#------------------------------------------------------------------------------
#$Date: 2025-08-19 13:01:59 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301802 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/05/2100597.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2100597
loop_
_publ_author_name
'G. S. Nichol'
'W. Clegg'
'M. J. Gutmann'
'D. M. Tooke'
_publ_section_title
;
 Stoichiometry-dependent structures: an X-ray and neutron
 single-crystal diffraction study of the effect of reaction
 stoichiometry on the crystalline products formed in the
 potassium--cyanurate system
;
_journal_coeditor_code           BS5033
_journal_date_accepted           2006-06-29
_journal_date_recd_electronic    2006-03-31
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              798
_journal_page_last               807
_journal_paper_category          FA
_journal_paper_doi               10.1107/S0108768106025171
_journal_volume                  62
_journal_year                    2006
_chemical_formula_moiety         'C3 H K2 N3 O3'
_chemical_formula_sum            'C3 H K2 N3 O3'
_chemical_formula_weight         205.27
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.062(4)
_cell_length_b                   6.620(2)
_cell_length_c                   6.817(2)
_cell_measurement_reflns_used    1837
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.2
_cell_measurement_theta_min      2.98
_cell_volume                     589.5(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART 1K CCD diffractometer'
_diffrn_measurement_method       'thin-slice ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0182
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2536
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         3.12
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.555
_exptl_absorpt_correction_T_max  0.767
_exptl_absorpt_correction_T_min  0.716
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Sheldrick, 2003'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.313
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.478
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     38
_refine_ls_number_reflns         412
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0243
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0329P)²+0.7482P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0617
_refine_ls_wR_factor_ref         0.0639
_reflns_number_gt                370
_reflns_number_total             412
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bs5033.cif
_cod_data_source_block           2
_cod_original_cell_volume        589.4(3)
_cod_original_sg_symbol_H-M      Cmcm
_cod_database_code               2100597
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-x+1/2, y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
K K 0.32199(3) 0.5000 0.5000 0.01181(19) Uani d S 1
O O1 0.17320(10) 0.6499(2) 0.2500 0.0110(3) Uani d S 1
N N1 0.0000 0.6430(4) 0.2500 0.0103(5) Uani d S 1
N N2 0.09318(13) 0.3413(2) 0.2500 0.0094(4) Uani d S 1
O O2 0.0000 0.0552(3) 0.2500 0.0150(5) Uani d S 1
C C1 0.09272(15) 0.5441(3) 0.2500 0.0076(4) Uani d S 1
C C2 0.0000 0.2483(4) 0.2500 0.0104(6) Uani d S 1
H H1N 0.0000 0.766(8) 0.2500 0.032(12) Uiso d S 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O1 K O1 . 11_566 90.83(5)
O1 K O1 11_566 13_566 86.53(3)
O1 K O1 . 13_566 95.23(3)
O1 K O1 11_566 7_545 95.23(3)
O1 K O1 . 7_545 86.53(3)
O1 K O1 13_566 7_545 177.50(6)
O1 K N2 11_566 7 150.17(5)
O1 K N2 . 7 69.17(4)
O1 K N2 13_566 7 74.06(4)
O1 K N2 7_545 7 104.99(4)
O1 K N2 11_566 13_556 69.17(4)
O1 K N2 . 13_556 150.17(5)
O1 K N2 13_566 13_556 104.99(4)
O1 K N2 7_545 13_556 74.06(4)
O1 K O2 11_566 5 165.40(5)
O1 K O2 . 5 98.95(3)
