3) no
Cs(2) O(3) 3.212(3) no
Cs(2) O(5) 3.168(4) no
Cs(2) O(6) 3.043(4) no
O(1) C(1) 1.305(5) yes
O(2) C(1) 1.202(6) yes
O(3) C(4) 1.210(6) yes
O(4) C(4) 1.302(5) yes
O(5) C(7) 1.221(5) yes
O(6) C(7) 1.280(5) yes
C(1) C(2) 1.502(6) yes
C(2) C(3) 1.503(6) yes
C(4) C(5) 1.501(6) yes
C(5) C(6) 1.509(6) yes
C(7) C(8) 1.507(6) yes
C(8) C(9) 1.510(6) yes
