#------------------------------------------------------------------------------ #$Date: 2013-02-22 12:27:16 +0200 (Fri, 22 Feb 2013) $ #$Revision: 74188 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/65/2236562.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_2236562_Fobs loop_ _publ_author_name 'Wagner, Thomas' 'Hrib, Cristian G.' 'Lorenz, Volker' 'Edelmann, Frank T.' 'Gilje, John W.' _publ_section_title ; Bromidobis[3-(1H-pyrazol-1-yl-\kN^2^)propionamide-\kO]copper(II) bromide methanol monosolvate ; _journal_coeditor_code QK2039 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1253 _journal_page_last m1254 _journal_volume 68 _journal_year 2012 _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 102.821 _cell_angle_gamma 90.000 _cell_length_a 10.5075 _cell_length_b 12.6951 _cell_length_c 15.1551 _exptl_crystal_F_000 1060.00 _reflns_d_resolution_high 0.7278 _[local]_cod_data_source_file qk2039Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ip50a in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 248.85 _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 4 0 0 16265.41 16413.16 146.60 o 6 0 0 5086.45 4508.06 116.33 o 8 0 0 7573.84 6946.14 143.35 o 10 0 0 566.68 578.35 25.37 o 12 0 0 622.61 659.53 24.23 o 14 0 0 537.92 603.66 24.78 o 1 1 0 205.43 97.93 52.66 o 2 1 0 4621.25 5187.49 42.76 o 3 1 0 14008.57 14749.56 86.90 o 4 1 0 12259.74 12190.15 91.00 o 5 1 0 3694.64 3702.04 34.91 o 6 1 0 12155.13 11688.19 116.40 o 7 1 0 842.85 842.24 16.65 o 8 1 0 1527.35 1447.23 21.69 o 9 1 0 981.35 940.87 16.55 o 10 1 0 77.04 94.64 16.80 o 11 1 0 233.73 224.54 17.30 o 12 1 0 27.16 37.01 16.77 o 13 1 0 73.45 108.39 16.98 o 14 1 0 247.91 321.35 18.46 o 0 2 0 29112.58 19138.89 5212.45 o 1 2 0 34444.36 37735.31 442.99 o 2 2 0 41405.78 43382.82 296.25 o 3 2 0 36500.66 37449.22 416.32 o 4 2 0 8568.55 8581.39 63.13 o 5 2 0 12619.96 11865.65 110.76 o 6 2 0 2615.83 2703.02 43.06 o 7 2 0 3619.92 3540.65 50.49 o 8 2 0 1.22 35.72 17.56 o 9 2 0 1412.66 1412.31 23.34 o 10 2 0 84.17 115.62 19.01 o 11 2 0 1207.44 1259.97 37.51 o 12 2 0 278.03 325.68 18.61 o 13 2 0 356.91 395.47 19.11 o 1 3 0 65.34 117.75 19.47 o 2 3 0 13310.56 14132.53 101.94 o 3 3 0 21903.33 22652.03 265.83 o 4 3 0 3375.77 3511.37 33.65 o 5 3 0 13236.40 13025.76 95.50 o 6 3 0 775.65 834.48 18.06 o 7 3 0 6760.32 6663.63 