#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:10:02 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180973 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/53/2205317.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_2205317_Fobs loop_ _publ_author_name 'Nagaraj, Basavegowda' 'Narasegowda, Rajenahally S.' 'Yathirajan, Hemmige S.' 'Gaonkar, Santhosh L.' 'Bolte, Michael' _publ_section_title ; 5-[4'-(Bromomethyl)biphenyl-2-yl]-2-trityl-2H-tetrazole ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o767 _journal_page_last o768 _journal_volume 61 _journal_year 2005 _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 102.263 _cell_angle_gamma 90.000 _cell_length_a 10.6150 _cell_length_b 14.9140 _cell_length_c 17.3961 _exptl_crystal_F_000 1144.00 _reflns_d_resolution_high 0.8276 _cod_data_source_file nc6024Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' yat21 in P21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 273.62 _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 13182.50 12269.96 62.83 o 4 0 0 13057.37 12101.14 105.86 o 6 0 0 1830.62 1975.06 22.31 o 8 0 0 7773.52 7626.46 28.77 o 10 0 0 581.16 709.56 23.47 o 12 0 0 9.71 25.91 24.65 o 2 1 0 9.23 28.30 13.34 o 3 1 0 12534.42 11869.67 76.52 o 4 1 0 17.70 33.45 13.26 o 5 1 0 3967.93 3966.83 16.06 o 6 1 0 121.99 160.75 13.46 o 7 1 0 1501.23 1521.56 14.45 o 8 1 0 612.52 615.80 15.16 o 9 1 0 1634.78 1682.96 25.96 o 10 1 0 1270.40 1223.43 19.90 o 11 1 0 759.52 726.75 20.27 o 12 1 0 0.00 -12.11 23.58 o 2 2 0 5734.92 5675.69 36.47 o 3 2 0 658.67 705.91 14.49 o 4 2 0 7379.10 6960.44 29.74 o 5 2 0 2.90 14.87 13.98 o 6 2 0 12.87 50.93 13.88 o 7 2 0 1.45 18.11 13.74 o 8 2 0 533.69 484.32 14.84 o 9 2 0 667.72 666.20 16.95 o 10 2 0 147.57 185.85 23.50 o 11 2 0 218.38 250.52 25.31 o 12 2 0 395.62 369.97 30.03 o 1 3 0 28267.40 23953.32 217.20 o 2 3 0 12953.92 12067.09 78.16 o 3 3 0 2783.30 2355.60 16.25 o 4 3 0 16.36 27.49 14.33 o 5 3 0 3264.24 3414.69 23.36 o 6 3 0 1613.94 1719.17 15.02 o 7 3 0 820.01 841.02 13.95 o 8 3 0 162.58 168.90 15.62 o 9 3 0 64.01 90.81 17.21 o 10 3 0 219.87 267.46 22.80 o 11 3 0 421.13 436.04 30.12 o 12 3 0 19.27 27.26 20.63 o 0 4 0 1618.82 1246.79 29.71 o 1 4 0 1250.32 1179.42 17.72 o 2 4 0 4501.25 4481.00 51.10 o 3 4 0 5298.80 5342.05 38.58 o 4 4 0 1060.62 809.92 14.94 o 5 4 0 