#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:26:43 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181046 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/26/2212667.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_2212667_Fobs loop_ _publ_author_name 'Siero\'n, Les\/law' _publ_section_title ; Pyridazinium perchlorate ; _journal_coeditor_code PV2002 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1199 _journal_page_last o1200 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 94.888 _cell_angle_gamma 90.000 _cell_length_a 5.2760 _cell_length_b 8.6270 _cell_length_c 15.0058 _exptl_crystal_F_000 368.00 _reflns_d_resolution_high 0.7693 _cod_data_source_file pv2002Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title t010607 _shelx_refln_list_code 4 _shelx_f_calc_maximum 134.53 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 2 0 0 310.62 371.10 0.79 o 4 0 0 943.03 972.46 4.53 o 6 0 0 20.42 20.30 0.74 o 1 1 0 574.47 547.32 0.87 o 2 1 0 5175.45 5070.18 37.33 o 3 1 0 96.02 88.29 0.32 o 4 1 0 529.18 504.59 1.73 o 5 1 0 0.32 0.03 0.07 o 6 1 0 0.59 0.19 0.22 o 0 2 0 13926.80 14894.62 142.70 o 1 2 0 223.24 244.37 0.47 o 2 2 0 47.67 34.10 0.15 o 3 2 0 893.61 916.40 1.68 o 4 2 0 247.92 252.47 0.83 o 5 2 0 9.37 7.18 0.28 o 6 2 0 60.53 60.50 0.78 o 1 3 0 792.30 767.51 0.87 o 2 3 0 787.99 747.09 1.27 o 3 3 0 7.35 4.09 0.15 o 4 3 0 440.23 432.77 1.30 o 5 3 0 5.49 7.62 0.26 o 6 3 0 33.56 33.37 0.70 o 0 4 0 947.43 1094.79 4.42 o 1 4 0 934.34 936.94 1.12 o 2 4 0 378.46 365.92 1.02 o 3 4 0 74.61 82.05 0.39 o 4 4 0 73.20 66.90 0.46 o 5 4 0 12.99 11.60 0.29 o 6 4 0 80.57 79.32 0.95 o 1 5 0 31.14 31.25 0.25 o 2 5 0 118.68 125.24 0.50 o 3 5 0 3.25 3.21 0.16 o 4 5 0 398.25 400.76 1.22 o 5 5 0 32.98 35.69 0.48 o 6 5 0 36.56 33.04 1.51 o 0 6 0 53.85 47.82 1.78 o 1 6 0 264.69 263.99 0.73 o 2 6 0 16.81 15.57 0.26 o 3 6 0 12.64 11.38 0.23 o 4 6 0 160.49 151.72 1.05 o 5 6 0 0.30 0.52 0.33 o 1 7 0 21.65 28.13 0.56 o 2 7 0 9.07 6.54 0.21 o 3 7 0 17.62 19.58 0.35 o 4 7 0 89.35 83.97 0.78 o 5 7 0 45.31 41.26 0.84 o 0 8 0 329.05 376.37 2.41 o 1 