Lithium and Caesium Hydrogen Glutarate
Macdonald, A. L.; Murray, A.; Freer, A. A.; Henderson, K.; Acta Crystallographica Section C 51 (1995) 404–406; doi:10.1107/S0108270194005524

data_2003278
_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       \w/2\q
_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/\s^2^(F~o~)
_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