5954.36 6671.49 35.24 o 6 4 0 540.79 578.03 15.26 o 7 4 0 370.54 478.57 14.81 o 8 4 0 3547.60 3450.43 23.38 o 9 4 0 351.61 411.58 21.31 o 10 4 0 108.14 101.48 23.47 o 11 4 0 22.48 66.96 28.13 o 12 4 0 509.25 479.65 21.15 o 1 5 0 13377.67 12734.65 113.28 o 2 5 0 124.39 250.70 15.74 o 3 5 0 1610.09 1438.05 15.81 o 4 5 0 333.63 375.83 15.19 o 5 5 0 495.42 447.74 14.46 o 6 5 0 1959.80 2142.07 18.03 o 7 5 0 412.75 414.09 15.81 o 8 5 0 191.37 176.64 17.39 o 9 5 0 426.03 394.35 22.07 o 10 5 0 386.46 432.95 21.80 o 11 5 0 50.75 33.47 23.04 o 12 5 0 37.19 32.62 31.88 o 0 6 0 7743.64 6942.40 44.48 o 1 6 0 5499.61 5266.86 32.54 o 2 6 0 2346.74 2404.43 18.40 o 3 6 0 8805.87 9173.53 44.10 o 4 6 0 3968.53 3783.93 36.97 o 5 6 0 3128.47 3292.65 16.92 o 6 6 0 806.43 967.15 16.23 o 7 6 0 87.07 105.22 18.17 o 8 6 0 15.27 31.75 17.37 o 9 6 0 307.37 375.27 18.04 o 10 6 0 26.77 4.53 19.51 o 11 6 0 9.60 49.50 20.61 o 1 7 0 1350.85 1253.10 17.31 o 2 7 0 965.19 831.58 16.34 o 3 7 0 837.36 895.82 16.03 o 4 7 0 53.51 84.85 15.84 o 5 7 0 41.08 59.36 16.25 o 6 7 0 540.56 568.44 16.53 o 7 7 0 1977.56 1993.07 18.55 o 8 7 0 128.13 154.08 18.13 o 9 7 0 1678.52 1514.12 20.65 o 10 7 0 791.67 833.25 21.01 o 11 7 0 37.65 34.08 23.78 o 0 8 0 23113.71 23496.04 131.19 o 1 8 0 423.82 304.87 16.17 o 2 8 0 1496.14 1718.53 18.06 o 3 8 0 690.91 577.25 15.58 o 4 8 0 2536.43 2346.61 17.95 o 5 8 0 1219.01 1280.20 17.12 o 6 8 0 183.42 165.97 17.83 o 7 8 0 1130.82 1121.06 18.96 o 8 8 0 492.98 458.32 20.63 o 9 8 0 70.04 86.01 19.83 o 10 8 0 397.51 345.57 21.12 o 11 8 0 3.61 20.02 23.83 o 1 9 0 112.55 110.58 15.54 o 2 9 0 8564.50 8502.94 92.87 o 3 9 0 1526.60 1589.93 16.29 o 4 9 0 137.36 136.82 15.29 o 5 9 0 1294.38 1281.39 20.67 o 6 9 0 1122.27 1158.17 18.94 o 7 9 0 433.04 408.19 19.63 o 8 9 0 714.48 694.34 17.79 o 9 9 0 13.52 39.16 21.63 o 10 9 0 87.55 107.43 21.51 o 0 10 0 1605.66 1645.34 25.55 o 1 10 0 441.40 429.40 19.72 o 2 10 0 335.76 351.43 15.97 o 3 10 0 14.81 18.89 26.23 o 4 10 0 70.22 71.74 24.45 o 5 10 0 16.27 16.18 18.02 o 6 10 0 649.47 708.20 18.38 o 7 10 0 1245.82 1188.85 23.37 o 8 10 0 1793.86 1617.05 20.40 o 9 10 0 611.07 592.75 23.77 o 10 10 0 2.86 24.10 24.47 o 1 11 0 595.29 653.33 19.46 o 2 11 0 3539.35 3519.87 20.12 o 3 11 0 1091.49 1061.41 18.32 o 4 11 0 97.45 118.84 21.28 o 5 11 0 11.68 13.89 18.56 o 6 11 0 1156.47 