#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:13:35 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180833 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/64/2016416.hkl $ #------------------------------------------------------------------------------ # # 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_2016416_Fobs loop_ _publ_author_name 'Klap\"otke, Thomas M.' 'Krumm, Burkhard' 'Scherr, Matthias' _publ_section_title ; Oxygen versus nitrogen interactions in lithium dinitramidate dihydrate and pyridinium dinitramidate ; _journal_coeditor_code SQ3109 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m17 _journal_page_last m19 _journal_volume 64 _journal_year 2008 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 114.351 _cell_angle_gamma 90.000 _cell_length_a 12.5740 _cell_length_b 7.6790 _cell_length_c 6.3210 _exptl_crystal_F_000 304.00 _reflns_d_resolution_high 0.7964 _cod_data_source_file sq3109Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' c2_c in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 180.09 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 4 0 0 9186.72 8658.04 48.56 o 6 0 0 364.68 327.83 14.57 o 8 0 0 187.85 183.33 15.71 o 10 0 0 2057.33 2091.35 63.11 o 12 0 0 350.27 294.95 36.71 o 14 0 0 222.54 299.45 51.20 o 3 1 0 617.53 663.49 8.23 o 5 1 0 1018.00 1118.27 13.26 o 7 1 0 6.58 -0.58 3.38 o 9 1 0 97.46 84.92 9.50 o 11 1 0 279.79 271.75 24.79 o 13 1 0 9.95 25.73 27.89 o 0 2 0 5887.80 6049.61 51.84 o 2 2 0 4.08 0.33 2.12 o 4 2 0 142.53 150.87 5.66 o 6 2 0 1172.59 1193.52 15.16 o 8 2 0 98.15 86.79 9.41 o 10 2 0 80.83 64.68 13.48 o 12 2 0 183.70 159.29 24.41 o 14 2 0 1.59 4.00 15.57 o 1 3 0 724.70 731.49 28.17 o 3 3 0 158.28 154.32 7.69 o 5 3 0 604.67 620.10 11.34 o 7 3 0 13.79 7.64 6.85 o 9 3 0 31.35 40.97 12.34 o 11 3 0 142.73 131.69 22.63 o 13 3 0 6.11 6.60 21.02 o 0 4 0 1061.62 1160.14 34.13 o 2 4 0 7.54 4.08 7.88 o 4 4 0 1.65 7.08 9.63 o 6 4 0 203.42 208.74 9.99 o 8 4 0 11.56 8.22 9.88 o 10 4 0 37.73 17.70 19.57 o 12 4 0 25.80 11.10 25.71 o 1 5 0 1621.21 1807.73 34.03 o 3 5 0 173.66 145.86 13.28 o 5 5 0 138.99 122.73 12.79 o 7 5 0 3.49 8.74 11.56 o 9 5 0 195.86 189.62 18.05 o 11 5 0 137.73 108.28 21.41 o 0 6 0 1204.24 1285.40 45.72 o 2 6 0 182.43 181.59 15.48 o 4 6 0 705.62 697.48 28.66 o 6 6 0 494.56 498.81 24.52 o 8 6 0 78.03 72.13 20.11 o 10 6 0 152.44 170.08 26.37 o 1 7 0 65.74 59.43 16.15 o 3 7 0 67.27 48.07 17.85 o 5 7 0 280.57 273.70 22.86 o 7 7 0 21.02 22.34 19.26 o 9 7 0 9.71 21.20 28.46 o 0 8 0 179.49 177.74 28.66 o 2 8 0 14.61 14.33 18.77 o 4 8 0 39.15 38.31 24.19 