Potassium hydrogen <i>trans</i>-glutaconate monohydrate at 295, 245 and 40K, and its rubidium analogue at 298K
Kashino, Setsuo; Taka, Jun-ichiro; Fukunaga, Takeo; Ishida, Hiroyuki; Acta Crystallographica Section C 57 (2001) 549–552; doi:10.1107/S0108270101003237

data_2011932
_publ_section_title
;
 Potassium hydrogen <i>trans</i>-glutaconate monohydrate at 295, 245
 and 40K, and its rubidium analogue at 298K
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              549
_journal_page_last               552
_journal_paper_doi               10.1107/S0108270101003237
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'K(C5 H5 O4 ) , H2 O '
_chemical_formula_moiety         'K + , C5 H5 O4 -, H2 O'
_chemical_formula_sum            'C5 H7 K O5'
_chemical_formula_weight         186.21
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabC
_cell_angle_alpha                103.06(4)
_cell_angle_beta                 103.51(4)
_cell_angle_gamma                98.15(3)
_cell_formula_units_Z            2
_cell_length_a                   9.968(3)
_cell_length_b                   9.909(4)
_cell_length_c                   4.068(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      11.0
_cell_measurement_theta_min      10.5
_cell_volume                     372.5(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection
'MSC/AFC Diffractometer Control (Molecular Structure Corporation, 1990)'
_computing_data_reduction
'TEXSAN for Windows (Molecular Structure Corporation, 1997-1999)'
_computing_publication_material  'TEXSAN for Windows'
_computing_structure_refinement  'TEXSAN for Windows'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      295
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .018
_diffrn_reflns_av_sigmaI/netI    .037
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            1807
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .685
_exptl_absorpt_correction_T_max  .934
_exptl_absorpt_correction_T_min  .901
_exptl_absorpt_correction_type   '\y scans'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             192
_exptl_crystal_size_max          .36
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .10
_refine_diff_density_max         .29
_refine_diff_density_min         -.32
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.70
_refine_ls_goodness_of_fit_ref   1.74
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     132
_refine_ls_number_reflns         1658
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .045
_refine_ls_R_factor_gt           .043
_refine_ls_shift/su_max          .01
_refine_ls_shift/su_mean         .0008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00002|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .052
_refine_ls_wR_factor_ref         .051
_reflns_number_gt                1658
_reflns_number_total             1707
_reflns_threshold_expression     I>0.1\s(I)
_cod_data_source_file            bj1024.cif
_cod_data_source_block           I295K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_formula_sum        'C5 H7 K O5 '
_cod_database_code               2011932