65.16 o 8 3 0 387.59 404.63 17.96 o 9 3 0 1496.36 1419.47 31.50 o 10 3 0 431.14 426.88 22.19 o 11 3 0 217.99 210.71 16.57 o 12 3 0 58.25 133.35 20.98 o 13 3 0 203.06 273.58 17.45 o 0 4 0 2066.10 1945.89 44.42 o 2 4 0 1788.51 1786.83 25.59 o 3 4 0 51277.44 51585.86 136.72 o 4 4 0 20352.75 20892.32 313.16 o 5 4 0 9629.29 9412.51 113.51 o 6 4 0 3452.06 3502.09 34.32 o 7 4 0 780.24 733.96 16.69 o 8 4 0 2104.29 2078.06 24.82 o 9 4 0 911.47 882.14 17.79 o 10 4 0 603.35 610.83 17.90 o 11 4 0 819.01 879.20 17.82 o 12 4 0 356.56 343.06 22.33 o 13 4 0 666.89 725.28 19.59 o 1 5 0 1091.49 1027.18 19.47 o 2 5 0 115.56 139.46 16.30 o 3 5 0 2816.65 2623.88 40.90 o 4 5 0 1248.20 1359.91 19.02 o 5 5 0 14015.24 14212.15 171.03 o 6 5 0 387.97 363.32 18.67 o 7 5 0 1950.84 1828.83 28.31 o 8 5 0 2482.24 2292.50 29.26 o 9 5 0 261.70 235.84 19.13 o 10 5 0 1106.48 1111.73 21.26 o 11 5 0 3.73 54.72 17.43 o 12 5 0 737.57 747.32 19.87 o 13 5 0 37.58 59.60 18.97 o 0 6 0 25761.64 23743.67 621.71 o 1 6 0 4038.99 3996.42 38.49 o 2 6 0 23436.10 22364.31 166.56 o 3 6 0 4715.49 4898.34 66.01 o 4 6 0 33007.16 32473.16 541.66 o 5 6 0 355.23 344.55 21.44 o 6 6 0 6563.23 6338.56 75.98 o 7 6 0 1915.05 1805.34 27.70 o 8 6 0 1725.66 1686.89 20.25 o 9 6 0 734.30 717.62 19.12 o 10 6 0 1559.18 1519.70 71.57 o 11 6 0 187.69 208.33 19.63 o 12 6 0 1013.66 917.76 39.42 o 13 6 0 14.06 58.47 31.62 o 1 7 0 92.27 116.88 17.20 o 2 7 0 5087.27 5155.57 34.33 o 3 7 0 3835.76 4031.39 53.17 o 4 7 0 2124.87 1962.34 35.80 o 5 7 0 512.69 537.65 22.70 o 6 7 0 3643.44 3486.03 88.18 o 7 7 0 90.99 42.13 31.68 o 8 7 0 707.39 752.58 22.39 o 9 7 0 696.05 694.56 46.98 o 10 7 0 509.45 453.79 28.97 o 11 7 0 303.81 335.59 32.41 o 12 7 0 73.95 121.88 19.78 o 0 8 0 21373.35 21210.22 206.24 o 1 8 0 5013.97 4461.49 300.49 o 2 8 0 14765.57 14330.27 89.00 o 3 8 0 3867.63 3757.04 60.46 o 4 8 0 3035.76 3148.69 209.78 o 5 8 0 9194.75 8874.07 148.38 o 6 8 0 1178.60 1141.40 23.08 o 7 8 0 6101.37 6051.07 132.36 o 8 8 0 453.10 429.86 38.45 o 9 8 0 2524.60 2521.52 63.74 o 10 8 0 0.03 -13.79 21.42 o 11 8 0 607.15 588.98 22.32 o 12 8 0 24.80 12.27 25.20 o 1 9 0 498.26 513.22 25.90 o 2 9 0 586.98 546.53 19.77 o 3 9 0 866.89 905.39 21.69 o 4 9 0 1777.54 1642.25 24.53 o 5 9 0 187.15 175.84 32.44 o 6 9 0 2107.90 2029.37 75.45 o 7 9 0 797.69 766.24 22.20 o 8 9 0 8.55 23.40 21.80 