#------------------------------------------------------------------------------
#$Date: 2025-08-19 12:01:59 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301802 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/46/2104621.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_2104621
loop_
_publ_author_name
'Freney, Evelyn J.'
'Garvie, Laurence A. J.'
'Groy, Thomas L.'
'Buseck, Peter R.'
_publ_section_title
;
 Growth and single-crystal refinement of phase-III potassium nitrate,
 KNO₃
;
_journal_coeditor_code           BP5023
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              659
_journal_page_last               663
_journal_paper_doi               10.1107/S0108768109041019
_journal_volume                  65
_journal_year                    2009
_chemical_formula_moiety         'K N O3'
_chemical_formula_sum            'K N O3'
_chemical_formula_weight         101.11
_space_group_IT_number           160
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'R 3 -2"'
_symmetry_space_group_name_H-M   'R 3 m :H'
_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                120.00
_cell_formula_units_Z            3
_cell_length_a                   5.4698(8)
_cell_length_b                   5.4698(8)
_cell_length_c                   8.992(3)
_cell_measurement_reflns_used    715
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.383
_cell_measurement_theta_min      4.864
_cell_volume                     232.99(9)
_computing_cell_refinement       'SAINT V6.45A'
_computing_data_collection       'SMART V5.632'
_computing_data_reduction        'SAINT V6.45A'
_computing_molecular_graphics    'SHELXTL Version 6.14 (Sheldrick, 2003b)'
_computing_publication_material  'SHELXTL Version 6.14 (Sheldrick, 2003b)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            764
_diffrn_reflns_theta_full        27.38
_diffrn_reflns_theta_max         27.38
_diffrn_reflns_theta_min         4.86
_diffrn_standards_decay_%        0.00
_exptl_absorpt_coefficient_mu    1.503
_exptl_absorpt_correction_T_max  0.9663
_exptl_absorpt_correction_T_min  0.8582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Version 2.10 (Sheldrick, 2003a)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.162
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             150
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.128
_refine_diff_density_min         -0.159
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(8)
_refine_ls_extinction_coef       0.157(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.226
_refine_ls_matrix_type           full
_refine_ls_number_parameters     13
_refine_ls_number_reflns         157
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.226
_refine_ls_R_factor_all          0.0224
_refine_ls_R_factor_gt           0.0224
_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)+(0.0348P)²+0.0102P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0544
_refine_ls_wR_factor_ref         0.0544
_reflns_number_gt                157
_reflns_number_total             157
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            bp5023.cif
_cod_data_source_block           rt
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        232.99(8)
_cod_original_sg_symbol_H-M      R3m
_cod_database_code               2104621
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
K K1 0.0000 0.0000 0.5000 0.0357(4) Uani d S 1 . .
N N1 0.6667 0.3333 0.3950(4) 0.0312(8) Uani d S 1 . .
O O1 0.5352(2) 0.0705(4) 0.3961(2) 0.0467(6) Uani d S 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
K1 0.0298(4) 0.0298(4) 0.0475(5) 0.01488(19) 0.000 0.000
N1 0.0296(12) 0.0296(12) 0.0345(13) 0.0148(6) 0.000 0.000
O1 0.0403(10) 0.0267(9) 0.0685(13) 0.0133(5) 0.0002(4) 0.0003(8)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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
_geom_angle_publ_flag
O1 K1 O1 9 7_455 72.14(7) ?
O1 K1 O1 9 1_455 145.89(7) ?
O1 K1 O1 7_455 1_455 99.06(4) ?
O1 K1 O1 8_445 1_455 73.80(2) ?
O1 K1 O1 1_455 2 43.52(8) ?
O1 K1 O1 1_455 . 140.13(8) ?
O1 K1 O1 2 . 110.20(4) ?
O1 K1 O1 1_455 3 69.42(8) ?
O1 K1 O1 2 3 110.21(4) ?
O1 K1 O1 9 2_545 73.798(19) ?
O1 K1 N1 9 1_445 83.37(5) ?
O1 K1 N1 7_455 1_445 149.48(8) ?
O1 K1 N1 1_455 1_445 91.03(4) ?
O1 K1 N1 2 1_445 129.28(6) ?
O1 K1 N1 3 1_445 22.03(4) ?
O1 K1 N1 2_545 1_445 22.04(4) ?
O1 K1 N1 7_455 1_455 83.36(5) ?
N1 K1 N1 1_445 1_455 112.14(5) ?
O1 K1 K1 9 13_444 138.713(16) ?
O1 K1 K1 7_455 13_444 138.712(15) ?
O1 K1 K1 8_445 13_444 90.67(5) ?
O1 K1 K1 1_455 13_444 39.65(4) ?
O1 K1 K1 2 13_444 72.29(4) ?
O1 K1 K1 . 13_444 114.27(4) ?
N1 K1 K1 1_445 13_444 56.99(4) ?
N1 K1 K1 1_455 13_444 57.00(4) ?
O1 N1 O1 3_665 . 119.993(6) ?
O1 N1 O1 3_665 2_655 119.994(6) ?
O1 N1 O1 . 2_655 119.992(6) ?
O1 N1 K1 3_665 1_655 162.9(2) ?
O1 N1 K1 . 1_655 61.22(5) ?
K1 N1 K1 1_655 1_665 112.14(5) ?
N1 O1 K1 . 13_544 132.4(2) ?
N1 O1 K1 . . 96.74(7) ?
K1 O1 K1 13_544 . 99.06(4) ?
K1 O1 K1 . 1_655 140.13(8) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
K1 O1 9 2.813(2) ?
K1 O1 7_455 2.814(2) ?
K1 O1 1_455 2.9092(9) ?
K1 N1 1_445 3.2962(11) ?
K1 K1 13_444 4.3540(7) ?
N1 O1 3_665 1.245(2) ?
O1 K1 1_655 2.9092(8) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139063997
