Synthesis, structures, characterization and deterioration of potassium glycolate hemihydrate
Hu, Mingyang; Yang, Hexiong; Huo, Xiaojia; Lian, Bin; CrystEngComm 27 (2025) 4816–4825; doi:10.1039/D5CE00182J

data_7250485
_publ_section_title
;
 Synthesis, structures, characterization and deterioration of potassium
 glycolate hemihydrate
;
_journal_issue                   28
_journal_name_full               CrystEngComm
_journal_page_first              4816
_journal_page_last               4825
_journal_paper_doi               10.1039/D5CE00182J
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C2 H3 O3 1-, K 1+, C2 H4 O3'
_chemical_formula_sum            'C4 H7 K O6'
_chemical_formula_weight         190.20
_chemical_name_common            'potassium glycolate glycolic acid'
_chemical_name_systematic        'potassium hydroxyacetate hydroxyacetic acid'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_date             2024-09-07
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_audit_update_record
;
2025-01-20 deposited with the CCDC.	2025-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.3420(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.97880(10)
_cell_length_b                   17.5322(2)
_cell_length_c                   10.50490(10)
_cell_measurement_reflns_used    5156
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      77.2290
_cell_measurement_theta_min      4.9920
_cell_volume                     715.86(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w   -101.00 -17.00   0.50    0.05    --  -46.20 139.00 -95.00  168
  2  \w     24.00 118.00   0.50    0.05    --   46.20  77.00 -90.00  188
  3  \w     91.00 178.00   0.50    0.13    --  107.75  61.00-180.00  174
  4  \w     24.00  49.00   0.50    0.05    --   46.20  77.00-180.00   50
  5  \w   -118.00 -61.00   0.50    0.05    --  -46.20-139.00-156.00  114
  6  \w   -118.00 -67.00   0.50    0.05    --  -46.20-131.00  18.00  102
  7  \w   -159.00 -67.00   0.50    0.13    --  -86.25-131.00  18.00  184
  8  \w   -118.00 -70.00   0.50    0.05    --  -46.20-125.00  90.00   96
  9  \w   -118.00 -31.00   0.50    0.05    --  -46.20 -57.00  90.00  174
 10  \w    -51.00 -14.00   0.50    0.13    --  -86.25  45.00 -30.00   74
 11  \w     35.00  71.00   0.50    0.13    --  107.75 -61.00  30.00   72
 12  \w     35.00  71.00   0.50    0.13    --  107.75 -61.00 -30.00   72
 13  \w     35.00  71.00   0.50    0.13    --  107.75 -61.00   0.00   72
 14  \w     35.00  71.00   0.50    0.13    --  107.75 -61.00  60.00   72
 15  \w     35.00  71.00   0.50    0.13    --  107.75 -61.00  90.00   72
 16  \w     35.00 117.00   0.50    0.13    --  107.75-125.00  30.00  164
 17  \w     39.00 102.00   0.50    0.05    --   46.20-139.00-156.00  126
 18  \w     39.00 128.00   0.50    0.13    --  107.75-139.00-156.00  178
 19  \w     35.00 121.00   0.50    0.13    --  107.75-131.00  18.00  172
 20  \w     35.00 117.00   0.50    0.13    --  107.75-125.00 120.00  164
 21  \w     92.00 178.00   0.50    0.13    --  107.75 125.00  30.00  172
 22  \w     92.00 178.00   0.50    0.13    --  107.75 125.00   0.00  172
 23  \w     92.00 178.00   0.50    0.13    --  107.75 125.00 -60.00  172
 24  \w     83.00 178.00   0.50    0.13    --  107.75 139.00 -95.00  190
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.3190771000
_diffrn_orient_matrix_UB_12      0.0512128000
_diffrn_orient_matrix_UB_13      -0.0227738000
_diffrn_orient_matrix_UB_21      0.2286712000
_diffrn_orient_matrix_UB_22      0.0714065000
_diffrn_orient_matrix_UB_23      0.0120924000
_diffrn_orient_matrix_UB_31      0.0014315000
_diffrn_orient_matrix_UB_32      -0.0020621000
_diffrn_orient_matrix_UB_33      -0.1478935000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7539
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.918
_diffrn_reflns_theta_min         4.994
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.475
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_description       platy
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.216
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         1494
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0289
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0489P)^2^+0.0817P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0803
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1408
_reflns_number_total             1494
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00182j2.cif
_cod_data_source_block           k12
_cod_depositor_comments
'Adding full bibliography for 7250484--7250485.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7250485
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'K1 C1 O1 H1'
_diffrn_oxdiff_digest_frames
;
01ecb7c58a6fad9b5a9c0640190a822597001078ff9
;
_diffrn_oxdiff_digest_hkl
;
0130ae458df80dd23501979df6174f0d0b0e3b
;
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
;
_shelx_res_checksum              62070
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.492
_oxdiff_exptl_absorpt_empirical_full_min 0.749