#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:48:54 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181295 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/73/2237363.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_2237363_Fobs loop_ _publ_author_name 'Awwadi, Firas F.' _publ_section_title ; trans-Dibromidobis(3-methylpyridine-\kN)copper(II) ; _journal_coeditor_code LR2097 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m116 _journal_volume 69 _journal_year 2013 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 92.540 _cell_angle_gamma 90.000 _cell_length_a 4.0171 _cell_length_b 14.1050 _cell_length_c 11.8990 _exptl_crystal_F_000 398.00 _reflns_d_resolution_high 0.7697 _cod_data_source_file lr2097Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' bt597 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 148.10 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 3357.05 3446.25 146.30 o 2 0 0 2705.56 2731.07 90.00 o 3 0 0 5838.57 5545.80 175.63 o 4 0 0 1888.24 2141.24 140.77 o 5 0 0 849.59 769.39 100.49 o 1 1 0 12.61 10.18 4.48 o 2 1 0 485.49 486.10 28.40 o 3 1 0 202.28 212.69 17.57 o 4 1 0 1.21 0.46 36.77 o 5 1 0 27.42 -7.35 66.16 o 0 2 0 7444.25 8895.49 255.47 o 1 2 0 5536.71 5935.55 110.35 o 2 2 0 1002.66 930.57 25.50 o 3 2 0 6553.40 6314.79 124.90 o 4 2 0 413.04 440.31 38.02 o 5 2 0 1349.67 1557.86 176.23 o 1 3 0 2064.70 2071.30 99.35 o 2 3 0 2911.42 2886.67 60.23 o 3 3 0 953.45 928.90 34.11 o 4 3 0 33.05 56.22 33.60 o 5 3 0 480.59 468.37 66.07 o 0 4 0 8165.16 9452.86 332.72 o 1 4 0 46.74 43.51 8.44 o 2 4 0 669.89 696.32 25.51 o 3 4 0 1262.31 1215.88 40.26 o 4 4 0 748.32 675.34 58.50 o 5 4 0 423.14 511.60 88.26 o 1 5 0 6322.31 6762.65 144.09 o 2 5 0 6489.72 6408.28 139.29 o 3 5 0 1711.95 1691.34 50.12 o 4 5 0 39.18 81.70 35.87 o 5 5 0 430.50 450.96 68.79 o 0 6 0 7552.41 8960.57 334.36 o 1 6 0 2390.50 2532.79 61.89 o 2 6 0 1778.45 1707.59 42.43 o 3 6 0 1384.63 1403.32 95.71 o 4 6 0 96.72 98.91 39.91 o 1 7 0 3372.78 3295.29 82.42 o 2 7 0 8327.85 8525.99 212.94 o 3 7 0 1195.27 1209.54 111.09 o 4 7 0 2.04 -9.83 27.65 o 0 8 0 283.91 189.90 35.89 o 1 8 0 2802.16 2699.53 68.70 o 2 8 0 826.69 759.61 31.86 o 3 8 0 334.48 340.08 66.79 o 4 8 0 1165.03 1145.95 63.21 o 1 9 0 3657.86 3709.74 161.59 o 2 9 0 1697.66 1579.75 60.65 o 3 9 0 1996.01 1897.09 106.50 o 4 9 0 8.31 -41.44 37.65 o 0 10 0 648.60 601.55 67.28 o 1 10 0 4237.31 4321.06 125.20 o 2 10 0 334.27 406.95 67.18 o 3 10 0 344.75 355.18 47.40 o 4 