#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2012302.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_2012302_Fobs loop_ _publ_author_name 'Liu, Xiaoming' 'Kilner, Colin A.' 'Thornton-Pett, Mark' 'Halcrow, Malcolm A.' _publ_section_title ; Two complexes of CuBr~2~ with 5-tert-butylpyrazole ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1253 _journal_page_last 1255 _journal_volume 57 _journal_year 2001 _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 109.826 _cell_angle_gamma 90.000 _cell_length_a 19.5985 _cell_length_b 11.9918 _cell_length_c 15.9131 _exptl_crystal_F_000 1484.00 _reflns_d_resolution_high 0.7703 _[local]_cod_data_source_file bm1461IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' xl031201' _shelx_refln_list_code 4 _shelx_f_calc_maximum 378.88 _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 3539.44 3394.18 85.89 o 6 0 0 5514.95 5002.41 147.49 o 8 0 0 5876.95 5604.69 181.12 o 10 0 0 1964.24 2051.11 45.97 o 12 0 0 7405.84 6977.60 255.52 o 14 0 0 31732.18 30752.66 1645.44 o 16 0 0 8920.83 8215.97 465.45 o 18 0 0 2522.41 2761.10 133.50 o 20 0 0 1005.74 989.35 117.70 o 22 0 0 60.88 91.58 33.89 o 5 1 0 48892.79 46239.85 1154.77 o 7 1 0 2010.37 1769.58 27.99 o 9 1 0 12112.62 11390.13 201.86 o 11 1 0 22372.58 22368.57 535.44 o 13 1 0 4477.72 4210.76 154.19 o 15 1 0 314.20 272.49 13.37 o 17 1 0 4226.92 4325.79 139.51 o 19 1 0 2780.96 2694.17 143.92 o 21 1 0 158.13 212.17 25.29 o 23 1 0 320.18 320.28 48.40 o 2 2 0 162.85 195.14 14.87 o 4 2 0 13890.51 13703.97 532.49 o 6 2 0 87356.52 85564.14 2911.94 o 8 2 0 32241.21 29513.66 700.15 o 10 2 0 11467.37 11203.37 294.87 o 12 2 0 110.15 80.49 9.87 o 14 2 0 2222.25 2120.12 79.11 o 16 2 0 2387.01 2145.83 93.59 o 18 2 0 2243.61 1961.59 79.71 o 20 2 0 8188.16 8374.13 477.20 o 22 2 0 5049.10 5015.94 299.25 o 1 3 0 18517.75 17710.24 342.16 o 3 3 0 46287.59 45542.63 1549.59 o 5 3 0 14868.81 14577.03 451.45 o 7 3 0 3.33 3.31 8.30 o 9 3 0 7722.18 7304.75 216.12 o 11 3 0 14871.63 13708.98 341.61 o 13 3 0 2409.21 2340.59 49.12 o 15 3 0 320.04 257.49 11.20 o 17 3 0 787.37 706.72 24.62 o 19 3 0 2313.94 2295.13 121.11 o 21 3 0 398.77 442.37 24.54 o 23 3 0 12.56 18.09 25.90 o 0 4 0 76986.27 75706.65 1229.56 o 2 4 0 47122.41 45504.47 923.37 o 4 4 0 6454.44 6273.16 225.21 o 6 4 0 5212.89 5803.66 229.69 o 8 4 0 12810.37 13634.95 470.41 o 10 4 0 7.81 4.00 9.32 o 12 4 0 8825.61 8846.92 246.81 o 14 4 0 5918.64 5762.18 170.92 o 16 4 0 4106.39 4189.56 163.58 o 18 4 0 2961.29 3044.91 115.11 o 20 4 0 377.37 349.74 19.81 o 22 4 0 23.22 17.94 25.88 o 1 5 0 78.20 107.03 5.51 o 3 5 0 9119.25 8316.87 188.29 o 5 5 0 5031.61 4071.65 105.99 o 7 5 0 1018.35 1228.99 27.76 o 9 5 0 1221.03 1287.78 32.27 o 11 5 0 3211.29 2958.93 106.91 o 13 