# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_k11
_database_code_depnum_ccdc_archive 'CCDC 2418049'
loop_
_audit_author_name
_audit_author_address
'Mingyang Hu'
;Nanjing Normal University
China
;
_audit_update_record             
;
2025-01-20 deposited with the CCDC.	2025-05-29 downloaded from the CCDC.
;
_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)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            'potassium glycolate hemihydrate'
_chemical_name_systematic        'potassium hydroxyacetate hemihydrate'
_chemical_formula_moiety         'C2 H3 O3 1-, K 1+, 0.5(H2 O1)'
_chemical_formula_sum            'C2 H4 K1 O3.50'
_chemical_formula_weight         123.15
_chemical_melting_point          ?
_chemical_oxdiff_formula         'K1 C1 O1 H1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   5.89820(10)
_cell_length_b                   7.25150(10)
_cell_length_c                   11.02700(10)
_cell_angle_alpha                90
_cell_angle_beta                 102.2530(10)
_cell_angle_gamma                90
_cell_volume                     460.890(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3586
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      77.9190
_cell_measurement_theta_min      7.3410
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     94.00 178.00   0.50    0.20    --  107.75  15.00-150.00  168
  2  ω    103.00 178.00   0.50    0.20    --  107.75 102.00  20.00  150
  3  ω     31.00  92.00   0.50    0.10    --   46.20  57.00 150.00  122
  4  ω    -81.00  17.00   0.50    0.10    --  -46.20 102.00  20.00  196
  5  ω    -84.00 -13.00   0.50    0.20    --  -86.25 102.00  20.00  142
  6  ω    -51.00 -14.00   0.50    0.20    --  -86.25  45.00-150.00   74
  7  ω   -159.00 -82.00   0.50    0.20    --  -86.25-102.00 -83.00  154
  8  ω   -118.00 -70.00   0.50    0.10    --  -46.20-125.00  60.00   96
  9  ω   -118.00 -70.00   0.50    0.10    --  -46.20-125.00   0.00   96
 10  ω   -118.00 -70.00   0.50    0.10    --  -46.20-125.00 -60.00   96
 11  ω    -27.00  42.00   0.50    0.10    --   46.20 -37.00-180.00  138
 12  ω     35.00  71.00   0.50    0.20    --  107.75 -61.00-180.00   72
 13  ω     35.00  71.00   0.50    0.20    --  107.75 -61.00 -60.00   72
 14  ω     35.00  71.00   0.50    0.20    --  107.75 -61.00-150.00   72
 15  ω     35.00  71.00   0.50    0.20    --  107.75 -61.00 -30.00   72
 16  ω     35.00  71.00   0.50    0.20    --  107.75 -61.00   0.00   72
 17  ω     35.00  71.00   0.50    0.20    --  107.75 -61.00  30.00   72
 18  ω     35.00  71.00   0.50    0.20    --  107.75 -61.00  60.00   72
 19  ω     35.00  71.00   0.50    0.20    --  107.75 -61.00 120.00   72
 20  ω     35.00  71.00   0.50    0.20    --  107.75 -61.00 150.00   72
 21  ω     35.00 106.00   0.50    0.20    --  107.75 -77.00 150.00  142
 22  ω     35.00  71.00   0.50    0.20    --  107.75 -61.00  90.00   72
 23  ω     35.00  71.00   0.50    0.20    --  107.75 -61.00 -90.00   72
 24  ω     35.00 109.00   0.50    0.20    --  107.75 -94.00 -30.00  148
 25  ω     35.00 110.00   0.50    0.20    --  107.75-102.00 -83.00  150
 26  ω      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       'ω 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_oxdiff_digest_frames     
;
016f79dd3e6568f36cff93a8e791965516000697f51
;
_diffrn_oxdiff_digest_hkl        
;
013babe9ce23820ab7996df99767115913d807
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1004
_reflns_number_total             1034
_reflns_odcompleteness_completeness 98.33
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_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+0.001xFc²λ³/sin(2θ)]^-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_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0269
_refine_ls_restrained_S_all      1.067
_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/[σ²(Fo²)+(0.0439P)²+0.0778P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0687
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K K 1.13205(4) 0.49406(3) 0.75438(2) 0.03081(16) Uani 1 1 d . . . . .