o 9 9 0 1031.44 1054.03 45.76 o 10 9 0 207.53 204.82 30.18 o 11 9 0 1036.22 973.47 22.64 o 12 9 0 209.60 183.88 41.36 o 0 10 0 108.39 101.09 33.05 o 1 10 0 8338.19 8003.46 190.68 o 2 10 0 8.87 36.59 23.66 o 3 10 0 6001.96 5816.61 60.19 o 4 10 0 669.75 612.16 29.42 o 5 10 0 1232.71 1253.56 31.00 o 6 10 0 832.07 798.66 50.65 o 7 10 0 3274.72 3127.62 43.29 o 8 10 0 3660.13 3426.41 52.77 o 9 10 0 831.51 774.43 20.77 o 10 10 0 1073.74 1089.01 40.57 o 11 10 0 662.98 673.56 21.99 o 1 11 0 63.86 86.41 26.32 o 2 11 0 795.32 794.25 24.68 o 3 11 0 657.28 658.28 24.70 o 4 11 0 442.23 453.30 22.61 o 5 11 0 311.82 286.49 24.58 o 6 11 0 16.60 7.59 20.70 o 7 11 0 562.30 551.09 21.44 o 8 11 0 6.18 52.32 42.64 o 9 11 0 286.95 316.07 20.92 o 10 11 0 341.59 318.95 21.85 o 0 12 0 1559.91 1415.63 62.18 o 1 12 0 687.66 646.37 24.56 o 2 12 0 1190.58 1171.55 30.52 o 3 12 0 575.28 576.30 25.94 o 4 12 0 3819.07 3806.83 65.45 o 5 12 0 453.18 471.22 21.98 o 6 12 0 2941.35 2877.46 70.78 o 7 12 0 136.70 173.69 21.68 o 8 12 0 3187.24 3046.71 98.98 o 9 12 0 78.25 80.33 20.25 o 10 12 0 1033.51 964.30 28.94 o 1 13 0 635.30 668.48 67.94 o 2 13 0 60.19 71.44 23.07 o 3 13 0 872.17 857.16 29.34 o 4 13 0 10.42 56.73 32.50 o 5 13 0 373.10 298.36 47.09 o 6 13 0 111.57 49.71 27.62 o 7 13 0 21.98 22.40 31.59 o 8 13 0 21.13 7.16 27.11 o 9 13 0 11.72 39.26 27.24 o 0 14 0 176.12 174.51 32.73 o 1 14 0 34.45 24.95 23.07 o 2 14 0 1296.69 1318.85 47.27 o 3 14 0 536.33 532.76 28.16 o 4 14 0 665.26 726.41 35.81 o 5 14 0 1415.51 1459.99 131.81 o 6 14 0 275.60 239.51 31.65 o 7 14 0 1124.21 1028.07 28.52 o 8 14 0 192.79 173.16 34.18 o 1 15 0 54.17 99.20 21.51 o 2 15 0 16.27 34.72 21.20 o 3 15 0 433.89 421.01 22.63 o 4 15 0 20.52 42.71 28.92 o 5 15 0 102.95 128.34 34.24 o 6 15 0 5.74 26.81 33.91 o 7 15 0 11.62 74.05 34.82 o 0 16 0 59.67 73.71 30.62 o 1 16 0 217.35 230.68 22.73 o 2 16 0 33.69 29.92 22.27 o 3 16 0 155.32 166.30 22.35 o 4 16 0 22.37 88.24 28.88 o 5 16 0 764.99 743.16 26.44 o 1 17 0 52.48 44.04 23.00 o 2 17 0 1.78 22.09 22.41 o -13 0 1 27.58 70.97 24.81 o -11 0 1 1281.25 1177.65 30.90 o -9 0 1 5546.63 5309.70 136.19 o -7 0 1 3398.91 3179.10 46.19 o -5 0 1 1680.11 1689.83 30.80 o -3 0 1 8275.38 8676.98 63.95 o 1 0 1 65.14 93.56 25.13 o 3 0 1 3540.37 4055.07 113.53 o 5 0 1 5149.50 5119.92 33.53 o 7 0 1 7611.20 7255.37 189.37 o 9 0 