1212.18 20.14 o 7 11 0 215.82 235.97 20.72 o 8 11 0 286.40 272.85 21.06 o 9 11 0 2.02 53.26 20.91 o 0 12 0 544.39 522.59 25.38 o 1 12 0 126.26 182.50 17.47 o 2 12 0 358.08 411.00 23.74 o 3 12 0 5951.74 6066.58 43.49 o 4 12 0 117.83 149.27 21.39 o 5 12 0 2358.20 2337.92 34.62 o 6 12 0 49.93 43.13 35.47 o 7 12 0 151.80 179.42 20.99 o 8 12 0 17.06 60.72 23.40 o 9 12 0 152.94 185.90 22.80 o 1 13 0 2.86 42.90 16.94 o 2 13 0 1365.09 1293.98 28.16 o 3 13 0 14.50 19.74 17.69 o 4 13 0 92.21 110.13 17.28 o 5 13 0 389.28 365.56 26.88 o 6 13 0 1484.20 1479.50 21.62 o 7 13 0 83.78 113.69 19.95 o 8 13 0 152.90 139.84 23.09 o 0 14 0 1748.31 1770.99 27.72 o 1 14 0 550.84 556.78 17.49 o 2 14 0 24.61 68.49 17.53 o 3 14 0 1072.21 1086.91 17.34 o 4 14 0 1.81 12.78 16.65 o 5 14 0 466.09 543.18 20.72 o 6 14 0 220.34 195.89 18.14 o 7 14 0 20.14 14.77 20.03 o 1 15 0 97.10 117.48 23.29 o 2 15 0 808.59 820.43 18.79 o 3 15 0 1.28 43.07 19.02 o 4 15 0 187.54 176.10 17.20 o 5 15 0 42.10 65.96 16.78 o 6 15 0 242.73 238.20 17.45 o 0 16 0 8.06 12.48 29.21 o 1 16 0 516.41 516.62 25.01 o 2 16 0 209.71 229.38 16.70 o 3 16 0 603.16 553.95 18.54 o 4 16 0 495.10 462.82 16.75 o 5 16 0 458.42 473.71 18.39 o 1 17 0 1.58 32.22 17.81 o 2 17 0 605.44 687.56 17.19 o 3 17 0 125.59 131.19 16.36 o 4 17 0 2.49 40.67 31.18 o -11 0 1 1670.74 1539.68 39.87 o -9 0 1 9381.29 9405.29 50.84 o -7 0 1 1074.59 1133.43 25.13 o -5 0 1 8467.73 8219.86 58.04 o -3 0 1 5763.92 5643.20 33.35 o 3 0 1 3002.75 2602.67 22.59 o 5 0 1 236.86 179.74 19.12 o 7 0 1 1031.35 1048.79 19.56 o 9 0 1 8233.18 8317.57 31.48 o 11 0 1 520.43 485.43 28.51 o -12 1 1 69.37 99.65 27.80 o -11 1 1 121.28 125.32 21.06 o -10 1 1 137.25 130.83 17.86 o -9 1 1 0.13 41.14 15.84 o -8 1 1 1222.84 1329.28 14.71 o -7 1 1 0.69 38.83 14.17 o -6 1 1 4713.92 4676.44 16.36 o -5 1 1 73.20 85.60 14.03 o -4 1 1 4282.74 4357.63 18.45 o -3 1 1 83.35 102.08 14.10 o -2 1 1 33698.37 28991.48 134.83 o 2 1 1 16709.71 14900.98 71.12 o 3 1 1 445.51 458.53 14.57 o 4 1 1 614.70 637.78 14.11 o 5 1 1 217.88 258.87 14.06 o 6 1 1 3746.61 3716.45 15.48 o 7 1 1 540.64 570.44 13.96 o 8 1 1 1976.68 1967.61 19.52 o 9 1 1 2324.19 2291.31 17.73 o 10 1 1 389.14 391.31 16.98 o 11 1 1 21.29 35.61 17.93 o 12 1 1 107.51 167.49 20.26 o -12 2 1 115.39 119.93 20.15 o -11 2 1 17.60 -10.67 28.20 o -10 2 1 69.07 96.85 23.80 o -9 2 1 2602.82 2643.84 17.57 o -8 2 1 653.16 732.14 14.70 o -7 2 1 2851.11 2899.06 18.06 o -6 2 1 486.94 527.85 13.49 o -5 2 1 856.27 648.13 13.64 o -4 2 1 410.98 384.56 13.67 o -3 2 1 1537.04 1445.44 15.11 o -2 2 1 2709.47 2676.11 20.95 o 1 2 1 3279.59 2907.39 36.58 o 2 2 1 11433.67 11041.76 73.83 o 3 2 1 1125.96 967.96 15.97 o 4 2 1 2.27 8.33 14.13 o 5 2 1 639.10 547.38 15.07 o 6 2 1 638.97 723.53 14.76 o 7 2 1 817.24 814.70 14.78 o 8 2 1 137.29 131.91 15.73 o 9 2 1 164.88 214.05 19.28 o 10 2 1 112.21 104.60 22.82 o 11 2 1 183.62 160.00 23.53 o 12 2 1 98.89 86.34 23.32 o -12 3 1 62.65 76.55 21.13 o -11 3 1 674.33 726.28 28.74 o -10 3 1 247.21 271.96 30.13 o -9 3 1 759.43 778.71 20.25 o -8 3 1 6.16 27.40 15.34 o -7 3 1 13.11 24.22 13.49 o -6 3 1 527.52 388.37 13.79 o -5 3 1 469.98 517.29 14.70 o -4 3 1 4169.10 4412.34 22.49 o -3 3 1 6412.65 6348.42 25.95 o -2 3 1 6466.87 5770.15 45.40 o -1 3 1 4873.62 4677.84 70.02 o 0 3 1 8442.26 7431.92 83.46 o 1 3 1 2357.97 2511.34 18.55 o 2 3 1 2972.51 2558.35 20.62 o 3 3 1 254.70 330.82 14.81 o 4 3 1 676.94 668.48 15.59 o 5 3 1 2399.99 2848.00 23.86 o 6 3 1 5036.01 5060.07 24.49 o 7 3 1 2.03 27.69 14.22 o 8 3 1 1.14 15.43 15.83 o 9 3 1 1076.38 1097.71 22.24 o 10 3 1 2404.70 2354.17 24.92 o 11 3 1 38.52 67.22 25.61 o 12 3 1 131.37 145.45 18.86 o -12 4 1 552.82 515.99 21.56 o -11 4 1 31.69 29.20 33.82 o -10 4 1 70.59 69.23 20.32 o -9 4 1 1659.09 1720.25 20.12 o -8 4 1 1209.18 1267.54 15.73 o -7 4 1 314.19 354.71 14.20 o -6 4 1 1110.00 1267.93 15.27 o -5 4 1 8006.22 8300.24 32.66 o -4 4 1 1475.66 1557.65 15.27 o -3 4 1 4246.70 4206.39 46.30 o -2 4 1 633.99 700.18 16.04 o -1 4 1 28181.13 24767.35 247.13 o 0 4 1 2463.52 2060.60 21.18 o 1 4 1 13088.17 11993.01 62.03 o 2 4 1 15.96 27.62 15.20 o 3 4 1 20936.30 20530.58 193.26 o 4 4 1 865.06 857.13 15.97 o 5 4 1 1243.10 1155.59 16.01 o 6 4 1 27.12 57.70 14.62 o 7 4 1 3416.97 3623.13 27.36 o 8 4 1 69.88 67.80 17.43 o 9 4 1 31.79 39.01 23.64 o 10 4 1 4.24 73.36 19.13 o 11 4 1 8.99 28.30 20.92 o 12 4 1 9.20 8.97 17.66 o -12 5 1 27.90 34.55 23.75 o -11 5 1 9.13 36.38 40.88 o -10 5 1 430.19 384.84 17.40 o -9 5 1 67.71 56.60 21.86 o -8 5 1 180.60 188.59 17.34 o -7 5 1 29.27 55.89 15.20 o -6 5 1 2970.57 2986.68 23.10 o -5 5 1 126.10 159.66 14.52 o -4 5 1 9.58 19.55 15.55 o -3 5 1 1778.44 1619.69 17.06 o -2 5 1 