#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/78/2017883.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2017883_Fobs loop_ _publ_author_name 'Danielraj, Paulraj' 'Varghese, Babu' 'Sankararaman, S.' _publ_section_title ; 2,6-Bis(1-benzyl-1H-1,2,3-triazol-4-yl)pyridine and its octahedral copper complex ; _journal_coeditor_code FG3196 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m366 _journal_page_last m370 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 88.560 _cell_angle_beta 84.760 _cell_angle_gamma 87.360 _cell_length_a 8.2990 _cell_length_b 12.9560 _cell_length_c 14.5200 _exptl_crystal_F_000 738.00 _reflns_d_resolution_high 0.7460 _[local]_cod_data_source_file fg3196IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' new in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 221.34 _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' 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 1 0 0 48.12 68.95 7.39 o 2 0 0 29.01 47.21 13.70 o 3 0 0 6.20 0.63 14.06 o 4 0 0 65.42 86.83 13.77 o 5 0 0 1035.08 1050.87 39.40 o 6 0 0 89.86 122.36 28.57 o -8 1 0 259.11 281.38 34.55 o -5 1 0 389.10 283.19 29.22 o -4 1 0 48.49 63.12 17.10 o -3 1 0 118.95 112.50 16.04 o -2 1 0 48992.84 50290.58 1264.04 o 1 1 0 1604.31 1367.65 29.02 o 2 1 0 4283.44 4444.03 138.33 o 3 1 0 5.58 2.43 10.03 o 4 1 0 2721.42 2768.59 70.81 o 5 1 0 2081.86 2155.49 61.08 o 6 1 0 684.22 670.09 49.69 o 7 1 0 71.98 63.89 13.82 o 8 1 0 306.33 390.01 29.87 o -8 2 0 115.60 196.74 28.52 o -7 2 0 92.50 112.20 24.74 o -6 2 0 1.45 -18.05 20.72 o -5 2 0 34.54 48.28 18.86 o -4 2 0 1061.47 953.54 45.26 o -3 2 0 3303.94 3343.21 99.73 o -1 2 0 773.93 767.38 15.32 o 0 2 0 860.10 916.70 23.23 o 1 2 0 151.61 201.12 5.21 o 2 2 0 67.30 95.60 6.80 o 3 2 0 6748.68 6386.16 101.46 o 4 2 0 1977.99 1972.76 40.40 o 5 2 0 1100.32 992.71 31.44 o 6 2 0 266.68 259.52 18.55 o 7 2 0 106.06 77.74 18.88 o 8 2 0 83.84 71.26 52.18 o 9 2 0 115.29 133.12 45.67 o -10 3 0 6.67 32.69 22.73 o -7 3 0 373.88 412.65 31.89 o -6 3 0 31.13 20.92 34.42 o -5 3 0 497.35 565.43 22.69 o -4 3 0 4201.63 4451.28 87.07 o -3 3 0 3456.53 3395.65 64.26 o -2 3 0 15772.33 15995.51 279.00 o -1 3 0 3.94 18.10 5.08 o 0 3 0 1573.33 1498.41 16.12 o 