10 0 1380.83 1502.00 123.98 o 1 11 0 68.58 80.23 29.46 o 2 11 0 2858.65 2733.42 93.25 o 3 11 0 78.07 21.82 40.08 o 4 11 0 0.74 68.92 47.17 o 0 12 0 1738.26 1895.85 128.87 o 1 12 0 5701.74 5933.36 248.88 o 2 12 0 1038.80 1031.82 57.17 o 3 12 0 242.47 224.57 52.49 o 1 13 0 330.40 390.20 40.74 o 2 13 0 25.02 34.01 28.01 o 3 13 0 37.36 58.19 49.39 o 0 14 0 1208.28 1401.72 115.10 o 1 14 0 4021.22 4146.15 138.04 o 2 14 0 339.54 459.63 58.93 o 3 14 0 258.90 175.68 54.62 o 1 15 0 263.00 244.90 45.79 o 2 15 0 160.75 164.40 39.68 o 0 16 0 202.79 224.11 69.17 o 1 16 0 2754.15 2696.56 127.03 o 2 16 0 304.97 251.16 48.51 o 1 17 0 1024.53 1263.48 216.42 o 0 18 0 85.49 213.49 81.75 o -5 1 1 2.63 -3.87 56.99 o -4 1 1 133.12 135.49 39.42 o -3 1 1 7777.81 7373.40 192.89 o -2 1 1 1484.19 1400.66 32.96 o -1 1 1 8258.10 8422.83 172.94 o 1 1 1 2181.69 2248.92 86.65 o 2 1 1 17057.81 17570.58 509.82 o 3 1 1 255.81 295.21 20.82 o 4 1 1 162.39 214.18 32.89 o 5 1 1 2167.55 2129.50 109.55 o -5 2 1 387.81 447.17 62.52 o -4 2 1 451.49 482.62 40.36 o -3 2 1 79.37 91.01 14.00 o -2 2 1 609.48 595.42 21.76 o -1 2 1 5742.83 5988.99 124.67 o 0 2 1 965.80 1111.57 44.57 o 1 2 1 153.88 158.68 10.55 o 2 2 1 292.86 275.98 22.41 o 3 2 1 1037.21 1018.98 50.22 o 4 2 1 201.23 242.93 41.44 o 5 2 1 44.60 -22.22 64.79 o -5 3 1 4.75 -8.01 78.41 o -4 3 1 1.95 3.44 24.61 o -3 3 1 7159.98 6953.37 154.84 o -2 3 1 391.60 362.29 24.68 o -1 3 1 3307.62 3201.64 70.65 o 0 3 1 10747.11 12833.12 303.23 o 1 3 1 3122.63 3335.90 65.78 o 3 3 1 96.93 90.54 18.04 o 4 3 1 25.16 -10.77 20.03 o 5 3 1 1404.47 1525.53 98.64 o -5 4 1 632.46 751.52 96.94 o -4 4 1 1369.31 1330.13 139.31 o -3 4 1 207.85 202.53 24.82 o -2 4 1 1566.96 1510.17 41.14 o -1 4 1 7069.72 7425.71 155.91 o 0 4 1 5731.72 6842.87 144.47 o 1 4 1 809.28 832.94 23.14 o 2 4 1 2016.14 1938.24 44.41 o 3 4 1 2317.07 2254.38 53.94 o 4 4 1 1515.41 1493.73 55.27 o 5 4 1 6.42 31.78 49.74 o -5 5 1 1.41 -26.51 49.15 o -4 5 1 0.05 -3.86 32.78 o -3 5 1 1854.37 1849.31 66.84 o -2 5 1 52.67 89.48 12.01 o -1 5 1 1305.38 1264.77 52.72 o 0 5 1 5217.09 5771.30 151.45 o 1 5 1 1.39 8.35 6.85 o 2 5 1 3002.73 2850.32 60.28 o 3 5 1 305.44 317.54 27.61 o 4 5 1 12.61 31.25 27.87 o -4 6 1 1295.19 1304.49 142.36 o -3 6 1 237.47 223.68 25.01 o -2 6 1 1582.93 1598.63 45.31 o -1 6 1 5313.05 5398.15 118.82 o 0 6 1 11640.35 13869.34 288.15 o 1 6 1 539.07 484.82 33.15 o 2 6 1 1771.29 1624.87 50.17 o 3 6 1 4327.26 3983.05 113.99 o 4 6 1 1815.35 1704.60 89.59 o -4 7 1 254.08 