#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/20/2222057.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_2222057_Fobs loop_ _publ_author_name 'Xu, Hai-Jun' 'Pan, Yi-Jie' 'Cui, Li-Jing' _publ_section_title ; 1,2-Bis(1H-tetrazol-5-yl)benzene dihydrate ; _journal_coeditor_code HK2687 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1331 _journal_volume 65 _journal_year 2009 _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 96.287 _cell_angle_gamma 90.000 _cell_length_a 14.5100 _cell_length_b 12.4266 _cell_length_c 7.2576 _exptl_crystal_F_000 600.00 _reflns_d_resolution_high 0.8111 _[local]_cod_data_source_file hk2687Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' SHELXL in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 180.99 _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 0 634.16 548.49 30.78 o 6 0 0 76.04 117.55 5.40 o 8 0 0 2297.52 2667.03 57.46 o 10 0 0 1974.80 1904.75 37.59 o 12 0 0 63.26 76.77 11.77 o 14 0 0 492.94 397.54 32.01 o 16 0 0 328.38 283.93 49.00 o 3 1 0 192.32 214.60 5.47 o 5 1 0 11981.10 12122.82 112.12 o 7 1 0 680.91 772.43 10.11 o 9 1 0 575.48 520.70 14.70 o 11 1 0 0.23 5.38 3.39 o 13 1 0 179.22 149.06 9.86 o 15 1 0 159.46 150.95 12.95 o 17 1 0 65.90 94.52 11.80 o 0 2 0 1069.33 1022.01 14.57 o 2 2 0 2235.08 2071.37 35.86 o 4 2 0 1043.03 1099.96 18.34 o 6 2 0 327.08 356.54 9.56 o 8 2 0 117.86 132.89 3.57 o 10 2 0 0.07 10.21 6.00 o 12 2 0 581.59 519.39 19.59 o 14 2 0 73.97 72.77 8.90 o 16 2 0 5.67 14.30 7.58 o 1 3 0 6.24 11.48 2.11 o 3 3 0 2034.85 1914.74 20.84 o 5 3 0 631.23 602.04 10.73 o 7 3 0 2071.47 2049.15 53.90 o 9 3 0 264.90 288.22 7.77 o 11 3 0 0.01 6.31 3.63 o 13 3 0 866.72 897.59 30.82 o 15 3 0 260.00 272.48 16.30 o 17 3 0 1.78 -1.82 7.72 o 0 4 0 179.85 217.32 5.21 o 2 4 0 8669.74 8423.41 128.96 o 4 4 0 657.54 654.30 11.87 o 6 4 0 3854.11 3998.10 53.96 o 8 4 0 0.06 8.31 5.19 o 10 4 0 649.38 632.49 17.23 o 12 4 0 110.65 102.52 11.20 o 14 4 0 248.60 259.60 15.06 o 16 4 0 231.18 244.91 15.79 o 1 5 0 285.82 293.47 6.90 o 3 5 0 2124.56 1931.14 25.50 o 5 5 0 330.52 363.52 7.18 o 7 5 0 884.20 875.49 17.09 o 9 5 0 363.41 381.73 10.96 o 11 5 0 497.86 506.64 16.16 o 13 5 0 54.07 55.17 6.56 o 15 5 0 0.17 -1.57 5.54 o 0 6 0 34.05 