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_7250484
_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+, 0.5(H2 O1)'
_chemical_formula_sum            'C2 H4 K O3.5'
_chemical_formula_weight         123.15
_chemical_name_common            'potassium glycolate hemihydrate'
_chemical_name_systematic        'potassium hydroxyacetate hemihydrate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 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                 102.2530(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.89820(10)
_cell_length_b                   7.25150(10)
_cell_length_c                   11.02700(10)
_cell_measurement_reflns_used    3586
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      77.9190
_cell_measurement_theta_min      7.3410
_cell_volume                     460.890(11)
_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 0.990
_diffrn_measured_fraction_theta_max 0.969
_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     94.00 178.00   0.50    0.20    --  107.75  15.00-150.00  168
  2  \w    103.00 178.00   0.50    0.20    --  107.75 102.00  20.00  150
  3  \w     31.00  92.00   0.50    0.10    --   46.20  57.00 150.00  122
  4  \w    -81.00  17.00   0.50    0.10    --  -46.20 102.00  20.00  196
  5  \w    -84.00 -13.00   0.50    0.20    --  -86.25 102.00  20.00  142
  6  \w    -51.00 -14.00   0.50    0.20    --  -86.25  45.00-150.00   74
  7  \w   -159.00 -82.00   0.50    0.20    --  -86.25-102.00 -83.00  154
  8  \w   -118.00 -70.00   0.50    0.10    --  -46.20-125.00  60.00   96
  9  \w   -118.00 -70.00   0.50    0.10    --  -46.20-125.00   0.00   96
 10  \w   -118.00 -70.00   0.50    0.10    --  -46.20-125.00 -60.00   96
 11  \w    -27.00  42.00   0.50    0.10    --   46.20 -37.00-180.00  138
 12  \w     35.00  71.00   0.50    0.20    --  107.75 -61.00-180.00   72
 13  \w     35.00  71.00   0.50    0.20    --  107.75 -61.00 -60.00   72
 14  \w     35.00  71.00   0.50    0.20    --  107.75 -61.00-150.00   72
 15  \w     35.00  71.00   0.50    0.20    --  107.75 -61.00 -30.00   72
 16  \w     35.00  71.00   0.50    0.20    --  107.75 -61.00   0.00   72
 17  \w     35.00  71.00   0.50    0.20    --  107.75 -61.00  30.00   72
 18  \w     35.00  71.00   0.50    0.20    --  107.75 -61.00  60.00   72
 19  \w     35.00  71.00   0.50    0.20    --  107.75 -61.00 120.00   72
 20  \w     35.00  71.00   0.50    0.20    --  107.75 -61.00 150.00   72
 21  \w     35.00 106.00   0.50    0.20    --  107.75 -77.00 150.00  142
 22  \w     35.00  71.00   0.50    0.20    --  107.75 -61.00  90.00   72
 23  \w     35.00  71.00   0.50    0.20    --  107.75 -61.00 -90.00   72
 24  \w     35.00 109.00   0.50    0.20    --  107.75 -94.00 -30.00  148
 25  \w     35.00 110.00   0.50    0.20    --  107.75-102.00 -83.00  150
 26  \w      5.00  37.50   0.50    0.10    --   46.20-102.00 -83.00   65
;
_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      -0.1495055000
_diffrn_orient_matrix_UB_12      0.1729705000
_diffrn_orient_matrix_UB_13      -0.0387792000
_diffrn_orient_matrix_UB_21      -0.1448725000
_diffrn_orient_matrix_UB_22      -0.1066426000
_diffrn_orient_matrix_UB_23      -0.1105108000
_diffrn_orient_matrix_UB_31      -0.1676904000
_diffrn_orient_matrix_UB_32      -0.0620982000
_diffrn_orient_matrix_UB_33      0.0818725000
_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  0.0288
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4369
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.154
_diffrn_reflns_theta_min         7.362
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    9.240
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76107
_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    1.775
_exptl_crystal_description       platy
_exptl_crystal_F_000             252
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       0.0221(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/3 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         1034
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0269
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0439P)^2^+0.0778P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0687
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1004
_reflns_number_total             1034
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00182j2.cif
_cod_data_source_block           k11
_cod_depositor_comments
'Adding full bibliography for 7250484--7250485.cif.'
_cod_original_formula_sum        'C2 H4 K1 O3.50'
_cod_database_code               7250484
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'K1 C1 O1 H1'
_diffrn_oxdiff_digest_frames
;
016f79dd3e6568f36cff93a8e791965516000697f51
;
_diffrn_oxdiff_digest_hkl
;
013babe9ce23820ab7996df99767115913d807
;
_reflns_odcompleteness_completeness 98.33
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
;
_shelx_res_checksum              21540
_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 1.393
_oxdiff_exptl_absorpt_empirical_full_min 0.477