o 6 8 0 5.36 3.31 7.93 o 8 8 0 2.54 3.42 18.69 o 1 9 0 2.63 7.43 25.45 o 3 9 0 6.48 8.19 25.39 o 5 9 0 0.18 -4.91 17.49 o -15 1 1 12.31 28.32 44.81 o -13 1 1 0.63 -5.47 19.63 o -11 1 1 51.74 51.33 18.10 o -9 1 1 177.23 180.62 15.87 o -7 1 1 261.89 280.16 9.43 o -5 1 1 1277.78 1222.27 15.33 o -3 1 1 225.02 217.11 4.92 o -1 1 1 1150.26 1142.87 17.73 o 1 1 1 227.71 231.47 6.24 o 3 1 1 127.78 126.65 5.51 o 5 1 1 717.32 716.83 11.83 o 7 1 1 0.14 1.68 2.09 o 9 1 1 149.26 160.00 12.93 o 11 1 1 2.13 3.35 13.98 o 13 1 1 8.28 13.05 48.00 o -14 2 1 82.05 92.47 32.44 o -12 2 1 34.01 44.37 19.55 o -10 2 1 409.85 466.06 22.65 o -8 2 1 309.43 295.06 11.75 o -6 2 1 3041.03 3070.73 30.06 o -4 2 1 4659.62 4858.89 25.79 o -2 2 1 16.89 13.91 3.41 o 0 2 1 3321.28 3293.88 29.41 o 2 2 1 1288.93 1297.04 16.80 o 4 2 1 2226.39 2298.05 19.35 o 6 2 1 2343.51 2503.92 23.60 o 8 2 1 35.56 37.17 9.50 o 10 2 1 194.93 213.87 15.55 o 12 2 1 0.62 -6.46 16.20 o -13 3 1 63.39 76.55 26.99 o -11 3 1 52.52 38.00 20.89 o -9 3 1 105.44 100.82 11.49 o -7 3 1 265.22 282.16 9.03 o -5 3 1 244.92 231.51 8.05 o -3 3 1 2958.59 3083.93 19.83 o -1 3 1 1488.50 1690.32 19.39 o 1 3 1 2486.78 2661.86 21.72 o 3 3 1 358.31 361.01 10.89 o 5 3 1 69.02 59.76 7.08 o 7 3 1 11.03 8.81 9.04 o 9 3 1 8.39 10.72 9.90 o 11 3 1 90.06 90.02 22.18 o -12 4 1 52.28 35.50 22.84 o -10 4 1 21.76 2.64 12.42 o -8 4 1 12.94 9.54 9.01 o -6 4 1 1352.08 1388.39 20.26 o -4 4 1 410.98 379.43 14.75 o -2 4 1 22.91 18.57 4.81 o 0 4 1 139.60 124.65 7.52 o 2 4 1 293.62 288.50 9.43 o 4 4 1 292.28 287.81 8.57 o 6 4 1 1137.07 1173.87 19.08 o 8 4 1 0.01 -0.55 8.96 o 10 4 1 10.18 3.28 6.27 o 12 4 1 0.79 8.76 44.52 o -11 5 1 2.01 0.52 7.05 o -9 5 1 237.23 228.63 15.68 o -7 5 1 299.56 309.41 13.71 o -5 5 1 1235.24 1255.57 33.00 o -3 5 1 182.75 168.18 13.41 o -1 5 1 60.55 62.85 8.14 o 1 5 1 55.89 53.05 6.57 o 3 5 1 10.77 6.94 8.99 o 5 5 1 1035.21 1059.02 20.45 o 7 5 1 42.05 35.33 13.76 o 9 5 1 142.74 133.65 18.01 o 11 5 1 1.62 5.55 17.37 o -10 6 1 42.17 37.64 25.34 o -8 6 1 12.61 3.65 37.27 o -6 6 1 1152.39 1176.61 30.76 o -4 6 1 250.01 245.75 16.55 o -2 6 1 61.09 54.37 14.68 o 0 6 1 3.31 0.48 4.42 o 2 6 1 31.15 24.34 13.54 o 4 6 1 448.58 420.02 16.84 o 6 6 1 578.08 552.09 17.37 o 8 6 1 54.94 37.68 25.45 o 10 6 1 8.88 5.52 40.26 o -9 7 1 60.14 59.19 28.22 o -7 7 1 39.17 36.23 18.55 o -5 7 1 346.18 323.77 20.17 o -3 7 1 0.21 0.08 2.41 o -1 7 1 80.29 53.45 18.90 o 1 7 1 0.11 -1.59 15.51 o 3 7 1 36.94 28.25 19.90 o 5 7 1 348.17 342.98 22.08 o 7 7 1 52.43 52.10 20.77 o -8 8 1 58.54 40.31 31.87 o -6 8 1 0.75 0.31 27.94 o -4 8 1 332.90 