#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/13/2011341.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_2011341_Fobs loop_ _publ_author_name 'Ko\a:1',2'-d]pyrazinediylium dichloride dihydrate ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1144 _journal_page_last 1145 _journal_volume 56 _journal_year 2000 _space_group_IT_number 12 _symmetry_space_group_name_Hall '-I 2y' _symmetry_space_group_name_H-M 'I 1 2/m 1' _exptl_crystal_F_000 400.00 _[local]_cod_data_source_file na1479Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title 'NPO (I)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 248.20 #END Tags that were not found in dictionaries 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 1795.71 1936.98 6.04 o 4 0 0 620.57 665.74 3.86 o 6 0 0 133.78 168.90 2.35 o 8 0 0 353.88 304.29 3.77 o 10 0 0 12.19 9.55 0.67 o 12 0 0 85.97 89.73 3.19 o 14 0 0 24.80 20.76 1.26 o 1 1 0 853.30 813.17 3.27 o 3 1 0 2478.11 2410.46 8.22 o 5 1 0 482.56 388.38 3.27 o 7 1 0 1093.80 983.73 6.46 o 9 1 0 318.01 293.38 4.03 o 11 1 0 33.31 33.51 1.09 o 13 1 0 5.71 6.29 1.59 o 15 1 0 140.28 143.75 4.95 o 0 2 0 60801.01 59268.04 139.56 o 2 2 0 728.40 652.22 3.77 o 4 2 0 75.36 100.52 1.68 o 6 2 0 63.45 70.45 1.76 o 8 2 0 243.49 226.01 3.52 o 10 2 0 1.99 0.59 1.17 o 12 2 0 66.69 65.53 2.35 o 14 2 0 11.07 9.37 1.09 o 1 3 0 221.90 308.79 2.85 o 3 3 0 913.64 887.48 5.45 o 5 3 0 190.24 220.97 3.02 o 7 3 0 461.46 448.28 4.78 o 9 3 0 146.62 128.69 3.35 o 11 3 0 20.38 17.91 0.92 o 13 3 0 2.57 0.00 1.68 o 0 4 0 7911.69 7842.89 24.45 o 2 4 0 118.60 107.52 2.10 o 4 4 0 6.56 3.20 0.42 o 6 4 0 13.46 12.22 0.67 o 8 4 0 103.33 107.10 3.19 o 10 4 0 1.21 -0.36 1.59 o 12 4 0 29.55 33.09 1.26 o 1 5 0 101.21 126.49 2.52 o 3 5 0 156.68 150.39 2.94 o 5 5 0 54.57 64.88 2.26 o 7 5 0 112.89 129.16 3.44 o 9 5 0 45.00 35.94 1.17 o 11 5 0 7.43 5.46 1.68 o 13 5 0 0.89 1.42 1.93 o 0 6 0 980.66 877.52 7.72 o 2 6 0 12.30 15.06 0.75 o 4 6 0 3.44 5.10 0.67 o 6 6 0 2.71 4.15 0.67 o 8 6 0 33.29 34.34 1.26 o 10 6 0 1.73 6.17 1.93 o 1 7 0 36.28 40.21 1.51 o 3 7 0 15.34 17.08 0.92 o 5 7 0 7.80 6.76 1.68 o 7 7 0 19.67 