8 0 68.48 71.78 0.65 o 2 8 0 1.54 1.25 0.26 o 3 8 0 79.88 81.83 0.80 o 4 8 0 32.44 31.82 0.55 o 1 9 0 34.65 43.18 0.63 o 2 9 0 125.62 133.82 0.96 o 3 9 0 0.25 0.00 0.14 o 4 9 0 1.18 0.70 0.30 o 0 10 0 23.30 21.60 0.64 o 1 10 0 74.50 80.33 1.01 o 2 10 0 0.30 0.22 0.30 o 3 10 0 194.04 197.39 1.49 o 1 11 0 69.64 76.95 1.04 o -5 0 1 99.58 90.66 0.72 o -3 0 1 81.32 108.71 0.54 o -1 0 1 406.69 495.27 2.00 o 1 0 1 1.06 1.17 0.10 o 3 0 1 2437.17 2497.23 9.27 o 5 0 1 443.06 445.82 3.99 o -6 1 1 32.08 34.50 0.62 o -5 1 1 67.42 65.12 0.49 o -4 1 1 26.78 20.66 0.24 o -3 1 1 828.34 821.14 2.17 o -2 1 1 972.94 962.03 1.97 o -1 1 1 317.43 331.61 0.57 o 0 1 1 21.80 23.39 0.18 o 1 1 1 14423.86 14396.44 286.12 o 2 1 1 101.27 99.89 0.28 o 3 1 1 17.93 26.78 0.20 o 4 1 1 96.42 97.97 0.45 o 5 1 1 363.21 378.01 1.30 o 6 1 1 1.01 1.18 0.42 o -6 2 1 18.09 18.33 0.52 o -5 2 1 3.21 2.38 0.22 o -4 2 1 47.16 49.26 0.36 o -3 2 1 8.07 3.30 0.28 o -2 2 1 165.34 151.97 0.58 o -1 2 1 1676.99 1597.98 3.66 o 0 2 1 390.71 367.13 1.04 o 1 2 1 402.04 414.28 0.97 o 2 2 1 989.87 907.21 1.43 o 3 2 1 2843.24 2943.57 7.82 o 4 2 1 234.41 216.48 0.86 o 5 2 1 215.76 213.30 1.10 o 6 2 1 1.54 1.19 0.34 o -6 3 1 47.67 51.81 0.58 o -5 3 1 238.38 238.19 1.06 o -4 3 1 116.21 105.56 0.69 o -3 3 1 62.78 48.31 0.24 o -2 3 1 1085.20 1075.70 2.25 o -1 3 1 1941.45 1936.51 2.93 o 0 3 1 175.72 162.81 0.44 o 1 3 1 124.20 140.42 0.66 o 2 3 1 559.99 579.72 0.92 o 3 3 1 233.42 234.77 0.76 o 4 3 1 102.06 106.72 0.58 o 5 3 1 6.30 8.25 0.29 o 6 3 1 1.09 1.62 0.42 o -6 4 1 20.70 19.91 0.70 o -5 4 1 37.21 33.46 0.38 o -4 4 1 69.71 77.46 0.49 o -3 4 1 549.80 525.77 1.21 o -2 4 1 27.43 27.80 0.20 o -1 4 1 232.57 238.19 0.85 o 0 4 1 11.15 7.87 0.20 o 1 4 1 969.94 957.80 2.05 o 2 4 1 503.40 498.70 0.76 o 3 4 1 623.64 606.69 1.44 o 4 4 1 0.31 0.00 0.12 o 5 4 1 66.12 67.62 0.63 o 6 4 1 19.43 24.31 0.68 o -6 5 1 13.34 11.81 1.51 o -5 5 1 151.84 146.71 1.43 o -4 5 1 1.62 1.76 0.25 o -3 5 1 646.43 609.14 1.27 o -2 5 1 64.48 74.05 1.22 o -1 5 1 552.75 556.57 1.23 o 0 5 1 332.18 357.30 0.77 o 1 5 1 11.09 5.03 0.13 o 2 5 1 52.69 55.71 