1 846.36 746.27 29.41 o 11 0 1 606.35 520.66 21.45 o 13 0 1 1.12 30.79 34.65 o -14 1 1 20.45 31.28 17.11 o -13 1 1 1206.27 1196.32 22.36 o -12 1 1 31.37 33.52 17.42 o -11 1 1 404.61 436.18 17.31 o -10 1 1 1582.43 1541.35 32.46 o -9 1 1 184.09 186.20 17.06 o -8 1 1 7.46 21.46 16.48 o -7 1 1 227.61 269.78 18.91 o -6 1 1 1006.58 1042.93 19.46 o -5 1 1 7359.89 7703.55 53.89 o -4 1 1 7119.00 7635.63 163.00 o -3 1 1 10704.35 12300.82 432.36 o -2 1 1 8938.27 9233.92 133.52 o -1 1 1 9124.87 6570.59 2431.36 o 0 1 1 6686.00 2803.87 1572.67 o 1 1 1 13463.37 12510.68 1305.61 o 2 1 1 2797.63 2823.54 28.98 o 3 1 1 2579.00 2488.41 19.44 o 4 1 1 798.77 950.49 16.50 o 5 1 1 3216.02 2946.31 27.24 o 6 1 1 4.20 3.95 14.91 o 7 1 1 1571.49 1585.86 33.41 o 8 1 1 842.45 791.97 15.94 o 9 1 1 258.76 266.10 14.77 o 10 1 1 454.40 457.09 15.84 o 11 1 1 1209.92 1135.80 28.74 o 12 1 1 163.58 170.73 16.05 o 13 1 1 348.75 342.56 22.12 o -14 2 1 23.56 63.48 18.14 o -13 2 1 1.33 -2.39 23.77 o -12 2 1 211.64 183.07 19.13 o -11 2 1 931.13 881.94 22.41 o -10 2 1 1652.16 1580.48 29.85 o -9 2 1 1907.28 1855.98 21.83 o -8 2 1 2185.10 2157.50 39.42 o -7 2 1 1814.15 1807.74 28.95 o -6 2 1 1672.88 1654.26 95.79 o -5 2 1 284.56 352.35 18.47 o -4 2 1 2108.33 2214.97 21.35 o -3 2 1 60.98 107.12 22.19 o -2 2 1 493.91 604.71 27.31 o -1 2 1 3341.90 3525.82 204.87 o 0 2 1 2615.47 2591.12 158.95 o 1 2 1 619.86 660.00 19.64 o 2 2 1 99.99 158.73 16.71 o 3 2 1 1168.28 1313.35 17.46 o 4 2 1 936.87 789.43 14.87 o 5 2 1 991.59 829.55 16.31 o 6 2 1 4799.24 4842.83 62.95 o 7 2 1 5647.65 5648.27 125.03 o 8 2 1 1090.56 969.56 23.48 o 9 2 1 820.30 762.26 18.14 o 10 2 1 725.22 710.07 17.81 o 11 2 1 5.28 8.56 20.54 o 12 2 1 26.92 68.26 20.75 o 13 2 1 6.30 20.70 19.44 o -13 3 1 205.81 235.77 17.16 o -12 3 1 1040.69 1018.13 25.12 o -11 3 1 156.91 201.21 17.64 o -10 3 1 683.33 840.94 80.83 o -9 3 1 43.25 41.70 17.33 o -8 3 1 10.96 25.45 17.16 o -7 3 1 749.84 752.66 17.98 o -6 3 1 156.78 128.92 18.15 o -5 3 1 1245.85 1262.69 21.56 o -4 3 1 680.98 633.25 19.55 o -3 3 1 2858.14 2949.83 44.33 o -2 3 1 1102.28 1161.58 28.73 o -1 3 1 7448.33 7503.56 291.41 o 0 3 1 8541.19 9125.82 247.05 o 1 3 1 25210.63 27168.45 181.28 o 2 3 1 19308.96 19763.43 167.03 o 3 3 1 1024.81 1102.62 16.17 o 4 3 1 6100.08 6168.17 67.38 o 5 3 1 3622.20 3757.56 39.63 o 6 3 1 480.00 478.08 