20.87 1.09 o 9 7 0 10.79 8.18 2.10 o 0 8 0 108.91 79.76 2.85 o 2 8 0 0.13 -0.12 1.51 o 4 8 0 0.53 1.30 1.76 o 6 8 0 0.41 1.19 1.68 o 8 8 0 7.45 7.89 1.09 o 1 9 0 7.41 7.00 2.10 o 3 9 0 1.11 0.71 1.76 o 5 9 0 0.41 3.08 2.10 o -15 0 1 16.66 14.59 1.26 o -13 0 1 161.69 150.81 4.28 o -11 0 1 300.49 288.10 5.12 o -9 0 1 114.28 103.60 2.52 o -7 0 1 1040.92 1001.88 6.37 o -5 0 1 282.25 230.45 2.43 o -3 0 1 1586.46 1568.46 5.87 o 1 0 1 7610.82 6775.98 17.95 o 3 0 1 3239.28 3159.94 10.06 o 5 0 1 825.24 742.30 4.78 o 7 0 1 1563.82 1353.00 7.93 o 9 0 1 3437.45 3327.17 15.52 o 11 0 1 79.00 69.50 2.26 o 13 0 1 33.60 37.30 1.34 o 15 0 1 6.77 6.40 2.26 o -14 1 1 94.11 90.44 3.10 o -12 1 1 3.60 2.13 1.51 o -10 1 1 786.55 713.25 7.46 o -8 1 1 1220.17 1182.99 7.63 o -6 1 1 878.20 1035.20 6.04 o -4 1 1 657.95 719.65 4.11 o -2 1 1 54.28 87.24 1.17 o 0 1 1 2040.09 2020.54 6.21 o 2 1 1 969.01 1070.13 4.61 o 4 1 1 2448.05 2501.01 9.39 o 6 1 1 856.29 823.37 5.54 o 8 1 1 1479.41 1496.65 9.23 o 10 1 1 4.30 2.97 1.17 o 12 1 1 108.06 119.62 3.86 o 14 1 1 35.97 37.01 1.43 o -15 2 1 13.60 13.28 1.17 o -13 2 1 127.86 116.65 4.03 o -11 2 1 182.94 176.25 4.11 o -9 2 1 73.76 77.63 2.26 o -7 2 1 623.28 556.56 4.95 o -5 2 1 214.61 192.86 2.52 o -3 2 1 965.14 1040.65 5.33 o -1 2 1 278.55 331.80 2.43 o 1 2 1 4010.29 4088.93 12.58 o 3 2 1 1266.57 1357.40 6.46 o 5 2 1 392.51 415.60 3.86 o 7 2 1 848.12 810.56 6.42 o 9 2 1 2500.31 2459.26 14.93 o 11 2 1 52.46 42.88 1.43 o 13 2 1 20.99 19.93 1.17 o -14 3 1 54.94 62.33 2.10 o -12 3 1 2.49 3.44 1.59 o -10 3 1 346.43 360.74 5.79 o -8 3 1 496.09 466.90 5.12 o -6 3 1 565.65 490.62 4.70 o -4 3 1 211.94 231.52 2.85 o -2 3 1 3.73 7.47 0.34 o 0 3 1 409.05 487.42 3.61 o 2 3 1 546.80 467.97 3.77 o 4 3 1 683.49 549.15 4.61 o 6 3 1 249.55 249.08 3.52 o 8 3 1 726.51 715.38 6.71 o 10 3 1 6.60 7.00 0.75 o 12 3 1 46.03 47.56 1.68 o 14 3 1 18.27 15.36 1.21 o -13 4 1 60.64 64.70 2.18 o -11 4 1 37.99 33.51 1.17 o -9 4 1 18.52 17.55 0.84 o -7 4 1 141.97 138.71 2.94 o -5 4 1 64.51 57.76 1.85 o -3 4 1 245.13 258.74 3.44 o -1 4 1 152.31 179.27 2.60 o 1 4 1 708.91 680.27 5.24 o 3 4 1 122.74 134.03 