349.82 23.24 o -2 8 1 3.70 0.46 18.47 o 0 8 1 1160.15 1198.04 38.69 o 2 8 1 44.50 35.59 22.65 o 4 8 1 91.35 101.26 24.31 o 6 8 1 9.93 11.07 24.02 o -5 9 1 146.99 131.95 29.33 o -3 9 1 14.78 2.40 8.54 o -1 9 1 61.90 55.49 26.91 o 1 9 1 2.30 4.71 9.75 o 3 9 1 4.01 2.50 19.28 o -14 0 2 285.55 356.45 40.89 o -12 0 2 367.91 315.55 31.23 o -10 0 2 1786.20 1799.30 56.03 o -8 0 2 855.04 878.72 35.42 o -6 0 2 9.70 11.69 4.13 o -4 0 2 9741.71 8907.94 67.62 o -2 0 2 348.82 349.04 10.30 o 0 0 2 32433.12 32199.31 575.08 o 2 0 2 1146.90 1093.66 17.27 o 4 0 2 945.29 935.95 21.44 o 6 0 2 250.81 260.56 17.48 o 8 0 2 0.14 -0.22 2.53 o 10 0 2 783.27 946.84 59.89 o 12 0 2 147.75 165.66 34.69 o -15 1 2 39.37 48.31 32.85 o -13 1 2 130.22 103.17 25.78 o -11 1 2 675.38 638.71 27.52 o -9 1 2 316.13 296.38 13.63 o -7 1 2 72.86 64.15 6.42 o -5 1 2 75.28 83.54 9.05 o -3 1 2 11.97 10.04 4.46 o -1 1 2 6393.64 6278.58 35.20 o 1 1 2 66.04 61.96 3.76 o 3 1 2 1322.41 1295.48 14.52 o 5 1 2 268.14 264.96 10.89 o 7 1 2 30.27 40.85 11.05 o 9 1 2 17.81 23.86 15.25 o 11 1 2 115.76 126.32 20.90 o -14 2 2 0.03 -1.99 35.48 o -12 2 2 242.80 224.62 21.82 o -10 2 2 4.44 0.39 4.33 o -8 2 2 13.78 17.73 10.30 o -6 2 2 2231.20 2228.08 18.41 o -4 2 2 4.90 1.69 3.54 o -2 2 2 11.47 8.67 5.26 o 0 2 2 2072.88 2010.81 22.71 o 2 2 2 0.04 3.66 5.00 o 4 2 2 341.63 339.10 9.84 o 6 2 2 218.08 220.91 10.16 o 8 2 2 87.38 96.65 13.77 o 10 2 2 69.24 58.41 19.18 o -13 3 2 23.11 17.90 24.29 o -11 3 2 124.99 95.07 18.48 o -9 3 2 85.24 87.69 12.06 o -7 3 2 168.52 171.91 7.98 o -5 3 2 427.81 438.08 10.83 o -3 3 2 206.22 220.75 9.29 o -1 3 2 635.03 603.92 24.95 o 1 3 2 129.16 124.07 8.35 o 3 3 2 9.49 5.99 5.50 o 5 3 2 332.84 329.61 12.22 o 7 3 2 3.32 1.06 9.00 o 9 3 2 2.11 0.11 13.76 o 11 3 2 72.58 63.64 37.00 o -14 4 2 5.00 11.01 26.95 o -12 4 2 145.47 141.51 31.23 o -10 4 2 63.96 34.57 14.33 o -8 4 2 65.52 70.89 9.44 o -6 4 2 29.39 26.26 7.18 o -4 4 2 2.12 2.72 4.67 o -2 4 2 321.83 322.67 11.75 o 0 4 2 894.61 907.82 17.59 o 2 4 2 190.57 168.30 10.73 o 4 4 2 9.91 15.72 8.25 o 6 4 2 91.16 89.44 11.67 o 8 4 2 6.51 9.30 14.59 o 10 4 2 41.20 37.33 27.64 o -13 5 2 51.15 45.67 33.45 o -11 5 2 67.68 42.99 20.26 o -9 5 2 242.69 245.86 16.51 o -7 5 2 232.92 241.37 13.16 o -5 5 2 42.66 46.06 12.83 o -3 5 2 508.18 516.73 23.39 o -1 5 2 444.26 483.08 15.43 o 1 5 2 841.85 854.29 16.11 o 3 5 2 13.86 15.56 13.66 o 5 5 2 6.94 9.01 9.20 o 7 5 2 24.38 18.35 18.80 o 9 5 2 27.99 16.91 23.10 o -12 6 2 2.03 -6.12 37.67 o -10 6 2 127.46 136.40 21.63 o -8 6 2 191.75 179.82 27.05 o -6 6 2 221.58 204.38 16.50 o -4 6 2 583.56 563.72 