A one-pot method in water to synthesize a new cyanurate K(H<sub>2</sub>C<sub>3</sub>N<sub>3</sub>O<sub>3</sub>)·H<sub>2</sub>O with large birefringence.
Ji, Bingheng; Chu, Chu; Zhang, Bingbing; Wang, Jian; Dalton transactions (Cambridge, England : 2003)  (2025) –; doi:10.1039/d5dt02404h

data_7719992
_publ_section_title
;
 A one-pot method in water to synthesize a new cyanurate
 K(H<sub>2</sub>C<sub>3</sub>N<sub>3</sub>O<sub>3</sub>)&#xb7;H<sub>2</sub>O
 with large birefringence.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d5dt02404h
_journal_year                    2025
_chemical_formula_moiety         'C3 H4 K N3 O4'
_chemical_formula_sum            'C3 H4 K N3 O4'
_chemical_formula_weight         185.19
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_audit_creation_date             2025-06-21
_audit_creation_method
;
Olex2 1.5-ac6-018
(compiled 2024.02.14 svn.r2f8d729c for Rigaku Oxford Diffraction, GUI svn.r6920)
;
_audit_update_record
;
2025-10-07 deposited with the CCDC.	2025-11-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.765(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.0268(5)
_cell_length_b                   16.3686(5)
_cell_length_c                   7.1958(4)
_cell_measurement_reflns_used    4690
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.5110
_cell_measurement_theta_min      2.2760
_cell_volume                     1261.49(10)
_computing_cell_refinement       'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 43.144a 64-bit (release 23-01-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-ac6-018 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-018 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_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_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.961
_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     70.00 101.00   0.50   19.00    --   20.00  54.00-147.89   62
  2  \w    -72.00  67.00   0.50   19.00    --   20.00  54.00  14.82  278
  3  \w     75.00 109.00   0.50   19.00    --   20.00  54.00  14.82   68
  4  \w    -74.00 -36.00   0.50   19.00    --   20.00  54.00 -35.36   76
  5  \w      3.00  30.00   0.50   19.00    --   20.00  54.00 -35.36   54
  6  \w     31.00 110.00   0.50   19.00    --   20.00  54.00 -35.36  158
  7  \w    -66.00 -41.00   0.50   19.00    --   20.00  54.00 -29.26   50
  8  \w    -33.00   2.00   0.50   19.00    --   20.00  54.00 -29.26   70
  9  \w     85.00 110.00   0.50   19.00    --   20.00  54.00 -29.26   50
 10  \w    -71.00 106.00   0.50   19.00    --   20.00  54.00 150.00  354
 11  \w    -71.00 -41.00   0.50   19.00    --   20.00  54.00 120.00   60
 12  \w    -26.00  29.00   0.50   19.00    --   20.00  54.00 120.00  110
 13  \w     47.00 109.00   0.50   19.00    --   20.00  54.00 120.00  124
 14  \w    -55.00 -22.00   0.50   19.00    --   20.00  54.00-120.00   66
 15  \w    -10.00 110.00   0.50   19.00    --   20.00  54.00-120.00  240
 16  \w    -64.00 -23.00   0.50   19.00    --   20.00  54.00-180.00   82
 17  \w     -4.00  38.00   0.50   19.00    --   20.00  54.00-180.00   84
 18  \w     67.00 107.00   0.50   19.00    --   20.00  54.00-180.00   80
 19  \w    -70.00 -44.00   0.50   19.00    --   20.00  54.00 -60.00   52
 20  \w    -24.00 110.00   0.50   19.00    --   20.00  54.00 -60.00  268
 21  \w    -71.00 -43.00   0.50   19.00    --   20.00  54.00  90.00   56
 22  \w    -21.00 107.00   0.50   19.00    --   20.00  54.00  90.00  256
 23  \w    -67.00 -42.00   0.50   19.00    --   20.00  54.00  30.00   50
 24  \w      1.00 110.00   0.50   19.00    --   20.00  54.00  30.00  218
 25  \w    -59.00  42.00   0.50   19.00    --   20.00  54.00-147.89  202
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0145041000
_diffrn_orient_matrix_UB_12      -0.0305546000
_diffrn_orient_matrix_UB_13      0.0717294000
_diffrn_orient_matrix_UB_21      0.0157465000
_diffrn_orient_matrix_UB_22      0.0307288000
_diffrn_orient_matrix_UB_23      0.0711885000
_diffrn_orient_matrix_UB_31      -0.0627043000
_diffrn_orient_matrix_UB_32      0.0006489000
_diffrn_orient_matrix_UB_33      0.0088714000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            17874
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.625
_diffrn_reflns_theta_min         2.272
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.809
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95125
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.143a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Translucent
_exptl_crystal_density_diffrn    1.950
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         1945
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0384
_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^)+(0.0617P)^2^+0.5370P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1108
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1372
_reflns_number_total             1945
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02404h2.cif
_cod_data_source_block           bj-920
_cod_database_code               7719992
_shelx_shelxl_version_number     2019/1
_chemical_oxdiff_formula         KCNOH
_olex2_refinement_description
;
;
_shelx_res_checksum              67157
_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 1.120
_oxdiff_exptl_absorpt_empirical_full_min 0.922