0.35 o 3 5 1 102.13 105.12 0.47 o 4 5 1 3.85 4.97 0.25 o 5 5 1 1.83 1.41 0.25 o 6 5 1 8.89 11.20 0.58 o -5 6 1 20.13 18.89 0.48 o -4 6 1 28.73 26.44 0.46 o -3 6 1 379.24 368.46 1.48 o -2 6 1 116.12 122.34 0.91 o -1 6 1 150.90 178.51 0.69 o 0 6 1 6.42 6.29 0.17 o 1 6 1 170.64 168.80 0.60 o 2 6 1 389.56 399.24 1.34 o 3 6 1 0.07 0.02 0.06 o 4 6 1 33.85 31.82 0.45 o 5 6 1 40.60 38.76 0.64 o -5 7 1 57.79 58.34 1.02 o -4 7 1 82.91 77.67 0.89 o -3 7 1 718.59 735.21 2.79 o -2 7 1 83.39 89.05 0.63 o -1 7 1 32.76 30.33 0.64 o 0 7 1 125.89 128.05 0.83 o 1 7 1 686.70 720.43 2.21 o 2 7 1 41.86 40.47 0.35 o 3 7 1 3.05 2.58 0.23 o 4 7 1 35.72 36.34 0.54 o 5 7 1 0.05 0.32 0.47 o -4 8 1 31.60 31.32 0.60 o -3 8 1 3.59 3.70 0.31 o -2 8 1 71.34 72.87 0.70 o -1 8 1 400.63 411.73 1.64 o 0 8 1 12.42 17.80 0.36 o 1 8 1 0.16 0.07 0.12 o 2 8 1 327.63 335.68 1.33 o 3 8 1 19.30 22.81 0.39 o 4 8 1 6.95 5.71 0.34 o -4 9 1 1.16 0.18 0.28 o -3 9 1 48.17 49.91 0.62 o -2 9 1 329.84 349.02 1.51 o -1 9 1 3.46 3.11 0.40 o 0 9 1 116.70 113.86 0.92 o 1 9 1 74.67 80.01 0.92 o 2 9 1 2.59 4.24 0.37 o 3 9 1 6.03 5.66 0.35 o 4 9 1 109.66 109.68 1.09 o -3 10 1 1.60 1.72 0.28 o -2 10 1 0.31 0.00 0.24 o -1 10 1 133.60 119.94 0.98 o 0 10 1 21.06 31.43 0.58 o 1 10 1 0.04 0.00 0.18 o 2 10 1 115.45 120.33 1.10 o 3 10 1 71.80 73.97 1.27 o -1 11 1 0.16 0.24 0.58 o 0 11 1 22.12 19.74 1.24 o 1 11 1 1.30 0.13 0.19 o -6 0 2 143.86 151.50 1.61 o -4 0 2 525.05 516.14 1.60 o -2 0 2 4426.33 4316.00 7.35 o 0 0 2 5.11 19.71 0.21 o 2 0 2 235.67 201.84 1.60 o 4 0 2 218.50 217.96 1.05 o 6 0 2 104.02 103.85 1.96 o -6 1 2 209.67 211.44 1.73 o -5 1 2 50.16 46.53 0.43 o -4 1 2 386.32 440.38 1.53 o -3 1 2 142.35 126.86 0.54 o -2 1 2 32.56 53.20 0.32 o -1 1 2 473.08 454.87 0.79 o 0 1 2 1779.66 1884.44 30.55 o 1 1 2 21.56 14.07 0.35 o 2 1 2 276.86 287.23 0.79 o 3 1 2 62.47 60.62 0.29 o 4 1 2 7.78 9.97 0.21 o 5 1 2 55.54 52.44 0.54 o 6 1 2 86.79 92.75 0.78 o -6 2 2 45.84 49.19 0.60 o -5 2 2 201.59 212.91 0.94 o -4 2 2 840.15 842.13 2.21 o -3 2 2 45.38 39.08 0.32 o -2 2 2 117.46 105.04 0.86 o -1 2 2 1187.81 1161.50 1.65 o 