5 0 2125.39 2167.77 85.84 o 15 5 0 54.65 20.44 13.00 o 17 5 0 2495.47 2516.71 92.76 o 19 5 0 552.09 516.32 34.15 o 21 5 0 13.22 16.54 20.27 o 0 6 0 6812.04 7513.99 153.13 o 2 6 0 2246.60 2227.89 35.43 o 4 6 0 11238.05 10614.82 248.69 o 6 6 0 15314.41 15689.81 386.88 o 8 6 0 5595.27 5422.94 138.21 o 10 6 0 8458.55 7991.57 153.53 o 12 6 0 155.56 241.52 11.41 o 14 6 0 78.37 74.33 13.15 o 16 6 0 123.98 179.81 17.65 o 18 6 0 276.92 237.48 19.11 o 20 6 0 1008.63 1084.86 82.71 o 22 6 0 399.66 399.63 30.00 o 1 7 0 4225.52 4368.50 69.65 o 3 7 0 580.75 634.76 11.57 o 5 7 0 256.45 235.79 9.59 o 7 7 0 3.52 8.31 7.44 o 9 7 0 820.73 806.70 15.89 o 11 7 0 60.88 61.09 10.18 o 13 7 0 1027.05 1055.33 54.53 o 15 7 0 27.06 45.22 12.08 o 17 7 0 234.22 265.34 32.29 o 19 7 0 99.47 122.76 24.43 o 21 7 0 104.49 80.31 25.13 o 0 8 0 4575.96 4686.16 93.74 o 2 8 0 2068.04 2127.30 35.44 o 4 8 0 3165.49 3205.22 62.05 o 6 8 0 4573.50 4749.17 79.85 o 8 8 0 244.35 227.84 17.44 o 10 8 0 861.28 862.64 30.57 o 12 8 0 484.74 492.35 18.56 o 14 8 0 292.01 334.88 15.32 o 16 8 0 386.05 398.40 23.91 o 18 8 0 163.02 116.05 15.07 o 20 8 0 406.80 431.62 30.01 o 1 9 0 2.14 -2.58 8.11 o 3 9 0 330.63 307.63 11.02 o 5 9 0 307.47 335.66 9.01 o 7 9 0 54.97 45.17 7.50 o 9 9 0 998.31 974.30 20.90 o 11 9 0 408.82 425.45 22.35 o 13 9 0 39.43 43.10 10.99 o 15 9 0 1.32 15.91 8.62 o 17 9 0 345.97 315.93 48.86 o 19 9 0 92.81 107.46 31.55 o 0 10 0 5314.65 5216.16 127.03 o 2 10 0 902.61 993.05 17.60 o 4 10 0 207.93 200.90 13.67 o 6 10 0 8.07 13.28 7.73 o 8 10 0 1001.62 1046.50 28.59 o 10 10 0 14.96 4.16 8.68 o 12 10 0 1167.59 1148.23 48.85 o 14 10 0 1339.30 1298.27 65.59 o 16 10 0 407.66 323.45 49.04 o 18 10 0 12.30 20.60 25.73 o 1 11 0 3293.10 3152.39 58.43 o 3 11 0 4371.51 4642.35 111.74 o 5 11 0 2012.66 1897.45 55.97 o 7 11 0 17.27 12.74 7.04 o 9 11 0 515.76 523.26 15.64 o 11 11 0 402.80 442.89 22.10 o 13 11 0 631.99 602.72 34.42 o 15 11 0 135.57 139.33 27.00 o 0 12 0 224.23 231.12 16.47 o 2 12 0 1150.55 1073.07 19.80 o 4 12 0 50.07 72.14 9.56 o 6 12 0 5473.32 5711.47 174.28 o 8 12 0 3535.11 3602.73 106.31 o 10 12 0 776.25 811.23 31.00 o 12 12 0 96.95 63.50 14.10 o 14 12 0 484.47 445.02 44.42 o 1 13 0 573.33 619.49 25.17 o 3 13 0 2432.64 2448.06 51.21 o 5 13 0 1179.55 1141.16 39.76 o 7 13 0 10.68 3.79 13.34 o 9 13 0 1620.23 1376.72 85.37 o 11 13 0 1397.99 1317.78 64.44 o 13 13 0 479.72 435.29 28.37 o 0 14 0 8668.21 8184.22 391.90 o 2 14 0 3506.97 3710.64 201.64 o 4 14 0 60.23 73.11 18.57 o 6 14 0 880.28 740.84 47.20 o 8 14 0 1031.98 1033.39 42.71 o 10 14 0 2.01 -21.24 24.70 o 1 15 0 574.70 630.38 68.57 o 3 15 0 3163.56 3176.46 120.90 o 5 15 0 2633.02 2522.70 232.22 o -23 1 1 91.41 84.00 25.31 o -21 1 1 720.44 657.36 50.35 o -19 1 1 2823.24 2718.35 