2.52 o 5 4 1 101.45 117.84 2.60 o 7 4 1 160.74 173.52 3.77 o 9 4 1 964.55 973.41 9.90 o 11 4 1 14.87 18.03 1.01 o 13 4 1 4.96 3.32 1.76 o -12 5 1 0.28 -1.42 1.68 o -10 5 1 82.73 92.93 3.35 o -8 5 1 109.31 102.06 3.35 o -6 5 1 157.79 147.01 3.52 o -4 5 1 24.03 24.67 0.84 o -2 5 1 0.26 2.49 0.92 o 0 5 1 88.16 114.16 2.43 o 2 5 1 182.12 162.08 3.02 o 4 5 1 91.96 79.88 2.43 o 6 5 1 44.74 53.61 1.85 o 8 5 1 210.39 220.25 4.86 o 10 5 1 5.89 6.17 1.85 o 12 5 1 9.54 10.44 1.01 o -11 6 1 1.65 0.83 2.01 o -9 6 1 1.51 3.56 1.59 o -7 6 1 13.87 13.17 0.92 o -5 6 1 4.15 4.27 1.34 o -3 6 1 37.33 34.46 1.26 o -1 6 1 51.71 63.04 1.85 o 1 6 1 83.25 81.78 2.77 o 3 6 1 5.16 2.97 1.26 o 5 6 1 25.37 26.92 1.01 o 7 6 1 9.96 9.49 0.84 o 9 6 1 209.77 216.70 5.45 o 11 6 1 1.55 1.42 1.85 o -10 7 1 11.57 11.15 1.09 o -8 7 1 15.80 15.77 1.09 o -6 7 1 23.23 21.94 1.09 o -4 7 1 0.60 -1.30 1.34 o -2 7 1 0.01 -1.07 1.17 o 0 7 1 26.50 27.93 1.09 o 2 7 1 31.31 29.95 1.09 o 4 7 1 7.26 5.22 1.68 o 6 7 1 6.94 8.66 0.92 o 8 7 1 42.44 37.72 1.47 o 10 7 1 3.16 4.39 2.01 o -7 8 1 0.59 -1.76 1.76 o -5 8 1 0.01 -1.59 1.59 o -3 8 1 3.89 4.63 1.59 o -1 8 1 10.69 13.58 1.01 o 1 8 1 12.97 5.81 2.01 o 3 8 1 0.16 0.47 1.59 o 5 8 1 3.53 4.15 1.85 o 7 8 1 0.01 2.49 1.85 o -4 9 1 0.02 0.00 1.93 o -2 9 1 0.01 -1.76 1.76 o 0 9 1 5.75 2.37 1.85 o 2 9 1 3.57 4.98 1.85 o 4 9 1 0.22 0.71 1.85 o -14 0 2 231.34 255.01 5.87 o -12 0 2 22.19 26.92 1.01 o -10 0 2 170.88 189.42 3.77 o -8 0 2 204.01 172.81 2.77 o -6 0 2 580.50 606.44 4.45 o -4 0 2 6318.93 6332.78 17.99 o -2 0 2 443.79 489.61 2.60 o 2 0 2 3796.37 3929.44 11.70 o 4 0 2 3656.18 3802.85 12.92 o 6 0 2 24.71 31.49 0.92 o 8 0 2 238.11 221.20 3.52 o 10 0 2 24.93 30.36 1.09 o 12 0 2 6.74 3.56 1.59 o 14 0 2 65.61 57.76 2.10 o -15 1 2 4.83 4.39 1.93 o -13 1 2 0.44 2.37 1.43 o -11 1 2 330.91 324.15 5.28 o -9 1 2 57.71 45.37 1.43 o -7 1 2 400.98 336.37 3.61 o -5 1 2 1560.84 1553.04 7.21 o -3 1 2 4602.80 4613.51 14.22 o -1 1 2 2493.72 2570.93 7.97 o 1 1 2 1483.55 1646.63 6.12 o 3 1 2 5714.08 5594.10 16.90 o 5 1 2 30.69 51.42 1.43 o 7 1 2 51.17 52.13 1.76 o 9 1 2 142.12 141.38 3.44 o 11 1 2 258.56 