#------------------------------------------------------------------------------ #$Date: 2013-12-28 15:58:47 +0200 (Sat, 28 Dec 2013) $ #$Revision: 91933 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/10/46/2104622.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_2104622 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, KNO~3~ ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 659 _journal_page_last 663 _journal_volume 65 _journal_year 2009 _chemical_formula_moiety 'K N O3' _chemical_formula_sum 'K N O3' _chemical_formula_weight 101.11 _chemical_name_systematic ; ? ; _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 5.4325(2) _cell_length_b 5.4325(2) _cell_length_c 8.8255(7) _cell_measurement_reflns_used 750 _cell_measurement_temperature 123(2) _cell_measurement_theta_max 27.466 _cell_measurement_theta_min 4.909 _cell_volume 225.56(2) _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 123(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 '\w 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 0.0137 _diffrn_reflns_av_sigmaI/netI 0.0105 _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 755 _diffrn_reflns_theta_full 27.47 _diffrn_reflns_theta_max 27.47 _diffrn_reflns_theta_min 4.91 _diffrn_standards_decay_% 0.00 _exptl_absorpt_coefficient_mu 1.552 _exptl_absorpt_correction_T_max 0.9652 _exptl_absorpt_correction_T_min 0.8540 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS Version 2.10 (Sheldrick, 2003a)' _exptl_crystal_colour Colorless _exptl_crystal_density_diffrn 2.233 _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 0.181 _refine_diff_density_min -0.186 _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.05(7) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.137 _refine_ls_matrix_type full _refine_ls_number_parameters 12 _refine_ls_number_reflns 155 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.137 _refine_ls_R_factor_all 0.0167 _refine_ls_R_factor_gt 0.0167 _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/[\s^2^(Fo^2^)+(0.0254P)^2^+0.2140P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0410 _refine_ls_wR_factor_ref 0.0410 _reflns_number_gt 155 _reflns_number_total 155 _reflns_threshold_expression >2sigma(I) _[local]_cod_data_source_file bp5023.cif _[local]_cod_data_source_block 123K _[local]_cod_cif_authors_sg_H-M R3m _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_database_code 2104622 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 0.0153(2) Uani d S 1 . . N N1 0.6667 0.3333 0.3975(3) 0.0133(6) Uani d S 1 . . O O1 0.53347(16) 0.0669(3) 0.39836(16) 0.0185(4) 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 0.0130(2) 0.0130(2) 0.0200(3) 0.00650(12) 0.000 0.000 N1 0.0128(9) 0.0128(9) 0.0142(11) 0.0064(4) 0.000 0.000 O1 0.0163(7) 0.0101(7) 0.0271(8) 0.0051(3) -0.0001(3) -0.0003(5) 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 71.84(5) ? O1 K1 O1 9 3 98.93(3) ? O1 K1 O1 7_455 3 145.09(5) ? O1 K1 O1 8_445 3 73.299(11) ? O1 K1 O1 3 2_545 44.32(6) ? O1 K1 O1 3 3_665 141.42(5) ? O1 K1 O1 2_545 3_665 110.75(3) ? O1 K1 O1 7_455 1_455 98.92(3) ? O1 K1 O1 8_445 1_455 73.298(11) ? O1 K1 O1 3 1_455 69.04(6) ? O1 K1 N1 9 1_445 83.01(4) ? O1 K1 N1 7_455 1_445 148.73(6) ? O1 K1 N1 3 1_445 22.43(3) ? O1 K1 N1 3_665 1_445 130.28(5) ? O1 K1 N1 1_455 1_445 91.08(3) ? N1 K1 N1 1_445 1_455 112.63(5) ? O1 K1 K1 9 13_444 138.615(9) ? O1 K1 K1 7_455 13_444 138.614(9) ? O1 K1 K1 8_445 13_444 90.52(3) ? O1 K1 K1 3 13_444 39.69(3) ? O1 K1 K1 2_545 13_444 72.96(3) ? O1 K1 K1 3_665 13_444 115.02(3) ? N1 K1 K1 1_445 13_444 57.32(3) ? O1 N1 O1 2_655 . 119.996(4) ? O1 N1 K1 2_655 1_655 61.18(4) ? O1 N1 K1 3_665 1_655 163.6(2) ? K1 N1 K1 1_655 1_665 112.63(4) ? N1 O1 K1 . 13_544 132.30(16) ? N1 O1 K1 . . 96.39(6) ? K1 O1 K1 13_544 . 98.93(3) ? K1 O1 K1 . 1_655 141.42(5) ? 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 2.7799(14) ? K1 O1 3 2.8778(5) ? K1 N1 1_445 3.2643(9) ? K1 K1 13_444 4.30019(18) ? N1 O1 2_655 1.2533(15) ? O1 K1 13_544 2.7798(14) ? _journal_paper_doi 10.1107/S0108768109041019