O1 O 1.0070(2) 0.250000 0.54615(12) 0.0346(3) Uani 1 2 d S T P . .
O2 O 0.6903(2) 0.250000 0.39362(11) 0.0341(3) Uani 1 2 d S T P . .
O3 O 0.7704(2) 0.250000 0.72137(12) 0.0359(3) Uani 1 2 d S T P . .
O4 O 1.4753(2) 0.250000 0.87275(11) 0.0336(3) Uani 1 2 d S T P . .
O5 O 1.70643(19) 0.250000 1.06132(11) 0.0322(3) Uani 1 2 d S T P . .
O6 O 1.0961(2) 0.250000 0.95783(13) 0.0438(4) Uani 1 2 d S T P . .
OW O 0.7962(2) 0.750000 0.66042(13) 0.0364(3) Uani 1 2 d S T P . .
C1 C 0.7923(3) 0.250000 0.50624(16) 0.0251(4) Uani 1 2 d S T P . .
C2 C 0.6365(3) 0.250000 0.60012(16) 0.0311(4) Uani 1 2 d S T P . .
C3 C 1.5117(2) 0.250000 0.98876(14) 0.0224(4) Uani 1 2 d S T P . .
C4 C 1.3023(3) 0.250000 1.04904(16) 0.0322(4) Uani 1 2 d S T P . .
H2 H 0.534(3) 0.360(3) 0.5809(18) 0.049(5) Uiso 1 1 d . . . . .
H3 H 0.677(5) 0.250000 0.773(3) 0.047(7) Uiso 1 2 d S . P . .
H4 H 1.318(3) 0.358(3) 1.1061(18) 0.052(5) Uiso 1 1 d . . . . .
H6 H 0.977(4) 0.250000 0.993(2) 0.040(7) Uiso 1 2 d S . P . .
HWA H 0.823(5) 0.750000 0.589(3) 0.049(7) Uiso 1 2 d S . P . .
HWB H 0.643(6) 0.750000 0.644(3) 0.062(8) Uiso 1 2 d S . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K K 3.5395(5) 4_565 ?
K O1 2.8687(10) . ?
K O2 2.8164(9) 3_766 ?
K O3 2.7360(9) . ?
K O4 2.7951(10) . ?
K O5 2.7678(9) 3_867 ?
K O6 2.9003(11) . ?
K OW 2.7517(10) . ?
K C1 3.5083(15) . ?
K C1 3.5281(14) 3_766 ?
K C2 3.5296(15) . ?
K C3 3.5170(13) . ?
K HWA 2.95(2) . ?
O1 C1 1.249(2) . ?
O2 C1 1.260(2) . ?
O3 C2 1.401(2) . ?
O3 H3 0.87(3) . ?
O4 C3 1.251(2) . ?
O5 C3 1.2529(19) . ?
O6 C4 1.404(2) . ?
O6 H6 0.87(3) . ?
OW HWA 0.83(3) . ?
OW HWB 0.88(3) . ?
C1 C2 1.523(2) . ?
C2 H2 1.00(2) . ?
C2 H2 1.00(2) 4_565 ?
C3 C4 1.521(2) . ?
C4 H4 1.00(2) 4_565 ?
C4 H4 1.00(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
K K HWA 129.1(4) 4_565 . ?
O1 K K 51.908(16) . 4_565 ?
O1 K O6 101.19(3) . . ?
O1 K C1 19.48(4) . . ?
O1 K C1 74.22(3) . 3_766 ?
O1 K C2 42.18(3) . . ?
O1 K C3 107.05(2) . . ?
O1 K HWA 82.7(4) . . ?
O2 K K 131.223(17) 3_766 4_565 ?
O2 K O1 90.39(3) 3_766 . ?
O2 K O6 161.37(4) 3_766 . ?
O2 K C1 95.84(3) 3_766 . ?
O2 K C1 18.98(3) 3_766 3_766 ?
O2 K C2 115.03(3) 3_766 . ?
O2 K C3 120.02(3) 3_766 . ?
O2 K HWA 58.9(5) 3_766 . ?
O3 K K 49.696(17) . 4_565 ?