253.40 5.12 o 13 1 2 4.80 1.07 1.85 o -14 2 2 168.90 173.88 5.12 o -12 2 2 13.34 16.37 0.92 o -10 2 2 86.12 92.81 2.85 o -8 2 2 156.67 141.08 2.68 o -6 2 2 241.33 279.08 3.19 o -4 2 2 3244.59 2811.53 11.07 o -2 2 2 140.55 131.48 1.68 o 0 2 2 2.50 2.25 0.25 o 2 2 2 1665.00 1751.11 7.42 o 4 2 2 2030.70 1930.80 8.76 o 6 2 2 40.20 35.17 1.09 o 8 2 2 200.61 190.96 3.44 o 10 2 2 28.12 29.41 1.01 o 12 2 2 4.83 4.74 1.68 o 14 2 2 49.00 45.55 1.68 o -13 3 2 0.88 -1.76 1.76 o -11 3 2 139.01 146.01 3.94 o -9 3 2 30.99 30.36 1.09 o -7 3 2 183.58 180.58 3.02 o -5 3 2 441.89 545.59 4.78 o -3 3 2 784.43 1084.25 6.12 o -1 3 2 1394.15 1333.02 6.58 o 1 3 2 1028.05 1104.17 6.04 o 3 3 2 1404.25 1502.81 7.80 o 5 3 2 7.62 12.22 0.59 o 7 3 2 32.47 27.04 0.92 o 9 3 2 83.41 85.22 3.02 o 11 3 2 116.78 112.62 3.77 o 13 3 2 2.17 5.04 1.76 o -14 4 2 67.62 71.16 2.43 o -12 4 2 2.41 3.20 1.76 o -10 4 2 10.94 14.35 0.84 o -8 4 2 67.14 62.39 1.97 o -6 4 2 32.08 37.06 1.34 o -4 4 2 655.05 571.33 5.28 o -2 4 2 14.62 12.34 0.50 o 0 4 2 0.14 0.95 0.75 o 2 4 2 291.14 307.13 3.61 o 4 4 2 377.38 322.02 3.94 o 6 4 2 33.78 24.31 0.84 o 8 4 2 113.79 124.54 3.52 o 10 4 2 25.34 24.55 1.05 o 12 4 2 1.69 -0.83 1.76 o -13 5 2 1.42 5.10 1.93 o -11 5 2 31.53 36.29 1.43 o -9 5 2 10.55 11.74 0.84 o -7 5 2 51.28 43.59 1.43 o -5 5 2 130.44 163.26 3.27 o -3 5 2 81.44 107.04 2.52 o -1 5 2 262.20 247.36 3.52 o 1 5 2 218.10 224.17 3.44 o 3 5 2 207.74 227.37 3.69 o 5 5 2 5.26 7.71 0.67 o 7 5 2 10.77 8.30 0.75 o 9 5 2 34.44 34.04 1.34 o 11 5 2 28.52 31.79 1.34 o -12 6 2 0.00 -1.42 2.01 o -10 6 2 0.10 2.73 1.43 o -8 6 2 13.26 14.59 0.92 o -6 6 2 6.45 3.68 1.43 o -4 6 2 94.26 81.90 2.77 o -2 6 2 1.33 3.08 1.09 o 0 6 2 2.68 4.15 1.09 o 2 6 2 40.27 44.60 1.59 o 4 6 2 30.89 24.08 0.92 o 6 6 2 8.09 8.30 0.75 o 8 6 2 37.87 54.44 1.93 o 10 6 2 12.55 10.20 1.01 o -9 7 2 1.57 0.83 1.85 o -7 7 2 8.45 5.81 0.92 o -5 7 2 31.59 34.57 1.17 o -3 7 2 5.27 -0.12 1.43 o -1 7 2 23.68 25.26 1.09 o 1 7 2 25.29 27.64 1.09 o 3 7 2 24.78 24.31 1.01 o 5 7 2 1.55 1.42 1.51 o 7 7 2 2.42 3.68 1.68 o 9 7 2 11.06 8.66 2.35 o -8 8 2 1.09 4.09 1.93 o -6 8 2 1.98 -1.68 1.68 