31.63 3.92 o 2 6 0 2406.75 2659.28 36.45 o 4 6 0 1685.59 1871.02 28.28 o 6 6 0 1203.95 1256.36 25.54 o 8 6 0 462.93 472.26 11.23 o 10 6 0 245.92 242.93 7.75 o 12 6 0 0.97 6.06 4.59 o 14 6 0 139.85 145.68 15.24 o 16 6 0 67.06 75.03 11.14 o 1 7 0 447.27 444.15 11.98 o 3 7 0 541.35 585.01 11.38 o 5 7 0 30.37 42.71 3.89 o 7 7 0 34.52 36.77 4.55 o 9 7 0 94.95 75.71 4.92 o 11 7 0 73.74 72.69 6.65 o 13 7 0 9.37 10.09 4.99 o 15 7 0 47.75 32.81 8.46 o 0 8 0 38.98 41.48 4.27 o 2 8 0 301.61 306.25 8.06 o 4 8 0 546.95 591.95 20.00 o 6 8 0 1026.95 1030.47 21.50 o 8 8 0 394.19 359.21 16.96 o 10 8 0 23.96 38.83 5.58 o 12 8 0 7.65 0.29 4.35 o 14 8 0 62.05 82.21 12.33 o 1 9 0 1671.14 1689.34 29.86 o 3 9 0 17.70 19.12 2.96 o 5 9 0 33.17 35.49 3.83 o 7 9 0 220.36 178.75 7.31 o 9 9 0 297.85 300.44 10.83 o 11 9 0 16.07 18.16 5.40 o 13 9 0 95.61 126.33 10.73 o 0 10 0 1599.67 1562.95 42.32 o 2 10 0 32.58 41.35 3.88 o 4 10 0 213.78 198.90 7.40 o 6 10 0 1098.14 1036.95 26.31 o 8 10 0 73.68 80.60 5.70 o 10 10 0 156.93 135.47 8.17 o 12 10 0 26.35 53.02 10.71 o 1 11 0 396.49 373.23 10.71 o 3 11 0 292.16 291.00 9.72 o 5 11 0 79.79 65.00 5.33 o 7 11 0 175.43 185.28 8.59 o 9 11 0 325.18 313.07 12.11 o 11 11 0 1.17 0.83 4.89 o 0 12 0 113.53 96.84 19.08 o 2 12 0 85.83 64.12 5.38 o 4 12 0 98.74 95.49 6.22 o 6 12 0 2.13 2.15 3.45 o 8 12 0 44.59 41.29 5.54 o 10 12 0 81.49 61.38 16.91 o 1 13 0 64.45 73.57 9.61 o 3 13 0 41.75 39.41 7.55 o 5 13 0 212.70 263.09 15.58 o 7 13 0 52.54 76.67 9.65 o 9 13 0 54.37 75.83 16.31 o 0 14 0 857.65 840.21 48.66 o 2 14 0 97.61 121.39 12.06 o 4 14 0 50.13 67.75 9.57 o 6 14 0 0.77 -1.21 7.01 o 1 15 0 87.85 100.15 12.78 o 3 15 0 217.62 252.63 22.26 o -17 1 1 0.61 6.28 6.14 o -15 1 1 244.22 257.34 14.64 o -13 1 1 70.97 78.35 8.89 o -11 1 1 4.38 11.14 6.65 o -9 1 1 26.22 25.70 3.24 o -7 1 1 3652.35 3655.08 49.55 o -5 1 1 39.68 52.91 2.40 o -3 1 1 8722.87 8122.68 71.56 o -1 1 1 5068.10 4932.13 62.83 o 1 1 1 2399.62 2178.04 31.37 o 3 1 1 21402.63 22079.16 222.46 o 5 1 1 1245.70 1140.99 15.13 o 7 1 1 49.58 50.09 5.04 o 9 1 1 995.69 923.67 16.29 o 11 1 1 907.82 911.59 40.43 o 13 1 1 23.76 45.80 7.22 o 15 1 1 223.65 221.65 14.69 o 17 1 1 163.01 170.74 16.01 o -16 2 1 297.40 287.45 17.22 o -14 2 1 42.32 