O3 K O1 55.50(3) . . ?
O3 K O2 136.44(4) . 3_766 ?
O3 K O4 96.86(3) . . ?
O3 K O5 131.96(3) . 3_867 ?
O3 K O6 61.66(3) . . ?
O3 K OW 84.69(3) . . ?
O3 K C1 117.50(4) . 3_766 ?
O3 K C1 43.09(3) . . ?
O3 K C2 21.41(3) . . ?
O3 K C3 97.42(3) . . ?
O3 K HWA 87.9(4) . . ?
O4 K K 50.715(17) . 4_565 ?
O4 K O1 91.20(3) . . ?
O4 K O2 111.48(3) . 3_766 ?
O4 K O6 54.33(3) . . ?
O4 K C1 120.61(4) . 3_766 ?
O4 K C1 106.38(3) . . ?
O4 K C2 110.56(2) . . ?
O4 K C3 18.76(3) . . ?
O4 K HWA 168.4(6) . . ?
O5 K K 132.110(17) 3_867 4_565 ?
O5 K O1 172.47(3) 3_867 . ?
O5 K O2 82.60(3) 3_867 3_766 ?
O5 K O4 88.82(3) 3_867 . ?
O5 K O6 84.92(3) 3_867 . ?
O5 K C1 164.07(3) 3_867 . ?
O5 K C1 99.32(3) 3_867 3_766 ?
O5 K C2 144.18(4) 3_867 . ?
O5 K C3 74.43(2) 3_867 . ?
O5 K HWA 95.9(4) 3_867 . ?
O6 K K 52.396(18) . 4_565 ?
O6 K C1 99.91(3) . . ?
O6 K C1 173.58(3) . 3_766 ?
O6 K C2 82.99(3) . . ?
O6 K C3 42.62(3) . . ?
O6 K HWA 136.5(6) . . ?
OW K K 132.415(19) . 4_565 ?
OW K O1 94.15(3) . . ?
OW K O2 70.37(3) . 3_766 ?
OW K O4 174.34(4) . . ?
OW K O5 86.12(3) . 3_867 ?
OW K O6 122.54(4) . . ?
OW K C1 78.47(3) . . ?
OW K C1 62.87(4) . 3_766 ?
OW K C2 72.56(2) . . ?
OW K C3 155.69(4) . . ?
OW K HWA 16.4(6) . . ?
C1 K K 59.705(15) . 4_565 ?
C1 K K 121.740(15) 3_766 4_565 ?
C1 K C1 77.30(2) . 3_766 ?
C1 K C2 96.10(4) 3_766 . ?
C1 K C2 24.99(4) . . ?
C1 K C3 119.244(19) . . ?
C1 K HWA 70.1(4) . . ?
C1 K HWA 48.2(6) 3_766 . ?
C2 K K 59.907(15) . 4_565 ?
C2 K HWA 71.2(4) . . ?
C3 K K 59.787(13) . 4_565 ?
C3 K C1 133.82(3) . 3_766 ?
C3 K C2 115.77(2) . . ?
C3 K HWA 170.2(4) . . ?
K O1 K 76.18(3) 4_565 . ?
C1 O1 K 110.56(8) . . ?
C1 O1 K 110.56(8) . 4_565 ?
K O2 K 82.45(3) 2_746 3_766 ?
C1 O2 K 114.38(7) . 2_746 ?
C1 O2 K 114.38(7) . 3_766 ?
K O3 K 80.61(3) 4_565 . ?
K O3 H3 119.8(12) 4_565 . ?
K O3 H3 119.8(12) . . ?
C2 O3 K 113.11(7) . . ?
C2 O3 K 113.11(7) . 4_565 ?
C2 O3 H3 108.3(19) . . ?
K O4 K 78.57(3) 4_565 . ?
C3 O4 K 115.31(7) . . ?
C3 O4 K 115.31(7) . 4_565 ?
K O5 K 84.22(3) 3_867 2_847 ?
C3 O5 K 126.51(6) . 2_847 ?
C3 O5 K 126.51(6) . 3_867 ?
K O6 K 75.21(4) 4_565 . ?
K O6 H6 123.0(11) . . ?