1 3 0 1138.58 1195.42 15.06 o 2 3 0 1184.85 1238.56 18.17 o 3 3 0 1518.91 1490.01 26.84 o 4 3 0 520.18 510.44 20.85 o 5 3 0 165.63 185.60 17.26 o 6 3 0 210.11 160.93 18.08 o 7 3 0 18.33 7.45 17.30 o 8 3 0 40.45 14.53 31.48 o 9 3 0 238.26 389.76 57.94 o -10 4 0 23.99 5.18 24.69 o -9 4 0 10.21 17.40 21.42 o -8 4 0 69.96 51.78 14.22 o -7 4 0 159.28 166.71 15.13 o -6 4 0 1.68 -8.62 9.11 o -5 4 0 1299.85 1292.86 28.84 o -4 4 0 4824.64 4848.53 77.12 o -3 4 0 0.54 -7.85 7.85 o -2 4 0 3249.74 2815.68 37.30 o -1 4 0 8.86 1.51 4.92 o 0 4 0 2749.67 3036.56 29.53 o 1 4 0 9314.12 9525.76 86.61 o 2 4 0 948.78 917.58 18.14 o 3 4 0 2760.13 2955.37 36.71 o 4 4 0 40.63 48.11 13.35 o 5 4 0 847.06 912.15 36.13 o 6 4 0 1107.48 1066.65 106.22 o 7 4 0 60.02 23.93 23.66 o 8 4 0 0.70 6.19 33.49 o 9 4 0 253.46 267.86 54.62 o 10 4 0 17.52 5.68 45.51 o -10 5 0 16.07 57.23 29.02 o -9 5 0 17.21 2.97 24.04 o -8 5 0 107.20 120.40 25.55 o -7 5 0 447.90 471.68 25.63 o -6 5 0 2070.89 1965.26 42.16 o -5 5 0 644.62 651.91 22.38 o -4 5 0 862.01 705.79 26.78 o -3 5 0 678.05 709.76 23.75 o -2 5 0 2272.44 2355.74 30.52 o -1 5 0 199.26 243.35 10.63 o 0 5 0 1668.19 1821.65 20.86 o 1 5 0 4367.35 4551.93 45.73 o 2 5 0 1195.68 1219.32 17.14 o 3 5 0 3044.08 3031.26 42.53 o 4 5 0 248.14 205.24 11.43 o 5 5 0 75.68 85.65 17.78 o 6 5 0 541.96 521.81 31.97 o 7 5 0 262.52 259.10 44.66 o 8 5 0 78.73 98.92 42.45 o 9 5 0 68.74 30.93 40.43 o 10 5 0 189.18 246.63 61.21 o -10 6 0 94.82 95.55 35.51 o -9 6 0 42.57 43.25 30.07 o -8 6 0 24.21 32.74 26.05 o -7 6 0 606.53 643.69 46.57 o -6 6 0 439.00 377.19 19.84 o -5 6 0 44.55 23.07 10.85 o -4 6 0 63.80 62.14 16.72 o -3 6 0 68.20 53.92 11.62 o -2 6 0 1043.01 982.32 24.38 o -1 6 0 935.79 944.89 17.05 o 0 6 0 940.59 1097.04 16.03 o 1 6 0 1897.46 1829.91 25.93 o 2 6 0 2268.29 2110.88 26.24 o 3 6 0 828.54 847.29 19.14 o 4 6 0 600.62 519.56 49.17 o 5 6 0 294.42 295.58 19.03 o 6 6 0 580.08 605.13 37.49 o 7 6 0 95.39 136.64 41.59 o 8 6 0 94.00 40.13 39.83 o 9 6 0 98.38 111.45 47.68 o 10 6 0 197.50 232.85 62.46 o -9 7 0 232.47 216.66 40.74 o -8 7 0 97.08 100.68 33.90 o -7 7 0 22.63 18.46 27.06 o -6 7 0 147.84 151.17 20.85 o -5 7 0 51.54 8.67 17.53 o -4 7 0 785.00 776.88 29.52 o -3 7 0 0.56 -3.81 