265.81 46.10 o -3 7 1 185.70 165.88 33.16 o -2 7 1 1712.22 1697.40 58.33 o -1 7 1 2643.72 2813.87 69.61 o 0 7 1 2330.13 2627.84 81.26 o 1 7 1 3810.04 4081.98 149.63 o 2 7 1 2039.44 1956.25 69.84 o 3 7 1 801.14 761.53 42.26 o 4 7 1 309.19 285.47 80.43 o -4 8 1 1173.57 1041.24 74.77 o -3 8 1 202.80 270.51 38.24 o -2 8 1 1120.38 1039.97 37.89 o -1 8 1 8047.44 8263.03 179.62 o 0 8 1 3968.51 4528.25 182.22 o 1 8 1 338.28 376.29 28.74 o 2 8 1 1196.74 1146.75 57.64 o 3 8 1 3855.68 3474.87 190.50 o 4 8 1 836.63 832.14 71.01 o -4 9 1 970.16 956.76 74.17 o -3 9 1 4.81 -36.79 27.98 o -2 9 1 5158.83 4929.35 134.72 o -1 9 1 1229.33 1296.26 47.71 o 0 9 1 141.26 208.73 33.66 o 1 9 1 5159.26 5007.47 137.90 o 2 9 1 8.05 18.85 20.26 o 3 9 1 623.40 505.28 133.42 o 4 9 1 641.81 707.42 67.09 o -4 10 1 958.64 981.10 123.41 o -3 10 1 158.73 150.05 38.86 o -2 10 1 1112.40 1011.85 70.83 o -1 10 1 2839.43 2654.25 106.20 o 0 10 1 2172.22 2530.87 100.61 o 1 10 1 153.95 159.59 26.47 o 2 10 1 1469.45 1467.66 63.45 o 3 10 1 429.88 388.47 49.55 o 4 10 1 1102.80 999.88 82.58 o -4 11 1 460.73 393.64 60.87 o -3 11 1 1029.90 1014.98 72.23 o -2 11 1 2768.15 2665.94 90.36 o -1 11 1 10.03 26.46 17.77 o 0 11 1 115.84 143.00 32.26 o 1 11 1 6749.25 6870.26 187.57 o 2 11 1 887.54 875.57 51.06 o 3 11 1 597.67 694.23 119.15 o 4 11 1 852.40 782.19 75.88 o -3 12 1 44.55 -12.32 36.34 o -2 12 1 105.12 96.47 29.67 o -1 12 1 342.95 376.08 39.05 o 0 12 1 533.22 473.23 72.42 o 1 12 1 0.58 -17.46 23.52 o 2 12 1 19.33 16.70 26.57 o 3 12 1 411.79 439.15 58.65 o -3 13 1 802.03 803.09 74.26 o -2 13 1 4649.65 4729.78 144.90 o -1 13 1 206.65 230.69 35.33 o 0 13 1 5.46 -20.24 26.45 o 1 13 1 8125.56 8016.52 304.49 o 2 13 1 711.25 574.37 48.06 o 3 13 1 631.47 623.06 68.12 o -3 14 1 1.48 46.34 49.18 o -2 14 1 30.43 41.15 55.51 o -1 14 1 160.17 221.62 39.21 o 0 14 1 28.56 25.17 47.40 o 1 14 1 4.90 0.35 26.76 o 2 14 1 27.02 36.54 32.35 o 3 14 1 1.86 15.30 49.84 o -2 15 1 4664.33 4536.89 203.84 o -1 15 1 397.69 470.90 57.64 o 0 15 1 7.07 2.41 47.48 o 1 15 1 5949.55 6069.55 261.63 o 2 15 1 93.82 119.30 39.43 o -2 16 1 167.35 182.55 73.89 o -1 16 1 656.19 707.97 71.31 o 0 16 1 883.19 979.23 77.12 o 1 16 1 4.44 24.15 37.33 o 2 16 1 38.80 92.99 41.65 o -1 17 1 38.91 138.26 64.05 o 0 17 1 29.18 31.58 43.27 o 1 17 1 1745.51 1694.88 102.81 o 0 18 1 921.21 1056.01 87.32 o -5 0 2 431.79 535.18 91.20 o -4 0 2 1418.39 1567.28 116.17 o -3 0 2 1882.36 1845.43 70.52 o -2 0 2 2966.57 3019.25 97.40 o -1 0 2 21366.65 