O1 K O2 13_566 5 103.21(5)
O1 K O2 7_545 5 74.73(4)
O1 K O2 11_566 13_556 98.95(3)
O1 K O2 . 13_556 165.40(5)
O1 K O2 13_566 13_556 74.73(4)
O1 K O2 7_545 13_556 103.21(5)
N2 K N2 7 13_556 137.23(7)
N2 K O2 7 5 44.43(5)
N2 K O2 7 13_556 97.51(5)
N2 K O2 13_556 5 97.51(5)
N2 K O2 13_556 13_556 44.43(5)
K O1 K . 10_556 75.97(4)
K O1 K 10_556 13_566 129.63(5)
K O1 K . 13_566 84.77(3)
K O1 K 10_556 6_564 84.77(3)
K O1 K . 6_564 129.63(5)
K O1 K 13_566 6_564 72.64(4)
K O1 C1 . . 112.67(9)
K O1 C1 10_556 . 112.67(9)
K O1 C1 13_566 . 117.70(9)
K O1 C1 6_564 . 117.70(9)
C1 N1 C1 . 3 123.2(2)
C1 N1 H1N . . 118.39(12)
C1 N1 H1N 3 . 118.40(13)
K N2 K 6_554 13_556 68.21(4)
K N2 C1 6_554 . 138.16(8)
K N2 C1 13_556 . 138.16(8)
K N2 C2 6_554 . 89.42(11)
K N2 C2 13_556 . 89.42(11)
C1 N2 C2 . . 116.58(19)
K O2 K 14_446 13_556 165.54(9)
K O2 K 14_446 5_445 71.81(3)
K O2 K 13_556 5_445 106.29(3)
K O2 K 14_446 6_554 106.29(3)
K O2 K 13_556 6_554 71.81(3)
K O2 K 5_445 6_554 165.54(9)
K O2 C2 14_446 . 97.23(4)
K O2 C2 13_556 . 97.23(4)
K O2 C2 5_445 . 97.23(4)
K O2 C2 6_554 . 97.23(4)
O1 C1 N1 . . 117.93(18)
O1 C1 N2 . . 123.42(18)
N1 C1 N2 . . 118.65(19)
N2 C2 N2 . 3 126.3(3)
N2 C2 O2 . . 116.83(13)
N2 C2 O2 3 . 116.83(13)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
K O1 . 2.7688(13)
K O1 11_566 2.7688(13)
K O1 13_566 2.8773(14)
K O1 7_545 2.8774(14)
K N2 7 3.0390(15)
K N2 13_556 3.0390(15)
K O2 5 2.9058(8)
K O2 13_556 2.9058(8)
O1 K 10_556 2.7688(13)
O1 K 13_566 2.8773(14)
O1 K 6_564 2.8773(14)
O1 C1 . 1.263(2)
N1 C1 . 1.377(2)
N1 C1 3 1.377(2)
N1 H1N . 0.81(5)
N2 K 6_554 3.0390(15)
N2 K 13_556 3.0390(15)
N2 C1 . 1.343(3)
N2 C2 . 1.364(2)
O2 K 14_446 2.9059(8)
O2 K 13_556 2.9059(8)
O2 K 5_445 2.9059(8)
O2 K 6_554 2.9059(8)
O2 C2 . 1.278(4)
C2 N2 3 1.364(2)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N1 H1N O2 1_565 0.81(5) 1.91(6) 2.729(3) 180.0
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
O1 K O1 K 11_566 10_556 -140.32(5)
O1 K O1 K 13_566 10_556 133.09(4)
O1 K O1 K 7_545 10_556 -45.13(4)
O1 K O1 K 11_566 13_566 86.59(3)
O1 K O1 K 13_566 13_566 0.001(2)
O1 K O1 K 7_545 13_566 -178.22(4)
O1 K O1 K 11_566 6_564 148.88(7)
O1 K O1 K 13_566 6_564 62.29(5)
O1 K O1 K 7_545 6_564 -115.93(7)
O1 K O1 C1 11_566 . -31.29(7)
O1 K O1 C1 13_566 . -117.88(9)
O1 K O1 C1 7_545 . 63.90(7)
N2 K O1 K 7 10_556 62.35(3)
N2 K O1 K 13_556 10_556 -93.92(6)
N2 K O1 K 7 13_566 -70.74(4)
N2 K O1 K 13_556 13_566 132.99(6)
N2 K O1 K 7 6_564 -8.45(4)
N2 K O1 K 13_556 6_564 -164.72(5)
N2 K O1 C1 7 . 171.38(9)
N2 K O1 C1 13_556 . 15.11(11)
O2 K O1 K 5 10_556 28.80(5)
O2 K O1 K 13_556 10_556 87.36(10)
O2 K O1 K 5 13_566 -104.28(5)
O2 K O1 K 13_556 13_566 -45.73(10)
O2 K O1 K 5 6_564 -41.99(6)
O2 K O1 K 13_556 6_564 16.56(12)
O2 K O1 C1 5 . 137.84(9)
O2 K O1 C1 13_556 . -163.61(9)
K O1 C1 N1 . . 138.16(5)
K O1 C1 N1 10_556 . -138.16(5)
K O1 C1 N1 13_566 . 41.98(5)
K O1 C1 N1 6_564 . -41.98(5)
K O1 C1 N2 . . -41.84(5)
K O1 C1 N2 10_556 . 41.84(5)
K O1 C1 N2 13_566 . -138.02(5)
K O1 C1 N2 6_564 . 138.02(5)
K N2 C1 O1 6_554 . -57.21(14)
K N2 C1 O1 13_556 . 57.21(14)
K N2 C1 N1 6_554 . 122.79(14)
K N2 C1 N1 13_556 . -122.79(14)
C2 N2 C1 O1 . . 180.0
C2 N2 C1 N1 . . 0.0
C1 N1 C1 O1 3 . 180.0
C1 N1 C1 N2 3 . 0.0
K O2 C2 N2 14_446 3 36.238(13)
K O2 C2 N2 13_556 3 -143.762(14)
K O2 C2 N2 5_445 3 -36.238(13)
K O2 C2 N2 6_554 3 143.762(14)
K O2 C2 N2 14_446 . -143.762(14)
K O2 C2 N2 13_556 . 36.238(13)
K O2 C2 N2 5_445 . 143.762(14)
K O2 C2 N2 6_554 . -36.238(13)
K N2 C2 N2 6_554 3 -145.89(2)
K N2 C2 N2 13_556 3 145.89(2)
K N2 C2 O2 6_554 . 34.11(2)
K N2 C2 O2 13_556 . -34.11(2)
C1 N2 C2 N2 . 3 0.0
C1 N2 C2 O2 . . 180.0
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139063092