7.04 o -2 7 0 6.22 -8.03 8.37 o -1 7 0 1765.56 1670.89 27.01 o 0 7 0 23.67 7.64 6.00 o 1 7 0 2737.83 2679.32 32.52 o 2 7 0 789.25 780.92 15.79 o 3 7 0 16.40 4.68 8.28 o 4 7 0 505.27 506.81 21.65 o 5 7 0 9.75 -2.76 10.86 o 6 7 0 1.25 44.56 32.79 o 7 7 0 417.17 443.12 59.34 o 8 7 0 237.00 333.74 57.94 o 9 7 0 190.28 232.50 58.74 o 10 7 0 48.65 34.70 53.21 o -9 8 0 136.62 144.84 41.84 o -8 8 0 31.86 72.87 35.61 o -7 8 0 57.70 60.80 31.73 o -6 8 0 126.00 156.66 34.85 o -5 8 0 222.99 231.54 24.04 o -4 8 0 101.29 113.15 28.82 o -3 8 0 83.62 80.63 10.31 o -2 8 0 5.79 -8.20 8.20 o -1 8 0 1198.38 1072.44 24.65 o 0 8 0 416.75 421.36 12.47 o 1 8 0 1677.54 1659.94 28.52 o 2 8 0 410.94 410.53 15.33 o 3 8 0 91.62 108.04 11.61 o 4 8 0 175.21 191.84 17.38 o 5 8 0 44.84 50.37 12.20 o 6 8 0 79.29 111.58 25.99 o 7 8 0 302.18 328.58 56.40 o 8 8 0 54.63 -1.11 39.98 o 9 8 0 153.70 62.11 49.89 o 10 8 0 49.35 53.76 55.27 o -9 9 0 76.65 95.55 45.31 o -8 9 0 1.58 7.34 38.32 o -7 9 0 164.84 119.59 39.58 o -6 9 0 11.76 -29.02 29.02 o -5 9 0 70.31 51.90 32.14 o -4 9 0 173.61 223.55 20.51 o -3 9 0 9.39 4.10 10.02 o -2 9 0 652.76 658.27 21.87 o -1 9 0 4117.54 4070.10 59.37 o 0 9 0 372.39 426.32 16.87 o 1 9 0 81.75 75.10 8.72 o 2 9 0 110.41 122.66 10.62 o 3 9 0 67.17 62.28 12.30 o 4 9 0 546.04 606.52 23.25 o 5 9 0 2.89 4.73 17.75 o 6 9 0 38.86 10.52 21.83 o 7 9 0 889.89 837.16 52.63 o 8 9 0 154.86 123.76 72.97 o 9 9 0 116.97 79.94 33.07 o -8 10 0 12.93 38.32 41.49 o -7 10 0 18.95 59.65 37.72 o -6 10 0 109.37 60.20 35.96 o -5 10 0 150.03 184.37 41.14 o -4 10 0 93.35 109.39 36.51 o -3 10 0 422.02 381.24 18.69 o -2 10 0 674.25 694.48 27.12 o -1 10 0 672.48 752.79 29.85 o 0 10 0 361.66 450.29 24.44 o 1 10 0 19.96 8.08 7.23 o 2 10 0 1113.54 1174.03 22.14 o 3 10 0 1.12 -0.98 8.71 o 4 10 0 5.50 1.89 13.17 o 5 10 0 624.77 662.53 44.61 o 6 10 0 1.70 -4.71 24.39 o 7 10 0 670.27 696.63 50.79 o 8 10 0 71.66 29.23 29.26 o 9 10 0 21.44 55.72 44.58 o -8 11 0 46.95 2.36 47.32 o -7 11 0 6.32 19.51 41.64 o -6 11 0 59.01 93.74 41.79 o -5 11 0 13.91 43.90 38.47 o -4 11 0 368.61 283.90 48.98 o -3 11 0 465.88 400.00 22.04 o -2 11 0 111.31 111.49 18.93 o -1 11 0 3.21 -5.36 13.55 o 0 11 0 1241.65 1332.12 32.95 o 1 11 0 223.16 221.63 