o -4 8 2 11.53 4.51 1.93 o -2 8 2 0.00 -0.36 1.59 o 0 8 2 1.30 0.95 1.68 o 2 8 2 3.10 2.02 1.51 o 4 8 2 1.22 -1.78 1.85 o 6 8 2 0.63 1.30 1.85 o -5 9 2 4.38 3.08 2.10 o -3 9 2 0.00 0.47 1.76 o -1 9 2 1.18 2.37 1.76 o 1 9 2 2.66 3.26 2.01 o 3 9 2 1.87 1.66 1.93 o -15 0 3 1.03 2.25 2.01 o -13 0 3 17.34 17.38 1.01 o -11 0 3 3.09 0.36 1.26 o -9 0 3 62.21 74.31 2.10 o -7 0 3 2255.98 2135.41 9.90 o -5 0 3 4669.63 4734.08 15.22 o -3 0 3 1290.82 1167.21 5.20 o -1 0 3 420.95 372.78 2.35 o 1 0 3 4653.97 4619.04 13.25 o 3 0 3 253.37 486.34 3.48 o 5 0 3 5.36 -0.67 0.67 o 7 0 3 244.48 291.12 3.86 o 9 0 3 73.43 66.18 1.93 o 11 0 3 312.79 317.81 5.79 o 13 0 3 59.75 58.65 2.01 o -14 1 3 21.33 17.32 1.17 o -12 1 3 25.34 21.71 1.01 o -10 1 3 24.41 33.33 1.17 o -8 1 3 349.41 383.10 4.19 o -6 1 3 1320.21 1468.42 7.63 o -4 1 3 2110.88 1902.52 8.14 o -2 1 3 1966.11 2023.74 7.46 o 0 1 3 1367.39 1359.54 5.62 o 2 1 3 2.12 3.20 0.25 o 4 1 3 2360.75 2635.34 10.57 o 6 1 3 151.86 180.52 2.85 o 8 1 3 399.51 378.59 4.70 o 10 1 3 186.33 171.74 4.19 o 14 1 3 28.16 22.89 1.34 o -15 2 3 0.75 4.03 1.76 o -13 2 3 13.02 13.94 1.01 o -11 2 3 2.81 3.32 1.26 o -9 2 3 65.32 69.56 2.18 o -7 2 3 1226.77 1264.41 7.72 o -5 2 3 2474.56 2526.69 10.99 o -3 2 3 598.67 712.65 4.36 o -1 2 3 213.43 205.31 2.10 o 1 2 3 2140.78 2150.47 8.47 o 3 2 3 153.81 202.70 2.52 o 5 2 3 28.01 38.55 1.17 o 7 2 3 147.93 159.65 3.10 o 9 2 3 57.76 60.37 2.01 o 11 2 3 212.93 220.61 5.03 o 13 2 3 43.98 43.17 1.43 o -14 3 3 8.82 9.13 2.18 o -12 3 3 17.96 17.79 1.01 o -10 3 3 10.49 11.98 0.75 o -8 3 3 86.22 91.86 2.35 o -6 3 3 496.35 467.14 4.78 o -4 3 3 484.94 398.88 3.77 o -2 3 3 624.15 591.14 4.53 o 0 3 3 463.93 379.07 3.35 o 2 3 3 35.29 29.00 0.92 o 4 3 3 959.30 1020.62 6.88 o 6 3 3 141.42 127.56 2.68 o 8 3 3 158.00 164.03 3.86 o 10 3 3 85.42 82.25 2.52 o 12 3 3 35.09 39.97 1.51 o -13 4 3 6.54 9.96 1.01 o -11 4 3 0.89 4.33 0.67 o -9 4 3 35.66 30.01 1.09 o -7 4 3 255.03 291.36 4.36 o -5 4 3 595.67 722.91 5.95 o -3 4 3 86.50 104.67 2.18 o -1 4 3 56.55 75.97 1.85 o 1 4 3 389.09 427.34 4.28 o 3 4 3 33.29 30.60 1.09 o 5 4 3 35.98 51.65 1.93 o 7 4 3 27.68 