159.36 o -17 1 1 4657.64 4364.85 217.83 o -15 1 1 4971.62 4934.10 135.99 o -13 1 1 11143.33 10910.94 271.60 o -11 1 1 8728.10 8750.21 145.24 o -9 1 1 1905.95 1739.44 26.68 o -7 1 1 4346.95 4356.31 71.04 o -5 1 1 2741.39 2872.87 83.53 o 5 1 1 16024.26 14906.96 284.27 o 7 1 1 15314.31 14012.84 355.52 o 9 1 1 14944.30 14108.39 292.14 o 11 1 1 2175.37 2115.98 60.03 o 13 1 1 9374.09 8828.48 260.80 o 15 1 1 241.81 258.96 17.55 o 17 1 1 2656.87 2608.18 169.32 o 19 1 1 1351.28 1355.19 48.88 o 21 1 1 23.90 15.91 18.67 o 23 1 1 989.60 1007.64 47.81 o -24 2 1 155.81 149.26 26.49 o -22 2 1 7.31 -19.65 19.65 o -20 2 1 11.94 -9.81 9.81 o -18 2 1 577.40 530.86 33.43 o -16 2 1 277.44 304.57 21.31 o -14 2 1 101.83 94.06 12.45 o -12 2 1 5607.88 5515.77 136.92 o -10 2 1 13681.51 13851.12 318.93 o -8 2 1 1519.95 1622.73 31.32 o -6 2 1 2440.94 2664.18 81.00 o -4 2 1 612.30 665.07 22.41 o -2 2 1 5366.97 5479.39 245.36 o 2 2 1 8042.31 8087.15 299.69 o 4 2 1 51014.50 52374.39 1883.16 o 6 2 1 5622.35 4974.42 146.06 o 8 2 1 3107.10 3114.23 106.25 o 10 2 1 2075.83 2141.82 70.37 o 12 2 1 1146.15 1012.25 35.00 o 14 2 1 19.72 26.65 13.95 o 16 2 1 629.14 583.04 19.37 o 18 2 1 1452.25 1386.17 76.56 o 20 2 1 228.97 235.31 26.68 o 22 2 1 5.96 30.63 21.93 o -23 3 1 1185.85 1213.95 51.93 o -21 3 1 2860.90 2919.74 178.51 o -19 3 1 6334.91 5848.35 280.37 o -17 3 1 1642.60 1645.56 60.25 o -15 3 1 192.20 224.42 13.53 o -13 3 1 2215.76 2279.21 78.32 o -11 3 1 757.85 742.15 15.03 o -9 3 1 10830.46 10322.07 235.66 o -7 3 1 35686.53 37565.60 1027.99 o -5 3 1 2220.04 2093.54 74.26 o -3 3 1 2161.96 2192.76 76.93 o -1 3 1 1996.13 2004.48 48.40 o 1 3 1 1297.40 1260.31 29.76 o 3 3 1 20622.93 20863.48 744.84 o 5 3 1 42381.54 42186.55 1498.11 o 7 3 1 49799.01 49175.41 1493.94 o 9 3 1 13355.33 12033.56 393.27 o 11 3 1 5413.06 4953.87 147.40 o 13 3 1 1306.50 1326.10 49.80 o 15 3 1 2865.59 2771.30 141.41 o 17 3 1 96.81 62.73 13.05 o 19 3 1 1564.57 1518.54 109.49 o 21 3 1 1650.62 1716.31 98.69 o 23 3 1 1683.76 1738.20 120.50 o -22 4 1 9.76 -26.32 26.32 o -20 4 1 1027.68 1131.02 108.29 o -18 4 1 2101.87 2100.05 80.18 o -16 4 1 2435.79 2401.60 80.66 o -14 4 1 380.24 369.07 18.28 o -12 4 1 3644.65 3765.08 79.70 o -10 4 1 5972.62 5503.05 157.02 o -8 4 1 12425.60 13124.06 555.45 o -6 4 1 4619.28 4801.67 180.46 o -4 4 1 36601.83 35991.95 909.64 o -2 4 1 11991.91 11691.46 241.86 o 0 4 1 28.79 19.74 7.56 o 2 4 1 7867.87 7409.34 167.81 o 4 4 1 34426.38 34101.06 1197.37 o 6 4 1 8974.70 8760.42 310.88 o 8 4 1 1033.20 1072.31 35.73 o 10 4 1 6547.50 6221.72 215.20 o 12 4 1 4084.67 3881.75 107.67 o 14 4 1 10.35 44.99 9.19 o 16 4 1 104.85 108.94 14.13 o 18 4 1 724.74 674.39 42.04 o 20 4 1 416.47 459.63 36.21 o 22 4 1 25.44 74.85 26.45 o -23 5 1 59.48 75.15 