20.28 o 7 3 1 831.77 741.87 38.49 o 8 3 1 1165.82 1085.67 18.32 o 9 3 1 177.35 202.45 17.85 o 10 3 1 543.29 548.38 23.83 o 11 3 1 113.82 149.25 17.96 o 12 3 1 485.37 417.46 65.65 o 13 3 1 11.08 15.36 18.12 o -13 4 1 71.94 100.69 17.67 o -12 4 1 94.41 86.96 17.88 o -11 4 1 1.42 23.94 17.49 o -10 4 1 1295.76 1298.71 25.00 o -9 4 1 176.07 195.56 18.55 o -8 4 1 2507.43 2495.25 32.11 o -7 4 1 385.18 427.98 18.84 o -6 4 1 817.26 813.96 18.31 o -5 4 1 131.25 122.86 20.56 o -4 4 1 2955.93 3068.93 41.16 o -3 4 1 6017.12 6596.60 50.03 o -2 4 1 1552.80 1489.48 28.91 o -1 4 1 629.25 609.88 30.46 o 0 4 1 16704.60 16481.11 480.33 o 1 4 1 3631.69 4055.66 29.35 o 2 4 1 1063.97 1168.09 18.42 o 3 4 1 4765.28 5085.82 37.32 o 4 4 1 2849.45 2868.27 43.81 o 5 4 1 313.75 617.32 87.74 o 6 4 1 4170.88 3921.19 39.83 o 7 4 1 131.68 181.52 22.61 o 8 4 1 4463.21 4224.28 52.40 o 9 4 1 45.30 67.38 16.30 o 10 4 1 924.50 946.01 19.29 o 11 4 1 12.00 19.73 17.81 o 12 4 1 68.38 122.11 26.51 o 13 4 1 24.11 56.06 19.23 o -13 5 1 89.52 92.78 20.39 o -12 5 1 757.64 812.65 39.83 o -11 5 1 376.87 374.63 18.67 o -10 5 1 1932.22 1880.76 47.43 o -9 5 1 83.72 103.82 18.71 o -8 5 1 211.03 243.49 18.05 o -7 5 1 35.86 37.27 18.22 o -6 5 1 642.45 672.70 20.44 o -5 5 1 677.42 686.72 21.92 o -4 5 1 384.40 338.96 19.88 o -3 5 1 1666.49 1751.13 47.15 o -2 5 1 123.80 145.96 25.91 o -1 5 1 2240.36 2232.12 39.15 o 0 5 1 106.71 65.47 19.11 o 1 5 1 334.80 518.04 34.12 o 2 5 1 14711.11 14860.46 158.85 o 3 5 1 1180.10 1249.92 18.36 o 4 5 1 7943.62 7904.33 104.67 o 5 5 1 157.05 148.76 15.67 o 6 5 1 2223.01 2237.41 31.53 o 7 5 1 739.68 706.08 18.58 o 8 5 1 0.33 39.82 18.10 o 9 5 1 8.56 10.30 17.54 o 10 5 1 71.04 88.45 18.40 o 11 5 1 44.68 55.10 18.61 o 12 5 1 98.62 126.71 18.56 o 13 5 1 6.47 30.74 18.87 o -13 6 1 79.00 90.42 19.70 o -12 6 1 1.10 -3.46 19.61 o -11 6 1 272.59 273.19 19.45 o -10 6 1 295.54 281.43 20.03 o -9 6 1 244.35 236.55 20.31 o -8 6 1 734.88 696.47 23.50 o -7 6 1 1695.48 1586.82 39.65 o -6 6 1 68.96 69.18 21.39 o -5 6 1 2852.25 2891.61 79.71 o -4 6 1 3689.67 3657.62 28.54 o -3 6 1 1224.85 1444.24 45.24 o -2 6 1 10980.34 10892.20 143.85 o -1 6 1 242.73 322.96 23.86 o 0 6 1 6057.78 5966.38 128.46 o 1 6 1 389.54 393.85 21.05 o 2 6 1 7867.71 7761.45 121.04 o 3 6 1 25.21 57.09 17.45 o 4 6 1 2273.57 2436.98 21.44 o 5 6 1 3584.15 