0 2 2 133.28 138.71 0.36 o 1 2 2 139.37 129.16 0.58 o 2 2 2 171.09 258.77 0.91 o 3 2 2 6.67 3.85 0.11 o 4 2 2 380.98 379.33 1.03 o 5 2 2 47.50 48.73 0.53 o 6 2 2 29.31 29.94 0.61 o -6 3 2 34.15 35.00 0.54 o -5 3 2 27.10 22.47 0.40 o -4 3 2 300.40 309.69 1.99 o -3 3 2 612.62 613.42 1.79 o -2 3 2 84.78 81.59 0.40 o -1 3 2 171.22 169.43 0.51 o 0 3 2 4219.49 4065.42 39.21 o 1 3 2 102.82 99.00 0.45 o 2 3 2 177.02 163.75 0.75 o 3 3 2 148.51 149.41 0.55 o 4 3 2 690.44 669.51 1.33 o 5 3 2 27.70 23.95 0.49 o 6 3 2 18.95 18.62 0.58 o -6 4 2 0.00 0.07 0.17 o -5 4 2 38.28 38.75 0.52 o -4 4 2 492.86 486.03 1.18 o -3 4 2 9.23 9.07 0.16 o -2 4 2 54.81 67.86 0.31 o -1 4 2 366.28 388.69 1.69 o 0 4 2 80.16 96.16 0.47 o 1 4 2 110.31 111.76 0.45 o 2 4 2 121.51 84.15 1.00 o 3 4 2 18.35 20.72 0.22 o 4 4 2 323.54 316.38 0.96 o 5 4 2 63.53 62.87 0.68 o 6 4 2 7.04 9.59 0.41 o -6 5 2 14.38 14.88 0.55 o -5 5 2 37.99 40.44 0.57 o -4 5 2 19.03 16.25 0.37 o -3 5 2 227.18 236.24 1.40 o -2 5 2 381.85 375.48 1.37 o -1 5 2 30.95 25.66 0.25 o 0 5 2 1056.39 1143.58 4.15 o 1 5 2 426.25 410.35 1.33 o 2 5 2 123.78 121.31 0.49 o 3 5 2 127.44 133.74 0.53 o 4 5 2 419.21 392.33 1.55 o 5 5 2 23.69 23.06 0.41 o 6 5 2 20.18 20.39 0.84 o -5 6 2 20.97 21.10 0.52 o -4 6 2 62.72 58.06 0.63 o -3 6 2 231.26 218.06 1.02 o -2 6 2 325.20 332.63 1.52 o -1 6 2 158.47 160.01 0.68 o 0 6 2 22.93 26.88 0.29 o 1 6 2 0.73 2.78 0.37 o 2 6 2 1465.01 1409.36 2.11 o 3 6 2 38.01 37.18 0.40 o 4 6 2 81.22 84.29 0.65 o 5 6 2 90.73 95.61 0.84 o -5 7 2 58.91 56.45 0.78 o -4 7 2 2.10 2.08 0.30 o -3 7 2 70.70 72.59 0.68 o -2 7 2 44.68 49.23 0.49 o -1 7 2 65.45 66.65 0.58 o 0 7 2 638.80 647.92 1.81 o 1 7 2 487.56 481.95 1.32 o 2 7 2 3.12 4.03 0.19 o 3 7 2 216.66 211.75 0.84 o 4 7 2 64.10 63.45 0.64 o 5 7 2 15.15 16.55 0.52 o -4 8 2 47.43 46.84 0.71 o -3 8 2 201.21 188.31 1.26 o -2 8 2 228.06 237.33 1.19 o -1 8 2 245.58 248.05 0.94 o 0 8 2 21.35 21.83 0.43 o 1 8 2 26.78 29.79 0.45 o 2 8 2 348.63 356.17 1.59 o 3 8 2 19.88 19.24 0.39 o 4 8 2 31.65 31.13 0.50 o -4 9 2 6.70 8.02 0.40 o -3 9 2 66.77 72.21 0.86 o -2 9 2 5.28 3.68 0.30 