24.67 0.92 o 9 4 3 26.84 29.89 1.09 o 11 4 3 66.56 76.56 2.77 o -12 5 3 8.89 8.66 2.01 o -10 5 3 2.06 0.24 1.43 o -8 5 3 5.05 3.44 1.34 o -6 5 3 107.34 102.77 3.02 o -4 5 3 42.70 38.78 1.34 o -2 5 3 153.23 134.20 2.77 o 0 5 3 65.22 50.65 1.85 o 2 5 3 19.89 26.21 1.01 o 4 5 3 200.81 200.33 3.69 o 6 5 3 45.84 47.50 1.76 o 8 5 3 29.06 33.63 1.34 o 10 5 3 22.59 25.03 1.26 o 12 5 3 10.37 9.49 2.26 o -11 6 3 0.00 1.54 1.76 o -9 6 3 6.80 10.20 0.92 o -7 6 3 27.15 23.07 1.01 o -5 6 3 110.77 102.42 3.27 o -3 6 3 7.91 5.46 1.34 o -1 6 3 9.11 10.85 0.67 o 1 6 3 54.83 57.11 1.93 o 3 6 3 5.37 7.00 0.75 o 5 6 3 10.66 15.18 0.92 o 7 6 3 1.23 0.36 1.43 o 9 6 3 8.00 2.25 2.01 o -10 7 3 0.06 -0.36 1.68 o -8 7 3 0.01 4.74 1.59 o -6 7 3 18.00 19.57 1.01 o -4 7 3 0.68 -1.51 1.51 o -2 7 3 23.62 21.82 1.01 o 0 7 3 5.19 0.47 1.43 o 2 7 3 4.34 6.29 0.75 o 4 7 3 27.44 21.23 1.09 o 6 7 3 4.99 6.88 1.93 o 8 7 3 2.23 4.74 1.85 o -7 8 3 1.36 1.19 1.93 o -5 8 3 15.26 10.20 1.09 o -3 8 3 1.38 -1.68 1.68 o -1 8 3 0.45 -0.24 1.68 o 1 8 3 4.37 3.91 1.85 o 3 8 3 1.44 -1.59 1.59 o 5 8 3 1.83 4.27 1.76 o 7 8 3 0.01 3.91 1.85 o -4 9 3 0.30 2.85 1.93 o -2 9 3 2.47 6.76 1.76 o 0 9 3 0.35 0.12 1.76 o 2 9 3 0.59 1.42 1.85 o 4 9 3 2.92 0.71 2.10 o -14 0 4 75.85 70.63 2.43 o -12 0 4 159.87 159.94 4.11 o -10 0 4 409.71 399.00 5.62 o -8 0 4 13.51 16.84 0.59 o -6 0 4 509.85 515.29 4.19 o -4 0 4 100.84 82.73 1.43 o -2 0 4 2.52 2.97 0.25 o 0 0 4 8116.50 6837.30 18.95 o 2 0 4 2018.34 2009.74 8.14 o 4 0 4 1041.47 1240.63 6.96 o 6 0 4 253.36 367.09 4.19 o 8 0 4 574.50 543.99 5.70 o 10 0 4 70.12 77.27 2.35 o 12 0 4 39.44 50.70 1.68 o -15 1 4 130.67 135.15 4.70 o -13 1 4 13.01 15.77 0.92 o -11 1 4 135.89 113.27 3.27 o -9 1 4 310.84 241.72 3.69 o -7 1 4 884.17 796.57 5.79 o -5 1 4 20.47 35.17 1.17 o -3 1 4 216.80 214.32 2.26 o -1 1 4 2314.69 2487.37 8.97 o 1 1 4 33.08 45.07 1.09 o 3 1 4 1891.17 2076.28 9.14 o 5 1 4 1180.23 969.62 6.46 o 7 1 4 563.70 549.92 5.54 o 9 1 4 41.16 39.38 1.34 o 11 1 4 0.01 -0.36 1.59 o 13 1 4 27.92 36.00 1.43 o -14 2 4 45.73 42.88 1.51 o -12 2 4 104.92 101.71 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