29.03 8.42 o -12 2 1 2.34 4.56 4.02 o -10 2 1 2640.71 2646.10 43.03 o -8 2 1 110.98 108.41 4.02 o -6 2 1 1133.32 1104.31 15.82 o -4 2 1 1462.56 1442.07 16.73 o -2 2 1 0.72 9.38 1.45 o 0 2 1 991.76 960.79 27.61 o 2 2 1 25.05 18.30 2.01 o 4 2 1 216.15 235.07 4.80 o 6 2 1 200.19 210.33 8.27 o 8 2 1 6.14 8.77 2.58 o 10 2 1 4.87 8.17 2.95 o 12 2 1 381.68 375.44 16.62 o 14 2 1 97.15 97.31 9.86 o 16 2 1 6.45 3.65 6.62 o -17 3 1 17.73 17.15 7.99 o -15 3 1 21.29 38.93 15.45 o -13 3 1 603.38 597.15 19.15 o -11 3 1 927.22 889.71 19.31 o -9 3 1 642.54 631.40 12.60 o -7 3 1 45.21 49.78 3.37 o -5 3 1 588.08 648.16 9.70 o -3 3 1 59.99 46.38 1.63 o -1 3 1 13966.28 13062.89 196.80 o 1 3 1 37.20 32.58 2.57 o 3 3 1 2862.48 2790.21 31.23 o 5 3 1 182.47 215.04 6.79 o 7 3 1 1318.24 1308.25 23.94 o 9 3 1 978.25 923.62 22.04 o 11 3 1 27.25 35.01 5.89 o 13 3 1 12.05 6.60 5.57 o 15 3 1 474.92 510.37 25.17 o 17 3 1 34.51 68.68 10.98 o -16 4 1 3.81 14.68 7.27 o -14 4 1 85.79 94.94 9.40 o -12 4 1 2.09 5.32 4.29 o -10 4 1 1572.40 1608.85 30.32 o -8 4 1 20.99 18.56 2.38 o -6 4 1 2839.37 2872.07 54.31 o -4 4 1 69.92 91.75 3.99 o -2 4 1 3151.29 3163.59 96.28 o 0 4 1 463.70 538.39 13.61 o 2 4 1 670.23 635.88 8.66 o 4 4 1 5309.40 5697.31 70.46 o 6 4 1 243.02 259.38 6.52 o 8 4 1 425.39 446.80 12.04 o 10 4 1 1364.46 1316.39 29.73 o 12 4 1 184.03 170.44 8.51 o 14 4 1 91.12 94.93 10.24 o 16 4 1 42.01 51.03 11.93 o -15 5 1 10.53 18.38 8.43 o -13 5 1 429.31 394.99 15.79 o -11 5 1 2375.40 2378.90 46.04 o -9 5 1 47.32 52.90 3.89 o -7 5 1 1129.36 1146.56 30.07 o -5 5 1 176.75 195.84 6.30 o -3 5 1 9175.40 10413.66 126.16 o -1 5 1 55.10 72.47 3.25 o 1 5 1 1043.66 1080.17 22.50 o 3 5 1 1280.61 1367.27 19.28 o 5 5 1 43.66 45.89 3.14 o 7 5 1 151.74 148.05 4.77 o 9 5 1 158.92 154.28 7.03 o 11 5 1 1134.60 1124.00 34.89 o 13 5 1 3.67 6.52 5.14 o 15 5 1 0.06 -5.99 6.15 o -16 6 1 276.86 281.65 29.26 o -14 6 1 147.27 144.29 9.66 o -12 6 1 826.31 830.76 25.31 o -10 6 1 599.03 602.21 15.03 o -8 6 1 1677.65 1718.19 32.26 o -6 6 1 237.02 257.67 7.75 o -4 6 1 38.51 34.85 2.49 o -2 6 1 583.30 628.48 10.14 o 0 6 1 789.11 794.60 11.49 o 2 6 1 657.00 701.68 11.16 o 4 6 1 1946.98 2061.32 31.34 o 6 6 1 40.74 31.91 3.07 o 8 6 1 8.33 11.62 5.94 o 10 6 1 