17.42 o 2 11 0 29.50 34.34 9.28 o 3 11 0 114.25 119.74 12.29 o 4 11 0 87.93 56.70 16.55 o 5 11 0 1042.81 1013.24 56.25 o 6 11 0 0.53 -19.31 28.01 o 7 11 0 177.44 147.64 56.30 o 8 11 0 182.87 209.70 65.96 o -7 12 0 0.89 -39.68 45.92 o -6 12 0 24.60 17.60 42.55 o -5 12 0 79.16 30.98 40.38 o -4 12 0 243.10 241.40 49.69 o -3 12 0 175.69 200.46 45.16 o -2 12 0 176.02 192.97 43.96 o -1 12 0 259.16 172.25 22.42 o 0 12 0 403.23 396.47 24.29 o 1 12 0 15.96 0.20 10.35 o 2 12 0 28.06 -2.12 9.31 o 3 12 0 280.13 270.03 13.67 o 4 12 0 102.03 103.76 31.41 o 5 12 0 676.39 652.70 49.96 o 6 12 0 33.64 9.83 28.95 o 7 12 0 169.61 178.47 38.82 o 8 12 0 186.50 231.64 43.57 o -6 13 0 181.84 172.65 57.08 o -5 13 0 67.04 84.14 46.72 o -4 13 0 9.92 7.49 42.30 o -3 13 0 179.23 166.06 47.38 o -2 13 0 60.92 55.42 40.59 o -1 13 0 79.66 70.60 21.57 o 0 13 0 14.02 -9.88 17.44 o 1 13 0 2.90 18.60 16.32 o 2 13 0 170.55 164.62 15.59 o 3 13 0 270.02 281.16 16.84 o 4 13 0 12.77 37.04 28.70 o 5 13 0 630.73 621.09 51.51 o 6 13 0 134.96 98.92 35.02 o 7 13 0 2.87 30.00 33.02 o -6 14 0 44.05 46.12 51.55 o -5 14 0 3.29 47.17 49.54 o -4 14 0 3.73 17.15 46.32 o -3 14 0 46.35 103.00 49.29 o -2 14 0 43.95 22.42 28.46 o -1 14 0 82.38 108.71 31.51 o 0 14 0 59.75 67.46 22.90 o 1 14 0 204.77 206.30 22.92 o 2 14 0 143.12 155.94 18.95 o 3 14 0 744.63 634.75 24.96 o 4 14 0 4.65 -27.39 27.39 o 5 14 0 132.43 64.31 34.37 o 6 14 0 66.40 37.44 35.86 o -5 15 0 88.62 23.13 55.92 o -4 15 0 0.97 -2.87 47.68 o -3 15 0 47.90 39.28 50.54 o -2 15 0 1.40 -5.26 28.96 o -1 15 0 3.08 3.72 29.81 o 0 15 0 120.65 119.41 38.87 o 1 15 0 368.02 337.40 31.06 o 2 15 0 117.49 194.18 26.56 o 3 15 0 407.36 394.70 26.67 o 4 15 0 1.59 -0.02 31.18 o 5 15 0 8.39 -38.97 42.92 o -3 16 0 1.73 41.64 53.56 o -2 16 0 21.38 25.00 51.15 o -1 16 0 48.47 43.00 35.13 o 0 16 0 301.75 294.45 32.42 o 1 16 0 100.68 75.51 26.43 o 2 16 0 5.76 -50.49 50.49 o 3 16 0 64.16 76.45 20.09 o 4 16 0 36.85 3.60 35.69 o -1 17 0 2.14 -33.68 51.47 o 0 17 0 129.99 88.84 29.98 o 1 17 0 220.16 180.45 36.73 o 2 17 0 12.64 -27.94 27.94 o -2 -17 1 44.23 -3.00 28.61 o -1 -17 1 7.70 -32.82 32.82 o 0 -17 1 40.11 43.30 37.64 o 1 -17 1 107.30 38.79 38.83 o -4 -16 1 121.26 68.80 37.83 o -3 -16 1 5.48 6.51 