21599.71 876.86 o 0 0 2 3529.54 3921.20 98.18 o 1 0 2 4996.61 5175.35 153.89 o 2 0 2 18710.43 18994.58 783.11 o 3 0 2 1161.01 1172.99 56.14 o 4 0 2 1658.98 1736.75 208.53 o 5 0 2 458.09 499.96 93.47 o -5 1 2 6.23 4.55 49.09 o -4 1 2 59.68 97.56 36.39 o -3 1 2 545.18 526.49 30.45 o -2 1 2 15.90 7.05 9.18 o -1 1 2 78.78 77.65 9.74 o 0 1 2 244.96 278.28 12.13 o 1 1 2 13567.52 14233.05 334.93 o 2 1 2 1722.46 1944.59 61.89 o 3 1 2 47.39 58.60 14.13 o 4 1 2 99.96 91.68 35.77 o 5 1 2 183.19 135.45 53.13 o -5 2 2 688.04 778.22 93.42 o -4 2 2 1579.71 1633.62 94.39 o -3 2 2 2867.52 2952.05 86.57 o -2 2 2 570.31 509.49 25.98 o -1 2 2 21236.88 21895.59 513.20 o 0 2 2 192.92 201.45 8.62 o 1 2 2 117.67 139.34 11.00 o 2 2 2 10295.83 10113.45 211.78 o 3 2 2 1062.63 1054.27 37.70 o 4 2 2 1416.07 1393.78 53.15 o 5 2 2 564.80 604.18 68.68 o -5 3 2 73.67 79.27 50.53 o -4 3 2 821.81 830.38 61.34 o -3 3 2 1118.52 1102.79 40.13 o -2 3 2 2344.64 2373.67 57.31 o -1 3 2 1267.04 1361.89 31.77 o 0 3 2 7242.34 7770.74 127.70 o 1 3 2 2874.87 2964.78 67.53 o 2 3 2 1417.71 1449.42 40.27 o 3 3 2 465.41 450.26 25.80 o 4 3 2 1271.77 1285.10 52.16 o 5 3 2 146.82 160.80 86.33 o -5 4 2 136.66 117.51 57.87 o -4 4 2 500.37 524.04 42.93 o -3 4 2 343.27 341.63 39.35 o -2 4 2 686.79 694.03 26.90 o -1 4 2 10155.49 10427.97 215.87 o 0 4 2 25.76 49.59 9.29 o 1 4 2 33.93 12.34 7.87 o 2 4 2 6602.20 6190.26 109.07 o 3 4 2 301.65 277.32 23.42 o 4 4 2 421.57 403.47 63.08 o 5 4 2 291.63 321.15 63.01 o -5 5 2 132.77 162.18 56.76 o -4 5 2 1546.69 1586.13 85.39 o -3 5 2 4278.81 4231.61 102.98 o -2 5 2 160.18 151.57 13.59 o -1 5 2 86.02 70.10 10.77 o 1 5 2 4067.19 4114.54 93.78 o 2 5 2 1774.60 1824.45 44.64 o 3 5 2 476.97 455.94 25.35 o 4 5 2 1323.30 1360.04 114.29 o -4 6 2 327.18 336.55 47.22 o -3 6 2 715.41 728.09 35.44 o -2 6 2 627.44 607.24 26.61 o 0 6 2 3073.99 3796.33 88.14 o 1 6 2 2595.26 2571.71 75.73 o 2 6 2 2039.79 1925.28 49.51 o 3 6 2 150.00 162.86 18.58 o 4 6 2 243.51 242.40 44.71 o -4 7 2 2073.65 2183.25 105.94 o -3 7 2 3250.29 3064.11 96.06 o -2 7 2 921.88 917.60 34.36 o -1 7 2 1137.95 1147.74 36.77 o 0 7 2 5814.56 6607.92 186.21 o 1 7 2 8063.72 8128.66 205.27 o 2 7 2 534.95 478.06 25.62 o 3 7 2 175.67 228.42 35.07 o 4 7 2 1893.25 1875.10 96.19 o -4 8 2 175.06 219.55 59.31 o -3 8 2 746.17 727.65 66.43 o -2 8 2 2480.65 2427.91 68.48 o -1 8 2 4.63 26.05 13.06 o 0 8 2 1904.79 1959.34 55.66 o 1 8 2 2142.79 2058.40 103.51 o 2 8 2 173.75 166.95 25.14 o 3 8 2 2631.35 2435.58 85.03 o 4 