624.41 613.19 17.97 o 12 6 1 267.60 253.19 11.69 o 14 6 1 128.88 137.60 14.82 o 16 6 1 61.04 62.09 10.43 o -15 7 1 23.39 49.21 17.28 o -13 7 1 97.68 88.28 8.31 o -11 7 1 36.73 32.58 4.43 o -9 7 1 3.50 2.46 2.82 o -7 7 1 1693.87 1705.79 38.40 o -5 7 1 1064.14 1134.36 23.18 o -3 7 1 90.28 89.53 3.74 o -1 7 1 55.50 57.91 3.85 o 1 7 1 1202.90 1242.52 20.91 o 3 7 1 188.97 172.08 5.26 o 5 7 1 814.65 831.37 16.23 o 7 7 1 72.19 85.41 7.22 o 9 7 1 3551.43 3485.68 63.94 o 11 7 1 38.84 35.45 5.26 o 13 7 1 712.44 737.04 25.27 o 15 7 1 37.55 36.41 12.42 o -14 8 1 72.08 71.48 9.77 o -12 8 1 143.26 146.21 9.15 o -10 8 1 147.43 133.93 6.67 o -8 8 1 727.47 712.16 16.91 o -6 8 1 3.59 10.37 5.16 o -4 8 1 255.84 248.78 7.20 o -2 8 1 887.91 903.27 16.13 o 0 8 1 351.04 396.71 9.25 o 2 8 1 1424.43 1381.77 23.11 o 4 8 1 329.56 293.73 9.83 o 6 8 1 31.27 43.50 6.42 o 8 8 1 210.13 203.05 7.86 o 10 8 1 222.91 215.68 10.94 o 12 8 1 12.87 25.55 5.83 o 14 8 1 27.26 35.80 8.69 o -13 9 1 349.92 399.73 21.12 o -11 9 1 0.54 4.80 3.71 o -9 9 1 912.34 913.81 23.00 o -7 9 1 175.16 203.14 8.00 o -5 9 1 3.13 7.48 3.29 o -3 9 1 461.61 443.65 10.53 o -1 9 1 1030.09 974.52 19.94 o 1 9 1 0.21 0.02 3.08 o 3 9 1 350.46 349.80 9.27 o 5 9 1 143.46 160.95 6.50 o 7 9 1 82.87 73.20 5.18 o 9 9 1 316.25 295.72 10.99 o 11 9 1 14.65 20.30 6.50 o 13 9 1 1.87 6.60 5.43 o -12 10 1 167.11 200.81 14.58 o -10 10 1 19.07 25.44 6.59 o -8 10 1 119.15 104.61 6.85 o -6 10 1 1372.72 1225.33 26.99 o -4 10 1 387.45 366.14 10.40 o -2 10 1 0.73 1.09 2.50 o 0 10 1 2015.76 2056.44 36.77 o 2 10 1 339.81 283.19 8.45 o 4 10 1 272.39 259.48 8.82 o 6 10 1 52.92 43.62 4.78 o 8 10 1 74.72 64.28 9.70 o 10 10 1 49.47 51.10 7.04 o 12 10 1 58.33 64.89 9.55 o -11 11 1 198.78 196.63 26.24 o -9 11 1 31.63 51.54 7.98 o -7 11 1 415.05 337.42 11.93 o -5 11 1 2.39 5.57 3.25 o -3 11 1 1.21 -0.45 3.20 o -1 11 1 2626.10 2506.32 56.84 o 1 11 1 706.80 718.52 21.41 o 3 11 1 172.69 157.63 8.43 o 5 11 1 340.13 320.12 10.77 o 7 11 1 293.74 228.25 10.02 o 9 11 1 97.35 107.74 7.91 o 11 11 1 24.80 19.46 7.57 o -10 12 1 141.38 130.82 16.04 o -8 12 1 11.00 4.64 6.05 o -6 12 1 47.37 42.31 6.19 o -4 12 1 363.65 356.65 13.79 o -2 12 1 25.14 23.10 6.32 o 0 12 1 20.88 30.22 6.73 o 2 12 1 58.31 63.25 