2646.43 2362.06 21.81 o -1 5 1 319.25 257.68 18.42 o 0 5 1 360.21 323.88 18.36 o 1 5 1 2081.37 1779.29 18.69 o 2 5 1 3356.42 2960.36 24.44 o 3 5 1 2593.45 2606.73 20.88 o 4 5 1 524.43 594.13 15.23 o 5 5 1 17.39 7.85 14.77 o 6 5 1 1238.69 1117.93 16.59 o 7 5 1 158.76 181.25 17.50 o 8 5 1 35.09 74.94 18.13 o 9 5 1 1550.30 1432.72 19.24 o 10 5 1 1106.17 1105.79 19.46 o 11 5 1 26.31 25.20 19.80 o -11 6 1 634.11 646.18 36.41 o -10 6 1 58.13 69.73 19.62 o -9 6 1 200.91 213.07 18.34 o -8 6 1 64.53 67.05 19.94 o -7 6 1 488.53 513.51 18.10 o -6 6 1 16.21 23.98 15.25 o -5 6 1 3819.96 3879.80 30.60 o -4 6 1 163.83 234.56 15.94 o -3 6 1 1814.06 1873.92 17.44 o -2 6 1 1315.00 1391.70 16.65 o -1 6 1 838.53 626.06 17.49 o 0 6 1 96.26 69.60 17.95 o 1 6 1 16.11 40.42 16.02 o 2 6 1 276.44 337.35 15.06 o 3 6 1 555.68 478.73 15.25 o 4 6 1 28.23 74.87 14.68 o 5 6 1 2953.63 3220.18 36.03 o 6 6 1 0.15 27.51 15.62 o 7 6 1 634.15 545.11 18.01 o 8 6 1 2689.20 2641.33 18.01 o 9 6 1 182.07 213.75 17.85 o 10 6 1 5.89 -4.83 19.82 o 11 6 1 145.01 135.22 19.37 o -11 7 1 212.33 278.40 28.26 o -10 7 1 80.07 103.93 21.64 o -9 7 1 1481.44 1410.23 20.17 o -8 7 1 1670.58 1611.53 17.29 o -7 7 1 2732.54 2858.88 24.06 o -6 7 1 245.14 218.40 15.97 o -5 7 1 63.18 84.84 16.37 o -4 7 1 1510.64 1587.21 17.91 o -3 7 1 4477.32 4588.47 43.35 o -2 7 1 4943.78 4735.62 18.84 o -1 7 1 11925.64 12281.23 79.64 o 0 7 1 334.20 327.10 17.95 o 1 7 1 7944.47 7710.35 33.17 o 2 7 1 6853.21 7031.05 70.98 o 3 7 1 190.76 178.29 14.97 o 4 7 1 2144.49 2286.26 19.56 o 5 7 1 1401.76 1489.59 16.72 o 6 7 1 2032.00 2062.27 21.48 o 7 7 1 196.12 213.52 19.65 o 8 7 1 12.02 14.72 24.51 o 9 7 1 27.15 15.06 19.27 o 10 7 1 1549.88 1447.29 30.38 o 11 7 1 275.92 177.49 20.66 o -11 8 1 266.99 226.08 35.46 o -10 8 1 68.09 93.23 21.61 o -9 8 1 1293.78 1125.54 24.90 o -8 8 1 16.91 40.35 18.10 o -7 8 1 27.33 35.89 17.00 o -6 8 1 380.63 408.78 18.20 o -5 8 1 2023.78 2046.23 23.21 o -4 8 1 3472.93 3455.99 25.50 o -3 8 1 156.77 199.68 16.37 o -2 8 1 3628.11 3729.56 21.24 o -1 8 1 7341.21 7497.58 49.75 o 0 8 1 2157.20 1965.13 18.05 o 1 8 1 68.47 58.31 16.22 o 2 8 1 119.93 166.82 16.83 o 3 8 1 914.84 927.87 18.73 o 4 8 1 1424.49 1402.39 17.70 o 5 8 1 739.89 731.77 15.11 o 6 8 1 611.40 567.34 16.69 o 7 8 1 1768.49 1685.24 18.04 o 8 8 1 154.42 212.68 19.05 o 9 8 1 404.51 356.35 