Potassium methoxyacetate tetrahydrate
Allen W. Apblett; Elizabeth M. Holt; Acta Crystallographica Section C 55 (1999) 539–541; doi:10.1107/S0108270198014395

data_2008432
_publ_section_title
;
 Potassium methoxyacetate tetrahydrate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              539
_journal_page_last               541
_journal_paper_doi               10.1107/S0108270198014395
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          'K 1+, C3 H5 O3 1-, 4H2 O'
_chemical_formula_moiety         'C3 H13 K1 O7'
_chemical_formula_sum            'C3 H13 K O7'
_chemical_formula_weight         200.2
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           'Microsoft Word'
_cell_angle_alpha                90.0
_cell_angle_beta                 105.36(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   12.189(6)
_cell_length_b                   6.640(3)
_cell_length_c                   12.393(5)
_cell_measurement_reflns_used    43
_cell_measurement_temperature    301
_cell_measurement_theta_max      12.593
_cell_measurement_theta_min      5.200
_cell_volume                     967.2(8)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1991)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'XP (Siemens, 1990)'
_computing_structure_refinement  SHELXS86
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      301
_diffrn_measurement_device       'Syntex P4 4-circle'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  'highly oriented graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.057
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3688
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        0.0001
_diffrn_standards_interval_time  '97 reflections'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.545
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_meas      ?
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.66
_refine_diff_density_min         -0.36
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.42
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         2826
_refine_ls_R_factor_gt           0.049
_refine_ls_shift/su_max          0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+ 0.0008F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.072
_reflns_number_gt                1808
_reflns_number_total             2826
_reflns_threshold_expression     'F > 4.5\s(F)'
_cod_data_source_file            sx1073.cif
_cod_data_source_block           default
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(F)+
0.0008F^2^]' 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)+ 0.0008F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        967.20(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C3 H13 K1 O7'
_cod_database_code               2008432