6.50 o 4 12 1 134.89 139.53 12.00 o 6 12 1 159.73 182.39 10.72 o 8 12 1 79.91 84.33 10.42 o 10 12 1 24.63 28.70 9.00 o -9 13 1 3.16 6.32 8.98 o -7 13 1 149.81 152.40 13.98 o -5 13 1 24.07 18.35 5.97 o -3 13 1 46.47 53.36 6.49 o -1 13 1 89.19 97.19 9.49 o 1 13 1 152.34 158.38 9.68 o 3 13 1 456.86 434.05 17.46 o 5 13 1 15.63 15.06 6.05 o 7 13 1 4.66 12.19 10.46 o -6 14 1 72.10 76.65 15.79 o -4 14 1 124.68 140.89 16.24 o -2 14 1 11.83 8.35 10.02 o 0 14 1 75.94 80.77 10.55 o 2 14 1 0.79 -5.05 6.54 o 4 14 1 37.77 93.66 22.61 o 6 14 1 23.30 9.47 7.17 o -3 15 1 11.35 15.41 10.51 o -1 15 1 75.07 97.84 15.03 o 1 15 1 1.42 -3.37 8.77 o -16 0 2 27.67 21.46 13.11 o -14 0 2 69.71 54.19 24.25 o -12 0 2 372.88 399.75 18.04 o -10 0 2 163.33 161.70 14.91 o -8 0 2 947.03 1050.85 32.44 o -6 0 2 3388.71 3460.48 67.16 o -4 0 2 1073.32 1023.97 19.22 o -2 0 2 9758.74 10569.55 156.40 o 0 0 2 23891.52 23918.18 325.26 o 2 0 2 8015.07 8169.23 121.87 o 4 0 2 5369.14 5139.61 78.82 o 6 0 2 3617.27 3790.35 59.96 o 8 0 2 410.27 468.59 21.01 o 10 0 2 30.40 27.17 7.69 o 12 0 2 103.36 104.08 12.88 o 14 0 2 1489.13 1437.14 70.94 o 16 0 2 8.30 -4.95 9.54 o -17 1 2 137.88 118.85 12.11 o -15 1 2 54.78 47.35 8.27 o -13 1 2 638.25 624.58 17.19 o -11 1 2 81.27 74.66 5.99 o -9 1 2 123.30 112.47 6.42 o -7 1 2 5411.27 5881.17 83.67 o -5 1 2 981.02 947.37 13.94 o -3 1 2 677.53 694.66 11.43 o -1 1 2 10300.57 10798.50 146.74 o 1 1 2 32756.82 31827.23 321.84 o 3 1 2 576.81 482.83 11.09 o 5 1 2 500.47 406.11 11.34 o 7 1 2 50.27 47.13 2.75 o 9 1 2 25.54 25.06 5.11 o 11 1 2 82.23 80.92 8.05 o 13 1 2 299.76 288.78 16.00 o 15 1 2 0.52 -2.09 6.13 o -16 2 2 49.66 71.97 10.21 o -14 2 2 469.64 481.92 18.04 o -12 2 2 71.81 77.95 5.95 o -10 2 2 76.91 104.22 5.31 o -8 2 2 110.74 105.67 4.50 o -6 2 2 325.58 306.41 8.11 o -4 2 2 4348.46 4523.16 63.85 o -2 2 2 4052.31 4052.26 47.60 o 0 2 2 8335.72 7945.56 74.31 o 2 2 2 12572.94 12617.57 141.12 o 4 2 2 110.01 87.51 3.27 o 6 2 2 1452.68 1439.26 24.33 o 8 2 2 0.81 1.08 2.46 o 10 2 2 987.31 949.87 29.39 o 12 2 2 75.63 86.15 8.81 o 14 2 2 40.14 54.21 9.07 o 16 2 2 14.86 7.60 7.23 o -17 3 2 62.00 61.66 10.90 o -15 3 2 0.89 -0.16 5.01 o -13 3 2 1050.56 921.31 26.09 o -11 3 2 232.94 217.05 12.04 o -9 3 2 56.91 