K O6 H6 123.0(11) 4_565 . ?
C4 O6 K 111.09(8) . 4_565 ?
C4 O6 K 111.09(8) . . ?
C4 O6 H6 109.6(16) . . ?
K OW K 84.83(4) . 4_575 ?
K OW HWA 95.1(14) 4_575 . ?
K OW HWA 95.1(14) . . ?
K OW HWB 134.4(7) 4_575 . ?
K OW HWB 134.4(7) . . ?
HWA OW HWB 102(3) . . ?
O1 C1 K 49.96(7) . 4_565 ?
O1 C1 O2 125.69(15) . . ?
O1 C1 C2 118.24(15) . . ?
O2 C1 K 147.47(4) . 4_565 ?
O2 C1 C2 116.07(15) . . ?
C2 C1 K 78.29(8) . 4_565 ?
K C2 K 60.19(3) 4_565 . ?
K C2 H2 96.0(11) . . ?
K C2 H2 96.0(11) 4_565 4_565 ?
K C2 H2 155.1(12) 4_565 . ?
K C2 H2 155.1(12) . 4_565 ?
O3 C2 K 45.47(5) . 4_565 ?
O3 C2 K 45.47(5) . . ?
O3 C2 C1 110.46(14) . . ?
O3 C2 H2 113.4(12) . 4_565 ?
O3 C2 H2 113.4(12) . . ?
C1 C2 K 76.72(8) . . ?
C1 C2 K 76.72(8) . 4_565 ?
C1 C2 H2 106.4(11) . 4_565 ?
C1 C2 H2 106.4(11) . . ?
H2 C2 H2 106(2) . 4_565 ?
K C3 K 60.42(3) 4_565 . ?
O4 C3 K 45.92(6) . . ?
O4 C3 K 45.92(6) . 4_565 ?
O4 C3 O5 126.02(15) . . ?
O4 C3 C4 117.87(14) . . ?
O5 C3 K 145.47(5) . 4_565 ?
O5 C3 K 145.47(5) . . ?
O5 C3 C4 116.11(14) . . ?
C4 C3 K 82.64(8) . . ?
C4 C3 K 82.64(8) . 4_565 ?
O6 C4 C3 110.30(14) . . ?
O6 C4 H4 113.7(12) . 4_565 ?
O6 C4 H4 113.7(11) . . ?
C3 C4 H4 107.6(11) . 4_565 ?
C3 C4 H4 107.6(11) . . ?
H4 C4 H4 104(2) . 4_565 ?

_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
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_k12
_database_code_depnum_ccdc_archive 'CCDC 2418050'
loop_
_audit_author_name
_audit_author_address
'Mingyang Hu'
;Nanjing Normal University
China
;
_audit_update_record             
;
2025-01-20 deposited with the CCDC.	2025-05-29 downloaded from the CCDC.
;
_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)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            'potassium glycolate glycolic acid'
_chemical_name_systematic        'potassium hydroxyacetate hydroxyacetic acid'
_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_melting_point          ?