28.16 o -21 5 1 192.64 264.26 46.06 o -19 5 1 310.74 281.11 26.35 o -17 5 1 4237.39 4223.36 198.16 o -15 5 1 12229.48 12411.29 550.79 o -13 5 1 14012.61 15336.50 313.81 o -11 5 1 2025.94 2088.54 48.21 o -9 5 1 543.83 645.41 15.04 o -7 5 1 1185.80 1004.27 27.59 o -5 5 1 9451.73 9566.30 251.41 o -3 5 1 2029.24 1638.55 35.85 o -1 5 1 66113.62 65682.79 1086.73 o 1 5 1 51889.46 50477.21 701.08 o 3 5 1 24206.27 23867.18 527.60 o 5 5 1 7169.22 7007.61 229.86 o 7 5 1 941.90 865.23 26.61 o 9 5 1 4215.66 4542.28 123.42 o 11 5 1 1325.95 1315.47 58.90 o 13 5 1 13799.83 13906.30 681.52 o 15 5 1 8708.06 8596.36 523.82 o 17 5 1 1888.19 1934.73 62.13 o 19 5 1 114.57 118.40 18.98 o 21 5 1 190.14 231.35 23.95 o -22 6 1 335.69 252.71 27.28 o -20 6 1 335.03 384.39 28.20 o -18 6 1 1906.85 2026.81 124.83 o -16 6 1 1123.84 1153.50 42.49 o -14 6 1 433.53 409.77 22.33 o -12 6 1 7391.05 7357.80 250.31 o -10 6 1 12508.07 12203.77 261.32 o -8 6 1 2155.19 2075.40 59.81 o -6 6 1 3815.36 3525.41 106.23 o -4 6 1 20439.55 19798.62 435.90 o -2 6 1 11522.13 10699.93 183.41 o 0 6 1 3655.38 3296.28 43.31 o 2 6 1 12154.99 11520.62 147.82 o 4 6 1 11591.20 10890.58 195.13 o 6 6 1 7469.05 7198.57 164.41 o 8 6 1 25.95 36.94 9.87 o 10 6 1 14569.29 14292.31 351.32 o 12 6 1 6448.68 6475.20 268.21 o 14 6 1 1180.45 1155.73 41.99 o 16 6 1 2670.17 2644.69 72.99 o 18 6 1 3067.22 2923.19 303.11 o 20 6 1 1094.36 1196.89 44.00 o -21 7 1 2783.40 2918.29 87.91 o -19 7 1 2064.24 2162.79 137.00 o -17 7 1 293.13 281.77 47.32 o -15 7 1 1364.38 1306.18 52.77 o -13 7 1 2150.21 2183.29 59.41 o -11 7 1 57.43 43.13 9.89 o -9 7 1 6883.79 6937.73 142.77 o -7 7 1 60548.17 62880.03 1302.84 o -5 7 1 17786.86 17002.22 336.10 o -3 7 1 216.07 149.74 7.37 o -1 7 1 4296.69 3885.16 72.44 o 1 7 1 9293.15 9480.27 136.75 o 3 7 1 1206.00 1242.18 19.02 o 5 7 1 18732.04 19315.24 240.25 o 7 7 1 36297.90 37445.52 1068.02 o 9 7 1 11530.14 11346.90 212.89 o 11 7 1 1375.00 1360.06 43.43 o 13 7 1 52.59 71.55 11.41 o 15 7 1 1590.60 1534.53 78.22 o 17 7 1 390.96 406.51 33.99 o 19 7 1 305.47 333.08 28.44 o -20 8 1 555.96 619.72 64.60 o -18 8 1 2826.83 2834.62 211.96 o -16 8 1 2619.22 2462.45 125.42 o -14 8 1 21.22 20.07 12.99 o -12 8 1 3842.64 3836.72 74.43 o -10 8 1 7295.06 7775.97 185.07 o -8 8 1 926.33 847.53 21.32 o -6 8 1 3577.28 3402.49 64.46 o -4 8 1 19959.06 20354.15 318.27 o -2 8 1 28988.64 29865.27 366.34 o 0 8 1 1060.82 1074.69 20.97 o 2 8 1 5489.29 5161.50 88.25 o 4 8 1 12867.86 12463.18 185.34 o 6 8 1 3661.72 3677.23 67.16 o 8 8 1 2077.01 1941.46 35.25 o 10 8 1 5035.35 5227.97 87.48 o 12 8 1 10266.67 10827.97 401.28 o 14 8 1 2182.31 2366.81 131.65 o 16 8 1 424.32 474.29 25.25 o 18 8 1 1245.76 1137.19 112.58 o 20 8 1 628.71 665.57 34.68 o -19 9 1 2.27 -16.57 22.98 o -17 9 1 1717.61 1586.86 170.16 o -15 9 1 3259.85 3390.83 170.08 o -13 9 1 10077.57 10424.76 417.51 o -11 9 1 1008.47 1023.34 27.70 o -9 9 1 6489.80 6422.35 157.97 o -7 9 1 704.90 797.43 26.91 o -5 9 1 1590.47 1774.09 38.48 o -3 9 1 2782.80 2749.20 38.38 o -1 9 1 11083.43 10862.46 168.41 o 1 9 1 23219.88 23510.28 461.32 o 3 9 1 15795.16 15536.37 277.22 o 5 9 1 936.97 833.43 15.93 o 7 9 1 4054.46 4041.66 68.93 o 9 9 1 6150.03 6076.72 142.30 o 11 9 1 121.26 106.47 10.60 o 13 9 1 5980.57 6042.85 227.00 o 15 9 1 3597.14 3496.77 197.51 o 17 9 1 1825.19 1692.16 108.11 o 19 9 1 0.61 -15.00 28.00 o -18 10 1 1445.96 1421.48 99.09 o -16 10 1 892.70 782.32 109.90 o -14 10 1 354.97 298.24 26.41 o -12 10 1 2080.37 2173.57 114.63 o -10 10 1 5825.95 5612.32 192.22 o -8 10 1 2382.91 2382.83 46.81 o -6 10 1 1132.77 1107.47 21.19 o -4 10 1 8362.57 8197.59 125.61 o -2 10 1 11884.62 11903.83 214.19 o 0 10 1 5.95 7.81 8.20 o 2 10 1 5931.92 6190.99 90.48 o 4 10 1 9074.88 9512.12 241.95 o 6 10 1 3853.24 3943.45 96.67 o 8 10 1 122.77 118.64 12.81 o 10 10 1 1596.91 1599.56 64.62 o 12 10 1 2204.08 2151.31 96.77 o 14 10 1 195.71 170.24 20.19 o 16 10 1 237.07 178.44 33.14 o -17 11 1 5.57 -18.48 23.20 o -15 11 1 1224.02 1087.12 87.10 o -13 11 1 890.78 791.12 79.48 o -11 11 1 10.47 22.14 13.87 o -9 11 1 1657.92 1681.19 44.76 o -7 11 1 12681.25 13415.88 343.15 o -5 11 1 4872.51 4871.18 105.28 o -3 11 1 19.47 26.38 8.40 o -1 11 1 2445.48 2624.63 77.26 o 1 11 1 2600.02 2648.65 45.29 o 3 11 1 69.00 85.28 10.98 o 5 11 1 2258.06 2364.66 79.17 o 7 11 1 6742.15 6933.53 222.71 o 9 11 1 3415.83 3712.95 146.55 o 11 11 1 403.72 340.86 29.21 o 13 11 1 76.20 42.40 30.80 o 15 11 1 425.51 373.92 23.88 o -14 12 1 147.12 180.72 27.14 o -12 12 1 1110.18 929.89 112.99 o -10 12 1 1922.20 1725.51 76.05 o -8 12 1 238.46 243.90 19.69 o -6 12 1 105.84 99.23 10.26 o -4 12 1 1399.91 1410.37 42.23 o -2 12 1 204.20 278.09 11.37 o 0 12 1 39.54 53.80 9.15 o 2 12 1 2539.59 2578.70 70.58 o 4 12 1 5038.87 5105.83 95.71 o 6 12 1 2366.46 2358.66 66.86 o 8 12 1 107.92 73.87 10.38 o 10 12 1 1516.74 1464.14 86.09 o 12 12 1 1513.57 1502.38 79.54 o 14 12 1 368.43 523.49 51.24 o -13 13 1 417.79 338.05 34.96 o -11 13 1 71.02 49.30 23.21 o -9 13 1 61.71 36.69 17.37 o -7 13 1 190.50 184.36 16.78 o -5 13 1 192.83 184.79 13.36 o -3 13 1 231.30 243.09 12.15 o -1 13 1 4133.41 3684.96 141.72 o 1 13 1 3582.37 3756.15 164.73 o 3 13 1 987.88 1002.19 35.32 o 5 13 1 115.14 78.02 12.29 o 7 13 1 180.75 192.25 23.55 o 9 13 1 385.78 408.52 36.30 o 11 13 1 30.88 44.05 14.25 o -10 14 1 324.49 348.50 69.05 o -8 14 1 161.27 207.92 35.90 o -6 14 1 351.79 360.44 24.45 o -4 14 1 852.32 848.13 40.18 o -2 14 1 945.50 1019.42 44.98 o 0 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