49.71 4.80 o -7 3 2 110.57 150.25 7.76 o -5 3 2 67.18 74.39 2.95 o -3 3 2 778.28 655.08 18.46 o -1 3 2 30.33 28.80 0.78 o 1 3 2 2342.37 2360.50 26.56 o 3 3 2 1025.24 978.64 15.70 o 5 3 2 681.79 654.20 13.64 o 7 3 2 1361.52 1338.04 30.04 o 9 3 2 24.34 17.97 3.15 o 11 3 2 19.59 20.56 5.71 o 13 3 2 23.37 10.83 5.97 o 15 3 2 0.87 1.98 7.56 o -16 4 2 83.50 91.18 11.29 o -14 4 2 26.57 26.84 7.50 o -12 4 2 590.22 576.03 15.69 o -10 4 2 216.25 189.11 7.37 o -8 4 2 1.21 2.38 2.21 o -6 4 2 228.68 242.45 6.55 o -4 4 2 81.86 99.63 4.45 o -2 4 2 1965.48 1851.80 20.65 o 0 4 2 0.02 4.66 1.63 o 2 4 2 281.80 305.17 9.95 o 4 4 2 490.39 469.40 10.16 o 6 4 2 48.08 59.32 3.48 o 8 4 2 3135.74 3092.41 73.43 o 10 4 2 182.10 175.78 8.69 o 12 4 2 149.09 151.72 10.37 o 14 4 2 8.53 6.00 6.57 o 16 4 2 128.47 150.82 14.52 o -15 5 2 115.99 117.81 10.87 o -13 5 2 16.95 15.18 5.24 o -11 5 2 947.04 910.09 23.23 o -9 5 2 1016.18 1004.74 24.53 o -7 5 2 671.97 703.97 17.53 o -5 5 2 20.33 19.65 1.87 o -3 5 2 912.04 1018.30 33.79 o -1 5 2 2560.43 2644.10 39.19 o 1 5 2 0.12 -0.49 1.21 o 3 5 2 2625.59 2845.34 47.84 o 5 5 2 1334.33 1319.44 21.33 o 7 5 2 2.15 1.83 2.23 o 9 5 2 1.38 6.82 7.41 o 11 5 2 52.54 57.06 5.38 o 13 5 2 27.28 37.21 7.43 o 15 5 2 0.78 6.63 7.11 o -16 6 2 2.14 7.00 8.22 o -14 6 2 377.50 379.99 19.90 o -12 6 2 4.82 4.74 3.31 o -10 6 2 353.34 320.99 10.16 o -8 6 2 76.84 77.93 4.32 o -6 6 2 370.83 373.14 8.41 o -4 6 2 2629.65 2882.25 60.71 o -2 6 2 50.22 30.84 1.53 o 0 6 2 437.60 446.85 13.11 o 2 6 2 676.30 643.23 16.39 o 4 6 2 49.00 64.84 3.95 o 6 6 2 936.56 942.75 23.66 o 8 6 2 95.99 81.27 4.88 o 10 6 2 251.10 249.13 11.05 o 12 6 2 279.62 273.26 12.02 o 14 6 2 189.95 202.75 15.02 o -15 7 2 18.15 18.82 8.03 o -13 7 2 1.78 2.10 5.36 o -11 7 2 0.52 -2.03 3.41 o -9 7 2 206.28 226.44 8.09 o -7 7 2 268.47 256.31 7.37 o -5 7 2 46.60 44.98 3.69 o -3 7 2 180.73 189.31 4.51 o -1 7 2 214.14 228.07 10.59 o 1 7 2 84.45 94.05 5.87 o 3 7 2 795.00 819.45 15.92 o 5 7 2 93.21 99.59 4.82 o 7 7 2 88.17 86.94 4.90 o 9 7 2 191.02 179.39 10.66 o 11 7 2 5.97 1.09 4.03 o 13 7 2 45.94 54.20 8.45 o -14 8 2 86.91 103.39 12.07 o -12 8 2 42.20 48.30 6.32 o -10 8 2 0.05 2.08 3.63 o -8 8 2 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