_chemical_oxdiff_formula         'K1 C1 O1 H1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   3.97880(10)
_cell_length_b                   17.5322(2)
_cell_length_c                   10.50490(10)
_cell_angle_alpha                90
_cell_angle_beta                 102.3420(10)
_cell_angle_gamma                90
_cell_volume                     715.86(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5156
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      77.2290
_cell_measurement_theta_min      4.9920
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -101.00 -17.00   0.50    0.05    --  -46.20 139.00 -95.00  168
  2  ω     24.00 118.00   0.50    0.05    --   46.20  77.00 -90.00  188
  3  ω     91.00 178.00   0.50    0.13    --  107.75  61.00-180.00  174
  4  ω     24.00  49.00   0.50    0.05    --   46.20  77.00-180.00   50
  5  ω   -118.00 -61.00   0.50    0.05    --  -46.20-139.00-156.00  114
  6  ω   -118.00 -67.00   0.50    0.05    --  -46.20-131.00  18.00  102
  7  ω   -159.00 -67.00   0.50    0.13    --  -86.25-131.00  18.00  184
  8  ω   -118.00 -70.00   0.50    0.05    --  -46.20-125.00  90.00   96
  9  ω   -118.00 -31.00   0.50    0.05    --  -46.20 -57.00  90.00  174
 10  ω    -51.00 -14.00   0.50    0.13    --  -86.25  45.00 -30.00   74
 11  ω     35.00  71.00   0.50    0.13    --  107.75 -61.00  30.00   72
 12  ω     35.00  71.00   0.50    0.13    --  107.75 -61.00 -30.00   72
 13  ω     35.00  71.00   0.50    0.13    --  107.75 -61.00   0.00   72
 14  ω     35.00  71.00   0.50    0.13    --  107.75 -61.00  60.00   72
 15  ω     35.00  71.00   0.50    0.13    --  107.75 -61.00  90.00   72
 16  ω     35.00 117.00   0.50    0.13    --  107.75-125.00  30.00  164
 17  ω     39.00 102.00   0.50    0.05    --   46.20-139.00-156.00  126
 18  ω     39.00 128.00   0.50    0.13    --  107.75-139.00-156.00  178
 19  ω     35.00 121.00   0.50    0.13    --  107.75-131.00  18.00  172
 20  ω     35.00 117.00   0.50    0.13    --  107.75-125.00 120.00  164
 21  ω     92.00 178.00   0.50    0.13    --  107.75 125.00  30.00  172
 22  ω     92.00 178.00   0.50    0.13    --  107.75 125.00   0.00  172
 23  ω     92.00 178.00   0.50    0.13    --  107.75 125.00 -60.00  172
 24  ω     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       'ω 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_oxdiff_digest_frames     
;
01ecb7c58a6fad9b5a9c0640190a822597001078ff9
;
_diffrn_oxdiff_digest_hkl        
;
0130ae458df80dd23501979df6174f0d0b0e3b
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1408
_reflns_number_total             1494
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.216
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0289
_refine_ls_restrained_S_all      1.080
_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/[σ²(Fo²)+(0.0489P)²+0.0817P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0803
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.25598(8) 0.61356(2) 0.52281(3) 0.03093(14) Uani 1 1 d . . . . .
O1 O -0.3721(3) 0.63188(6) 0.32377(10) 0.0343(3) Uani 1 1 d . . . . .
O2 O -0.0921(3) 0.74121(6) 0.33871(10) 0.0387(3) Uani 1 1 d . . . . .
O3 O -0.2459(4) 0.76422(7) 0.07991(11) 0.0389(3) Uani 1 1 d . . . . .
O4 O -0.2634(3) 0.46488(7) 0.82080(11) 0.0412(3) Uani 1 1 d . . . . .
O5 O -0.1789(3) 0.52065(6) 0.63939(10) 0.0330(3) Uani 1 1 d . . . . .
O6 O 0.2373(3) 0.62906(7) 0.78457(12) 0.0367(3) Uani 1 1 d . . . . .
C1 C -0.2670(4) 0.69055(8) 0.27340(13) 0.0264(3) Uani 1 1 d . . . . .
C2 C -0.3612(4) 0.69567(9) 0.12604(15) 0.0343(3) Uani 1 1 d . . . . .
C3 C -0.1356(4) 0.51789(8) 0.75762(13) 0.0276(3) Uani 1 1 d . . . . .
C4 C 0.0683(4) 0.57573(9) 0.84851(15) 0.0325(3) Uani 1 1 d . . . . .
H2A H -0.608(6) 0.6924(14) 0.106(2) 0.060(7) Uiso 1 1 d . . . . .
H2B H -0.268(6) 0.6534(14) 0.092(2) 0.057(6) Uiso 1 1 d . . . . .
H3 H -0.220(6) 0.7592(15) 0.004(2) 0.049(6) Uiso 1 1 d . . . . .
H4A H 0.229(5) 0.5463(12) 0.911(2) 0.041(5) Uiso 1 1 d . . . . .
H4B H -0.087(6) 0.5981(14) 0.890(2) 0.049(6) Uiso 1 1 d . . . . .
H4 H -0.394(7) 0.4318(17) 0.774(3) 0.076(8) Uiso 1 1 d . . . . .
H6 H 0.128(6) 0.6697(15) 0.784(2) 0.063(7) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 O6 2.7799(12) . ?