3599.53 30.20 o 6 6 1 557.10 532.01 20.90 o 7 6 1 719.32 684.96 19.27 o 8 6 1 1795.22 1784.35 37.04 o 9 6 1 351.88 364.16 18.82 o 10 6 1 500.75 504.17 19.22 o 11 6 1 22.34 41.20 18.91 o 12 6 1 7.00 9.67 17.61 o 13 6 1 19.54 52.55 31.16 o -12 7 1 34.88 76.49 22.15 o -11 7 1 376.60 2136.78 971.93 o -10 7 1 26.74 54.99 22.26 o -9 7 1 109.14 136.14 21.50 o -8 7 1 65.96 69.06 21.48 o -7 7 1 1.41 16.02 22.95 o -6 7 1 4146.09 4106.33 83.27 o -5 7 1 26.53 47.32 22.36 o -4 7 1 153.32 163.97 22.43 o -3 7 1 281.40 262.64 20.08 o -2 7 1 394.30 383.61 19.96 o -1 7 1 448.80 451.23 22.80 o 0 7 1 5277.77 5517.40 110.60 o 1 7 1 4411.85 4291.06 29.87 o 2 7 1 3031.57 2982.43 33.06 o 3 7 1 6281.48 5970.16 124.43 o 4 7 1 9411.52 9546.58 135.21 o 5 7 1 4531.14 4490.27 59.28 o 6 7 1 1344.33 1402.77 34.74 o 7 7 1 103.48 134.65 18.31 o 8 7 1 1091.34 1067.10 26.15 o 9 7 1 145.26 156.65 19.58 o 10 7 1 7.74 25.39 18.56 o 11 7 1 105.68 4248.37 1711.52 o 12 7 1 56.92 56.52 24.37 o -12 8 1 19.18 -14.97 22.03 o -11 8 1 3.18 -18.14 35.09 o -10 8 1 1.99 76.51 30.35 o -9 8 1 131.68 85.93 38.44 o -8 8 1 2.03 4.89 21.98 o -7 8 1 597.92 588.88 22.94 o -6 8 1 972.46 895.58 23.30 o -5 8 1 116.90 134.36 24.08 o -4 8 1 955.66 939.36 29.77 o -3 8 1 1913.38 1980.70 28.22 o -2 8 1 1364.34 1300.50 20.43 o -1 8 1 5246.30 4888.05 66.38 o 0 8 1 10190.63 10101.97 161.30 o 1 8 1 1968.32 1841.05 22.24 o 2 8 1 3890.73 4022.57 31.18 o 3 8 1 1.53 105.36 53.15 o 4 8 1 129.13 151.91 20.60 o 5 8 1 126.05 125.92 17.48 o 6 8 1 758.69 730.47 22.05 o 7 8 1 919.96 810.69 26.15 o 8 8 1 27.83 48.67 30.09 o 9 8 1 704.75 739.70 32.54 o 10 8 1 0.48 45.86 21.41 o 11 8 1 241.34 249.30 24.10 o 12 8 1 0.56 36.21 22.09 o -12 9 1 16.97 88.92 24.84 o -11 9 1 230.94 220.90 28.92 o -10 9 1 174.69 227.70 32.61 o -9 9 1 41.62 66.41 22.32 o -8 9 1 507.11 484.42 22.63 o -7 9 1 106.53 131.24 22.13 o -6 9 1 1528.20 1551.86 45.99 o -5 9 1 1021.84 891.05 22.97 o -4 9 1 51.06 94.13 23.30 o -3 9 1 309.95 318.41 19.73 o -2 9 1 929.36 1010.88 18.51 o -1 9 1 1221.84 1183.26 36.55 o 0 9 1 498.77 505.57 21.49 o 1 9 1 7950.73 7716.86 49.84 o 2 9 1 338.50 416.80 20.26 o 3 9 1 5670.96 5393.22 82.16 o 4 9 1 808.34 839.75 17.17 o 5 9 1 6411.63 6267.02 134.27 o 6 9 1 16.75 1.29 21.11 o 7 9 1 1306.80 1235.54 32.85 o 8 9 1 47.79 72.41 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