23.24 o -2 6 2 0.00 0.48 2.50 o 0 6 2 506.71 499.81 17.01 o 2 6 2 275.63 269.43 14.84 o 4 6 2 200.14 176.98 14.10 o 6 6 2 269.26 266.81 15.47 o 8 6 2 1.45 -6.87 12.95 o -9 7 2 7.90 3.81 22.20 o -7 7 2 146.86 168.26 17.16 o -5 7 2 410.17 386.52 22.70 o -3 7 2 0.16 -8.71 23.07 o -1 7 2 227.22 188.64 18.05 o 1 7 2 23.86 16.96 18.17 o 3 7 2 187.39 181.62 17.83 o 5 7 2 186.71 172.44 17.86 o 7 7 2 0.57 -0.74 11.84 o -8 8 2 4.10 5.17 25.40 o -6 8 2 4.74 7.73 34.78 o -4 8 2 30.95 26.41 23.35 o -2 8 2 15.37 12.86 24.84 o 0 8 2 116.99 117.55 23.38 o 2 8 2 4.69 0.55 20.97 o 4 8 2 26.57 13.62 38.64 o -5 9 2 0.82 0.03 5.76 o -3 9 2 12.65 16.48 24.33 o -1 9 2 0.20 0.32 8.85 o 1 9 2 1.74 0.55 3.86 o -15 1 3 37.51 66.94 34.01 o -13 1 3 0.00 17.59 20.60 o -11 1 3 214.86 249.16 18.63 o -9 1 3 214.81 187.67 10.61 o -7 1 3 669.33 662.52 41.38 o -5 1 3 1267.73 1167.88 27.69 o -3 1 3 241.91 218.30 10.93 o -1 1 3 1086.45 1140.82 37.83 o 1 1 3 122.46 117.93 13.64 o 3 1 3 250.54 232.03 10.48 o 5 1 3 341.51 333.51 12.76 o 7 1 3 8.96 16.91 18.22 o 9 1 3 79.62 90.00 27.02 o -14 2 3 63.12 93.09 23.79 o -12 2 3 115.03 110.81 20.71 o -10 2 3 170.64 160.45 17.56 o -8 2 3 194.15 171.57 10.92 o -6 2 3 806.12 823.26 21.97 o -4 2 3 1091.21 1112.26 21.24 o -2 2 3 208.99 191.61 13.28 o 0 2 3 234.32 225.57 9.34 o 2 2 3 510.42 522.56 11.34 o 4 2 3 259.44 239.26 11.08 o 6 2 3 448.72 489.50 30.75 o 8 2 3 0.47 0.88 13.43 o 10 2 3 24.59 18.07 23.02 o -15 3 3 13.21 19.86 31.10 o -13 3 3 74.72 96.70 28.15 o -11 3 3 7.40 20.66 27.00 o -9 3 3 35.97 27.76 11.33 o -7 3 3 884.20 904.36 15.91 o -5 3 3 0.08 -1.81 8.42 o -3 3 3 1614.60 1634.68 28.33 o -1 3 3 28.80 21.59 9.42 o 1 3 3 311.58 282.26 9.80 o 3 3 3 21.51 26.24 8.41 o 5 3 3 44.06 48.29 11.78 o 7 3 3 25.33 31.07 15.80 o 9 3 3 7.51 16.10 25.50 o -14 4 3 0.59 0.12 13.79 o -12 4 3 128.69 141.32 27.85 o -10 4 3 0.92 5.62 18.47 o -8 4 3 0.08 -2.09 6.15 o -6 4 3 439.66 445.48 16.60 o -4 4 3 25.90 13.34 10.94 o -2 4 3 234.45 215.25 14.91 o 0 4 3 177.03 172.17 12.11 o 2 4 3 212.47 196.99 10.42 o 4 4 3 62.52 46.28 11.70 o 6 4 3 281.68 291.34 21.95 o 8 4 3 1.03 0.11 25.63 o -13 5 3 6.36 -3.68 22.87 o -11 5 3 34.89 46.18 19.75 o -9 5 3 220.26 254.76 16.60 o -7 5 3 544.67 552.77 18.02 o -5 5 3 777.71 787.15 19.01 o -3 5 3 128.63 130.05 11.52 o -1 5 3 53.49 57.27 12.26 o 1 5 3 65.79 51.56 12.96 o 3 5 3 26.11 26.19 13.48 o 5 5 3 528.74 560.80 27.09 o 7 5 3 1.24 0.36 4.99 o -12 6 3 20.95 12.88 54.09 o -10 6 3 109.24 87.43 25.08 o -8 6 3 2.82 2.42 14.90 o -6 6 3 1099.99 1231.99 42.83 o -4 6 3 78.76 66.86 17.97 o -2 6 3 37.91 38.55 14.43 o 0 6 3 4.87 