K1 O1 2.8261(11) 1_655 ?
K1 O5 2.8339(11) 1_655 ?
K1 O5 2.8379(11) . ?
K1 O5 2.8828(11) 3_566 ?
K1 O3 2.8933(13) 4_676 ?
K1 O1 2.9131(12) . ?
K1 O3 3.0744(13) 4_576 ?
K1 O2 3.0858(12) . ?
K1 C1 3.2689(14) . ?
K1 C3 3.4936(14) 1_655 ?
K1 K1 3.97878(10) 1_455 ?
K1 H6 3.06(3) . ?
O1 C1 1.2680(18) . ?
O2 C1 1.2407(18) . ?
O3 C2 1.4087(19) . ?
O3 H3 0.83(2) . ?
O4 C3 1.3067(18) . ?
O4 H4 0.86(3) . ?
O5 C3 1.2178(18) . ?
O6 C4 1.404(2) . ?
O6 H6 0.83(3) . ?
C1 C2 1.516(2) . ?
C2 H2A 0.96(2) . ?
C2 H2B 0.93(3) . ?
C3 C4 1.506(2) . ?
C4 H4A 0.96(2) . ?
C4 H4B 0.92(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
K1 K1 H6 69.0(5) 1_455 . ?
O5 K1 K1 134.51(2) 1_655 1_455 ?
O5 K1 K1 45.41(2) . 1_455 ?
O5 K1 K1 91.15(2) 3_566 1_455 ?
O5 K1 O5 89.10(3) 1_655 . ?
O5 K1 O5 77.82(3) . 3_566 ?
O5 K1 O5 76.15(3) 1_655 3_566 ?
O5 K1 O2 153.65(3) 1_655 . ?
O5 K1 O2 116.96(3) . . ?
O5 K1 O2 104.17(3) 3_566 . ?
O5 K1 O1 82.20(3) . . ?
O5 K1 O1 72.50(3) 3_566 . ?
O5 K1 O1 148.56(3) 1_655 . ?
O5 K1 O3 133.85(3) 3_566 4_576 ?
O5 K1 O3 135.13(3) 3_566 4_676 ?
O5 K1 O3 80.47(3) . 4_576 ?
O5 K1 O3 83.75(3) 1_655 4_676 ?
O5 K1 O3 142.14(3) . 4_676 ?
O5 K1 O3 143.59(3) 1_655 4_576 ?
O5 K1 C3 89.74(3) 3_566 1_655 ?
O5 K1 C3 79.29(3) . 1_655 ?
O5 K1 C3 18.72(3) 1_655 1_655 ?
O5 K1 C1 83.93(3) 3_566 . ?
O5 K1 C1 153.38(3) 1_655 . ?
O5 K1 C1 103.92(3) . . ?
O5 K1 H6 140.9(5) 3_566 . ?
O5 K1 H6 93.8(5) 1_655 . ?
O5 K1 H6 64.1(5) . . ?
O2 K1 K1 71.64(2) . 1_455 ?
O2 K1 C3 160.25(3) . 1_655 ?
O2 K1 C1 22.28(3) . . ?
O2 K1 H6 101.0(5) . . ?
O6 K1 K1 76.22(3) . 1_455 ?
O6 K1 O5 129.98(3) . 3_566 ?
O6 K1 O5 79.35(3) . 1_655 ?
O6 K1 O5 58.77(3) . . ?
O6 K1 O2 116.47(3) . . ?
O6 K1 O1 119.93(4) . . ?
O6 K1 O1 148.17(4) . 1_655 ?
O6 K1 O3 83.37(3) . 4_676 ?
O6 K1 O3 65.36(3) . 4_576 ?
O6 K1 C3 60.63(3) . 1_655 ?
O6 K1 C1 127.26(4) . . ?
O6 K1 H6 15.5(5) . . ?
O1 K1 K1 45.21(2) . 1_455 ?
O1 K1 K1 132.98(2) 1_655 1_455 ?
O1 K1 O5 148.05(3) 1_655 . ?
O1 K1 O5 83.83(3) 1_655 1_655 ?
O1 K1 O5 70.24(3) 1_655 3_566 ?