o -1 9 2 4.80 6.82 0.31 o 0 9 2 412.43 394.82 1.56 o 1 9 2 100.53 107.79 1.07 o 2 9 2 7.06 6.75 0.44 o 3 9 2 123.16 125.88 1.09 o -3 10 2 0.11 0.00 0.08 o -2 10 2 2.93 2.62 0.34 o -1 10 2 137.50 142.67 1.31 o 0 10 2 3.06 2.55 0.37 o 1 10 2 133.13 135.54 1.95 o 2 10 2 0.40 0.37 0.18 o -1 11 2 18.26 24.80 0.97 o 0 11 2 10.35 6.34 0.64 o 1 11 2 30.95 35.46 0.76 o -5 0 3 394.93 386.04 1.60 o -3 0 3 2146.75 2290.95 13.09 o -1 0 3 6515.86 6566.79 23.58 o 1 0 3 4328.47 4333.21 17.39 o 3 0 3 1.68 2.09 0.09 o 5 0 3 226.55 221.82 2.93 o -6 1 3 0.02 0.00 0.19 o -5 1 3 7.17 11.26 0.25 o -4 1 3 154.06 155.35 0.64 o -3 1 3 380.63 373.67 1.14 o -2 1 3 195.49 188.84 0.66 o -1 1 3 17375.46 17161.91 319.90 o 0 1 3 0.70 1.22 0.05 o 1 1 3 43.19 50.10 0.19 o 2 1 3 242.58 252.31 0.67 o 3 1 3 940.38 882.91 1.08 o 4 1 3 16.44 18.43 0.35 o 5 1 3 213.28 219.48 1.05 o 6 1 3 5.20 4.72 0.33 o -6 2 3 18.71 16.83 0.47 o -5 2 3 213.73 208.12 1.20 o -4 2 3 9.03 5.20 0.20 o -3 2 3 1882.20 1928.99 7.96 o -2 2 3 266.75 258.96 0.90 o -1 2 3 1604.10 1664.54 2.90 o 0 2 3 109.54 99.53 0.42 o 1 2 3 5393.49 5175.11 57.05 o 2 2 3 39.04 34.77 0.19 o 3 2 3 14.39 12.53 0.17 o 4 2 3 25.27 28.20 0.30 o 5 2 3 7.61 7.91 0.36 o 6 2 3 0.01 0.00 0.15 o -6 3 3 1.51 1.38 0.29 o -5 3 3 0.07 0.00 0.07 o -4 3 3 49.00 47.02 0.44 o -3 3 3 741.73 736.69 1.12 o -2 3 3 11.71 10.72 0.12 o -1 3 3 36.67 52.69 0.67 o 0 3 3 18.97 19.51 0.15 o 1 3 3 314.81 319.65 1.25 o 2 3 3 769.59 797.54 1.86 o 3 3 3 427.86 373.77 1.09 o 4 3 3 0.12 0.01 0.09 o 5 3 3 135.29 127.88 0.96 o 6 3 3 20.44 18.74 0.49 o -6 4 3 2.50 3.67 0.40 o -5 4 3 112.65 112.54 1.11 o -4 4 3 2.04 3.09 0.24 o -3 4 3 415.18 406.71 1.60 o -2 4 3 672.38 655.56 1.59 o -1 4 3 301.64 291.25 0.67 o 0 4 3 18.49 25.99 0.19 o 1 4 3 755.55 693.35 2.47 o 2 4 3 61.87 57.48 0.32 o 3 4 3 39.94 41.48 0.34 o 4 4 3 9.91 12.82 0.27 o 5 4 3 276.09 264.01 2.75 o 6 4 3 18.07 18.47 0.48 o -6 5 3 15.33 16.33 0.56 o -5 5 3 0.03 0.19 0.23 o -4 5 3 24.65 25.26 0.44 o -3 5 3 89.87 86.12 0.57 o -2 5 3 55.89 57.78 0.59 o -1 5 3 105.68 134.11 0.64 o 0 5 3 233.11 235.08 1.00 o 1 5 3 289.11 