9.44 15.93 o 2 6 3 10.34 13.31 12.43 o 4 6 3 355.85 361.96 24.01 o 6 6 3 183.75 185.59 27.88 o -9 7 3 31.90 22.36 27.21 o -7 7 3 22.35 11.04 16.81 o -5 7 3 63.86 56.81 23.01 o -3 7 3 2.81 0.67 44.22 o -1 7 3 209.32 145.29 21.17 o 1 7 3 0.23 6.79 11.49 o 3 7 3 29.42 27.57 18.72 o 5 7 3 111.07 113.71 23.04 o -8 8 3 90.81 80.72 29.60 o -6 8 3 47.19 40.07 28.42 o -4 8 3 194.17 186.54 25.49 o -2 8 3 0.10 -1.99 6.95 o 0 8 3 369.19 379.19 27.43 o 2 8 3 24.98 23.35 28.49 o -14 0 4 77.17 86.62 38.64 o -12 0 4 311.62 307.18 32.52 o -10 0 4 392.31 396.70 31.56 o -8 0 4 356.44 345.18 25.44 o -6 0 4 108.51 102.39 14.17 o -4 0 4 1579.68 1517.94 24.06 o -2 0 4 211.93 171.79 18.68 o 0 0 4 3236.00 3412.81 72.45 o 2 0 4 51.44 68.26 23.51 o 4 0 4 17.41 17.71 38.64 o 6 0 4 28.52 19.64 33.49 o 8 0 4 0.14 8.69 29.95 o -15 1 4 109.79 136.70 31.72 o -13 1 4 175.82 135.75 24.42 o -11 1 4 695.31 689.87 54.42 o -9 1 4 50.59 40.72 14.67 o -7 1 4 40.16 42.61 12.33 o -5 1 4 221.35 206.61 11.05 o -3 1 4 10.41 7.06 4.75 o -1 1 4 2878.53 3071.69 46.78 o 1 1 4 37.18 31.42 16.36 o 3 1 4 326.50 327.42 23.79 o 5 1 4 3.49 -1.43 18.02 o 7 1 4 2.23 -4.45 17.55 o 9 1 4 61.57 65.12 33.43 o -14 2 4 15.96 29.85 26.99 o -12 2 4 201.65 173.94 23.22 o -10 2 4 33.45 34.28 17.08 o -8 2 4 0.04 -4.40 12.23 o -6 2 4 1041.71 1075.47 20.61 o -4 2 4 2.58 0.90 3.07 o -2 2 4 15.70 0.91 17.23 o 0 2 4 195.33 198.27 18.55 o 2 2 4 4.90 4.35 12.53 o 4 2 4 146.22 153.83 21.37 o 6 2 4 28.17 34.61 25.76 o 8 2 4 16.47 36.82 30.80 o -13 3 4 51.38 41.90 26.69 o -11 3 4 47.94 30.56 19.87 o -9 3 4 75.72 76.90 13.06 o -7 3 4 182.42 185.98 12.45 o -5 3 4 113.39 100.93 8.71 o -3 3 4 28.73 19.51 10.09 o -1 3 4 210.97 183.50 12.91 o 1 3 4 2.34 4.44 12.41 o 3 3 4 0.79 0.53 11.68 o 5 3 4 90.66 100.84 26.08 o 7 3 4 2.99 4.64 26.95 o -14 4 4 13.55 23.39 30.95 o -12 4 4 177.15 177.18 27.91 o -10 4 4 91.67 76.06 16.08 o -8 4 4 6.56 7.42 9.11 o -6 4 4 4.91 11.47 9.51 o -4 4 4 59.82 52.81 15.25 o -2 4 4 278.15 283.73 15.17 o 0 4 4 399.09 403.80 35.22 o 2 4 4 43.68 40.41 15.74 o 4 4 4 7.03 12.05 23.03 o 6 4 4 5.47 11.08 26.86 o -13 5 4 17.38 26.01 44.78 o -11 5 4 4.59 -1.84 4.40 o -9 5 4 40.94 36.39 17.54 o -7 5 4 243.23 232.08 15.86 o -5 5 4 10.34 8.06 14.54 o -3 5 4 116.76 109.84 14.47 o -1 5 4 24.53 17.18 14.61 o 1 5 4 64.07 53.58 18.05 o 3 5 4 32.73 24.68 22.51 o 5 5 4 13.74 19.00 28.00 o -10 6 4 23.07 26.60 23.93 o -8 6 4 50.51 42.29 22.97 o -6 6 4 47.19 35.19 19.58 o -4 6 4 92.69 75.35 20.26 o -2 6 4 6.83 2.66 7.77 o 0 6 4 48.61 39.84 21.31 o 2 6 4 46.74 46.43 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