#------------------------------------------------------------------------------
#$Date: 2025-08-06 00:32:14 +0300 (Wed, 06 Aug 2025) $
#$Revision: 301560 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/04/7250484.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7250484
loop_
_publ_author_name
'Hu, Mingyang'
'Yang, Hexiong'
'Huo, Xiaojia'
'Lian, Bin'
_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  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_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+0.001xFc²λ³/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_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/[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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1004
_reflns_number_total             1034
_reflns_threshold_expression     'I > 2σ(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'
_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.
;
_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
;
;
_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
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
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 . .
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'
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 ?
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) . ?