O1 K1 O2 43.02(3) . . ?
O1 K1 O2 71.93(3) 1_655 . ?
O1 K1 O1 87.76(3) 1_655 . ?
O1 K1 O3 121.99(3) 1_655 4_576 ?
O1 K1 O3 64.52(3) . 4_576 ?
O1 K1 O3 68.00(3) 1_655 4_676 ?
O1 K1 C3 156.69(3) . 1_655 ?
O1 K1 C3 100.58(3) 1_655 1_655 ?
O1 K1 C1 72.80(3) 1_655 . ?
O1 K1 C1 22.75(3) . . ?
O1 K1 H6 109.1(5) . . ?
O1 K1 H6 147.3(5) 1_655 . ?
O3 K1 K1 46.27(3) 4_576 1_455 ?
O3 K1 K1 129.84(3) 4_676 1_455 ?
O3 K1 O2 52.66(3) 4_576 . ?
O3 K1 O2 77.79(3) 4_676 . ?
O3 K1 O1 120.77(3) 4_676 . ?
O3 K1 O3 83.57(3) 4_676 4_576 ?
O3 K1 C3 125.30(3) 4_576 1_655 ?
O3 K1 C3 82.45(4) 4_676 1_655 ?
O3 K1 C1 62.60(3) 4_576 . ?
O3 K1 C1 98.67(3) 4_676 . ?
O3 K1 H6 50.3(5) 4_576 . ?
O3 K1 H6 79.3(5) 4_676 . ?
C3 K1 K1 122.82(2) 1_655 1_455 ?
C3 K1 H6 75.2(5) 1_655 . ?
C1 K1 K1 62.28(2) . 1_455 ?
C1 K1 C3 172.07(4) . 1_655 ?
C1 K1 H6 112.8(5) . . ?
K1 O5 K1 103.85(3) 1_455 3_566 ?
K1 O5 K1 102.18(3) . 3_566 ?
K1 O5 K1 89.09(3) 1_455 . ?
C3 O5 K1 122.98(9) . 3_566 ?
C3 O5 K1 112.95(9) . 1_455 ?
C3 O5 K1 119.76(9) . . ?
C1 O2 K1 87.19(8) . . ?
K1 O6 H6 101.8(18) . . ?
C4 O6 K1 121.67(9) . . ?
C4 O6 H6 105.4(18) . . ?
K1 O1 K1 87.76(3) 1_455 . ?
C1 O1 K1 132.27(9) . 1_455 ?
C1 O1 K1 94.59(9) . . ?
K1 O3 K1 83.57(3) 4_475 4_575 ?
K1 O3 H3 95.8(17) 4_475 . ?
K1 O3 H3 70.5(17) 4_575 . ?
C2 O3 K1 116.37(10) . 4_475 ?
C2 O3 K1 159.16(11) . 4_575 ?
C2 O3 H3 110.9(18) . . ?
C3 O4 H4 116.3(19) . . ?
O5 C3 K1 48.33(7) . 1_455 ?
O5 C3 O4 124.10(14) . . ?
O5 C3 C4 124.03(13) . . ?
O4 C3 K1 114.45(9) . 1_455 ?
O4 C3 C4 111.86(12) . . ?
C4 C3 K1 108.81(9) . 1_455 ?
O6 C4 C3 113.17(12) . . ?
O6 C4 H4A 111.5(12) . . ?
O6 C4 H4B 112.4(15) . . ?
C3 C4 H4A 105.0(13) . . ?
C3 C4 H4B 105.2(14) . . ?
H4A C4 H4B 109.1(18) . . ?
O3 C2 C1 111.98(13) . . ?
O3 C2 H2A 111.6(15) . . ?
O3 C2 H2B 111.1(16) . . ?
C1 C2 H2A 103.8(15) . . ?
C1 C2 H2B 108.1(15) . . ?
H2A C2 H2B 110(2) . . ?
O2 C1 K1 70.54(8) . . ?
O2 C1 O1 123.09(13) . . ?
O2 C1 C2 120.63(13) . . ?
O1 C1 K1 62.66(8) . . ?
O1 C1 C2 116.27(13) . . ?
C2 C1 K1 145.01(10) . . ?

_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