23.80 o -2 -16 1 189.92 265.53 63.34 o -1 -16 1 88.56 65.57 26.18 o 0 -16 1 0.23 -5.37 24.36 o 1 -16 1 160.98 184.19 40.36 o 2 -16 1 16.83 -11.04 33.26 o 3 -16 1 0.85 -36.26 50.74 o -5 -15 1 212.84 119.70 40.15 o -4 -15 1 160.85 110.98 44.73 o -3 -15 1 0.38 -7.45 14.28 o -2 -15 1 193.89 213.09 23.35 o -1 -15 1 229.18 215.73 28.55 o 0 -15 1 9.23 -22.00 22.00 o 1 -15 1 74.36 63.92 33.29 o 2 -15 1 0.56 28.11 45.31 o 3 -15 1 3.14 30.02 46.27 o 4 -15 1 2.56 55.17 49.99 o 5 -15 1 24.75 16.50 56.23 o -6 -14 1 1.34 -29.52 37.52 o -5 -14 1 61.05 86.17 43.63 o -4 -14 1 258.22 265.29 40.82 o -3 -14 1 107.41 85.90 15.60 o -2 -14 1 36.92 50.29 16.68 o -1 -14 1 447.68 467.69 29.21 o 0 -14 1 12.81 -9.69 24.71 o 1 -14 1 7.62 -7.54 37.32 o 2 -14 1 15.29 -36.96 36.96 o 3 -14 1 60.65 -5.43 42.20 o 4 -14 1 23.83 34.45 47.98 o 5 -14 1 35.68 57.13 50.64 o 6 -14 1 4.76 -21.73 46.67 o -7 -13 1 6.02 28.11 38.15 o -6 -13 1 172.00 119.08 36.92 o -5 -13 1 78.46 68.93 32.55 o -4 -13 1 349.87 438.78 45.12 o -3 -13 1 376.79 411.06 19.14 o -2 -13 1 325.59 303.25 20.92 o -1 -13 1 130.59 170.75 17.51 o 0 -13 1 6.76 -12.82 16.25 o 1 -13 1 79.99 78.32 35.88 o 2 -13 1 158.28 179.94 48.18 o 3 -13 1 81.29 92.49 43.75 o 4 -13 1 56.22 91.08 47.27 o 5 -13 1 32.35 27.11 44.21 o 6 -13 1 92.49 113.96 53.31 o -8 -12 1 0.23 34.47 35.98 o -7 -12 1 135.62 98.49 36.41 o -6 -12 1 368.31 385.85 43.79 o -5 -12 1 3.02 7.22 28.37 o -4 -12 1 651.11 634.87 35.91 o -3 -12 1 666.55 672.22 20.23 o -2 -12 1 8.46 6.38 9.78 o -1 -12 1 71.98 70.26 17.45 o 0 -12 1 0.73 -13.24 16.87 o 1 -12 1 363.43 395.01 27.72 o 2 -12 1 61.05 50.09 35.61 o 3 -12 1 26.50 35.25 38.98 o 4 -12 1 145.38 203.53 48.53 o 5 -12 1 37.27 28.26 41.89 o 6 -12 1 3.07 -33.75 42.75 o 7 -12 1 26.08 32.19 46.97 o -8 -11 1 28.67 35.29 32.56 o -7 -11 1 150.54 96.25 33.42 o -6 -11 1 290.87 358.67 40.73 o -5 -11 1 243.01 232.87 35.14 o -4 -11 1 502.32 600.81 28.49 o -3 -11 1 54.35 48.08 11.23 o -2 -11 1 213.42 193.30 12.10 o -1 -11 1 99.40 98.20 9.94 o 0 -11 1 6.05 4.91 13.27 o 1 -11 1 293.12 281.32 19.89 o 2 -11 1 223.95 204.23 21.35 o 3 -11 1 35.81 56.99 19.19 o 4 -11 1 381.95 419.44 54.97 o 5 -11 1 201.18 231.24 47.43 o 6 -11 1 0.46 1.36 38.42 o 7 -11 1 14.83 -19.76 38.12 o 