285.64 1.00 o 2 5 3 70.88 76.58 0.43 o 3 5 3 965.64 929.56 1.88 o 4 5 3 20.68 19.09 0.32 o 5 5 3 39.80 37.52 0.65 o -5 6 3 76.60 74.77 0.78 o -4 6 3 0.92 1.72 0.28 o -3 6 3 2.11 1.77 0.24 o -2 6 3 312.54 321.19 1.12 o -1 6 3 155.98 167.28 1.82 o 0 6 3 4.00 3.48 0.15 o 1 6 3 2.65 3.13 0.15 o 2 6 3 512.20 489.66 1.51 o 3 6 3 2.61 4.57 0.18 o 4 6 3 10.56 11.76 0.29 o 5 6 3 73.37 68.06 1.01 o -5 7 3 1.20 1.02 0.38 o -4 7 3 20.81 23.97 0.53 o -3 7 3 0.91 0.86 0.27 o -2 7 3 0.07 0.03 0.11 o -1 7 3 139.67 148.42 0.78 o 0 7 3 186.80 180.88 0.89 o 1 7 3 6.51 5.62 0.22 o 2 7 3 0.63 0.19 0.09 o 3 7 3 439.71 426.42 1.27 o 4 7 3 13.11 13.03 0.36 o 5 7 3 20.38 21.81 1.33 o -4 8 3 0.22 0.77 0.39 o -3 8 3 2.83 2.86 0.31 o -2 8 3 123.39 136.21 0.79 o -1 8 3 6.02 10.65 0.29 o 0 8 3 9.39 10.35 0.31 o 1 8 3 64.60 61.02 0.68 o 2 8 3 233.25 223.36 1.06 o 3 8 3 1.02 0.83 0.24 o 4 8 3 21.38 20.61 0.43 o -4 9 3 113.29 118.38 1.13 o -3 9 3 28.69 32.80 0.57 o -2 9 3 0.00 0.02 0.10 o -1 9 3 23.18 21.54 0.44 o 0 9 3 103.98 102.88 0.83 o 1 9 3 16.95 17.07 0.52 o 2 9 3 131.96 136.96 1.02 o 3 9 3 2.71 1.52 0.35 o -2 10 3 136.05 144.96 1.01 o -1 10 3 3.59 4.85 0.35 o 0 10 3 0.18 0.07 0.11 o 1 10 3 94.69 88.39 1.07 o 2 10 3 10.32 8.17 0.41 o 0 11 3 22.87 21.00 0.62 o -6 0 4 16.57 18.01 0.58 o -4 0 4 14.15 11.96 0.31 o -2 0 4 459.65 508.08 1.51 o 0 0 4 18097.16 17526.74 47.58 o 2 0 4 94.04 90.13 0.37 o 4 0 4 1925.47 1903.34 7.70 o 6 0 4 90.81 98.64 1.29 o -6 1 4 17.11 14.52 0.42 o -5 1 4 1.49 1.13 0.23 o -4 1 4 318.32 306.61 1.29 o -3 1 4 29.97 32.71 0.46 o -2 1 4 10.42 20.97 0.28 o -1 1 4 861.61 887.08 3.60 o 0 1 4 1920.50 1874.28 6.17 o 1 1 4 8.95 5.56 0.10 o 2 1 4 708.01 687.48 1.79 o 3 1 4 2.45 1.07 0.10 o 4 1 4 374.73 384.95 1.97 o 5 1 4 4.02 2.79 0.28 o 6 1 4 74.36 84.36 0.85 o -6 2 4 49.10 52.21 0.69 o -5 2 4 1.76 1.57 0.26 o -4 2 4 1.57 1.36 0.17 o -3 2 4 168.53 179.08 0.54 o -2 2 4 213.24 189.42 0.60 o -1 2 4 875.84 887.43 1.52 o 0 2 4 3089.51 2999.06 53.95 o 1 2 4 178.99 172.49 0.50 o 2 2 4 60.90 63.16 0.36 o 3 2 4 161.48 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