19.69 o 10 8 1 39.86 74.82 22.08 o 11 8 1 279.47 227.64 38.54 o -10 9 1 274.70 285.76 17.96 o -9 9 1 1.39 -17.43 22.71 o -8 9 1 161.62 188.47 18.60 o -7 9 1 1316.91 1396.13 21.10 o -6 9 1 2290.07 2201.72 31.93 o -5 9 1 3.45 9.60 19.37 o -4 9 1 263.53 290.33 16.14 o -3 9 1 1101.95 995.38 16.77 o -2 9 1 3444.09 3396.59 18.42 o -1 9 1 304.35 242.73 15.56 o 0 9 1 336.06 376.87 16.12 o 1 9 1 1217.89 1093.99 16.46 o 2 9 1 5370.64 5487.17 39.88 o 3 9 1 1355.97 1391.36 19.10 o 4 9 1 2.25 33.60 17.14 o 5 9 1 1214.34 1183.32 17.49 o 6 9 1 1377.46 1397.43 17.32 o 7 9 1 684.78 710.29 18.22 o 8 9 1 72.12 69.81 19.33 o 9 9 1 384.47 445.62 21.43 o 10 9 1 148.59 199.43 47.91 o -10 10 1 22.15 23.59 19.33 o -9 10 1 428.18 387.26 19.34 o -8 10 1 8.03 27.22 18.71 o -7 10 1 82.15 44.29 23.22 o -6 10 1 1067.95 1097.92 18.43 o -5 10 1 186.56 210.15 20.21 o -4 10 1 2086.03 2034.74 20.34 o -3 10 1 157.69 195.11 19.38 o -2 10 1 2943.99 2835.84 18.43 o -1 10 1 846.53 794.21 17.36 o 0 10 1 5432.88 5102.62 33.93 o 1 10 1 4789.85 5026.52 46.07 o 2 10 1 1854.73 1991.02 17.59 o 3 10 1 616.37 668.27 20.11 o 4 10 1 1616.21 1677.18 22.78 o 5 10 1 12.43 18.80 15.62 o 6 10 1 1547.69 1590.20 17.38 o 7 10 1 13.52 38.30 17.58 o 8 10 1 1658.94 1679.11 19.85 o 9 10 1 109.66 146.77 20.78 o 10 10 1 0.55 16.61 23.33 o -10 11 1 16.71 5.89 66.56 o -9 11 1 72.17 75.69 19.90 o -8 11 1 22.00 37.41 23.79 o -7 11 1 133.25 185.43 32.60 o -6 11 1 33.68 16.01 18.74 o -5 11 1 36.32 70.92 24.64 o -4 11 1 303.24 296.48 18.99 o -3 11 1 273.97 279.57 18.08 o -2 11 1 1422.92 1447.40 15.78 o -1 11 1 18.29 58.55 17.90 o 0 11 1 300.04 359.02 17.55 o 1 11 1 2296.69 2272.45 25.46 o 2 11 1 83.45 99.99 18.04 o 3 11 1 215.22 253.96 20.11 o 4 11 1 1213.38 1174.22 22.96 o 5 11 1 1016.69 1037.29 23.00 o 6 11 1 4055.93 3801.16 43.57 o 7 11 1 843.25 832.35 24.39 o 8 11 1 80.53 86.47 20.35 o 9 11 1 338.40 329.88 21.32 o -9 12 1 202.29 173.29 20.14 o -8 12 1 65.84 64.11 23.44 o -7 12 1 68.53 46.53 24.14 o -6 12 1 1200.92 1210.91 22.87 o -5 12 1 480.53 476.45 20.24 o -4 12 1 253.80 230.59 19.21 o -3 12 1 695.99 765.76 21.48 o -2 12 1 1156.80 1115.00 18.25 o -1 12 1 795.86 786.29 17.83 o 0 12 1 4027.01 3811.26 58.11 o 1 12 1 1409.95 1446.93 19.25 o 2 12 1 93.16 124.27 17.98 o 3 12 1 6.28 60.43 18.20 o 4 12 1 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