8 -11 1 25.81 2.36 46.37 o -9 -10 1 129.12 122.14 37.98 o -8 -10 1 168.98 134.24 35.17 o -7 -10 1 23.45 -9.24 25.92 o -6 -10 1 444.61 397.89 39.68 o -5 -10 1 3.14 3.76 22.62 o -4 -10 1 16.42 -8.49 15.51 o -3 -10 1 12.03 20.64 9.44 o -2 -10 1 78.20 89.96 11.47 o -1 -10 1 1206.90 1274.60 26.64 o 0 -10 1 156.13 139.16 13.44 o 1 -10 1 216.30 279.33 29.05 o 2 -10 1 784.81 899.43 29.85 o 3 -10 1 56.49 49.46 10.39 o 4 -10 1 227.10 181.81 40.79 o 5 -10 1 9.65 10.11 34.60 o 6 -10 1 10.61 40.18 34.65 o 7 -10 1 12.67 -6.44 37.92 o 8 -10 1 34.67 32.69 41.49 o -9 -9 1 170.42 154.12 35.80 o -8 -9 1 137.76 74.00 30.43 o -7 -9 1 48.14 51.58 27.92 o -6 -9 1 80.32 97.06 36.08 o -5 -9 1 4.81 -4.98 16.92 o -4 -9 1 209.10 240.00 18.93 o -3 -9 1 846.63 850.78 22.12 o -2 -9 1 7.05 7.94 8.77 o -1 -9 1 749.24 681.71 19.22 o 0 -9 1 333.18 336.32 14.12 o 1 -9 1 99.37 140.82 13.33 o 2 -9 1 218.13 271.21 21.95 o 3 -9 1 102.72 110.67 10.43 o 4 -9 1 33.52 6.59 27.36 o 5 -9 1 509.82 486.12 49.49 o 6 -9 1 77.07 153.39 38.12 o 7 -9 1 40.76 25.65 35.41 o 8 -9 1 8.45 27.61 36.96 o 9 -9 1 0.22 -38.42 38.42 o -9 -8 1 26.53 -45.01 45.01 o -8 -8 1 254.29 408.02 63.57 o -7 -8 1 10.64 -2.31 36.36 o -6 -8 1 15.61 -12.12 31.73 o -5 -8 1 148.47 186.65 15.71 o -4 -8 1 127.71 175.82 14.49 o -3 -8 1 3024.47 3027.89 44.98 o -2 -8 1 204.21 211.07 11.13 o -1 -8 1 530.53 520.72 18.02 o 0 -8 1 4232.83 4804.54 55.15 o 1 -8 1 42.25 32.71 9.56 o 2 -8 1 1054.77 1109.16 29.40 o 3 -8 1 133.86 104.20 8.87 o 4 -8 1 674.63 753.89 95.96 o 5 -8 1 800.33 792.31 37.74 o 6 -8 1 18.13 14.94 28.62 o 7 -8 1 25.33 4.22 29.37 o 8 -8 1 4.11 5.13 31.99 o 9 -8 1 12.25 15.84 34.85 o -10 -7 1 48.75 1.21 50.74 o -9 -7 1 12.97 -2.26 43.50 o -8 -7 1 11.96 10.41 38.27 o -7 -7 1 11.93 -33.44 36.26 o -6 -7 1 218.34 145.04 40.99 o -5 -7 1 756.90 882.91 26.82 o -4 -7 1 371.69 413.33 18.98 o -3 -7 1 3279.25 3236.76 45.31 o -2 -7 1 1224.06 1332.26 21.05 o -1 -7 1 101.68 81.81 10.94 o 0 -7 1 2001.63 2172.36 27.38 o 1 -7 1 881.54 854.61 18.85 o 2 -7 1 2450.05 2347.49 42.77 o 3 -7 1 149.79 152.22 11.44 o 4 -7 1 5.63 0.99 11.71 o 5 -7 1 467.66 510.94 28.55 o 6 -7 1 309.91 358.02 25.67 o 7 -7 1 4.66 42.04 27.21 o 8 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