8 2 567.78 624.47 142.39 o -4 9 2 489.66 506.73 59.23 o -3 9 2 2292.92 2095.52 79.82 o -2 9 2 1510.32 1408.34 47.93 o -1 9 2 1156.44 1224.77 43.08 o 0 9 2 3420.38 3802.73 129.41 o 1 9 2 5057.08 5314.34 146.76 o 2 9 2 656.42 651.45 43.00 o 3 9 2 477.31 463.12 41.34 o 4 9 2 1357.91 1263.99 86.88 o -4 10 2 99.67 129.13 97.14 o -3 10 2 4.95 43.29 34.06 o -2 10 2 4465.41 4162.40 160.11 o -1 10 2 54.54 60.94 17.62 o 0 10 2 4997.88 5458.71 148.78 o 1 10 2 2616.19 2688.63 89.20 o 2 10 2 640.78 702.95 90.14 o 3 10 2 1352.74 1303.44 63.65 o 4 10 2 161.57 107.81 82.35 o -4 11 2 571.14 303.47 68.67 o -3 11 2 675.92 699.45 61.89 o -2 11 2 35.66 57.55 24.82 o -1 11 2 75.47 107.45 20.82 o 0 11 2 2730.70 3133.71 142.64 o 1 11 2 1089.70 1151.45 76.50 o 2 11 2 103.49 80.46 27.01 o 3 11 2 70.95 70.21 31.49 o 4 11 2 404.75 213.58 114.62 o -3 12 2 0.59 18.03 38.21 o -2 12 2 4226.92 4324.53 133.69 o -1 12 2 2070.94 2033.04 89.83 o 0 12 2 1314.51 1565.44 80.73 o 1 12 2 1393.68 1563.08 67.97 o 2 12 2 374.94 425.59 40.88 o 3 12 2 5002.71 4830.59 150.62 o -3 13 2 45.52 120.62 46.59 o -2 13 2 13.35 8.83 29.91 o -1 13 2 203.01 212.21 28.96 o 0 13 2 63.39 54.90 63.97 o 1 13 2 46.99 101.28 34.11 o 2 13 2 10.45 19.91 29.04 o 3 13 2 0.10 9.04 44.53 o -3 14 2 2.14 -3.78 108.86 o -2 14 2 4844.78 4723.92 148.84 o -1 14 2 488.80 547.94 48.84 o 0 14 2 3991.24 4383.01 166.43 o 1 14 2 2576.00 2740.36 119.40 o 2 14 2 719.93 660.23 59.34 o 3 14 2 2727.43 2521.37 159.10 o -2 15 2 175.19 177.29 109.21 o -1 15 2 124.39 108.21 37.90 o 0 15 2 212.18 381.25 89.80 o 1 15 2 550.69 542.03 59.12 o 2 15 2 34.41 65.97 37.01 o -2 16 2 2603.08 2657.31 148.80 o -1 16 2 419.94 581.04 99.79 o 0 16 2 1858.34 2069.38 109.07 o 1 16 2 1360.76 1381.37 88.51 o 2 16 2 353.50 337.51 70.22 o -1 17 2 270.78 370.46 72.68 o 0 17 2 865.15 1188.65 89.36 o 1 17 2 725.23 776.26 74.08 o 0 18 2 372.33 439.12 66.83 o -5 1 3 199.15 184.62 52.36 o -4 1 3 4764.09 5078.39 181.94 o -3 1 3 325.05 310.30 36.00 o -2 1 3 784.66 788.02 30.34 o -1 1 3 20864.71 21354.87 501.09 o 0 1 3 4070.73 4414.79 84.44 o 1 1 3 13172.76 13552.79 208.43 o 2 1 3 4040.02 3972.52 105.65 o 3 1 3 274.19 263.57 30.96 o 4 1 3 4688.92 4889.46 108.62 o 5 1 3 62.78 139.07 52.06 o -5 2 3 35.71 22.70 48.77 o -4 2 3 0.25 -17.06 32.07 o -3 2 3 695.57 692.81 52.82 o -2 2 3 662.52 632.18 28.68 o -1 2 3 1411.15 1468.90 44.95 o 0 2 3 278.88 272.70 14.37 o 1 2 3 1919.24 1932.34 42.96 o 2 2 3 971.85 965.38 37.33 o 3 2 3 1048.74 1053.77 38.81 o 4 2 3 94.57 109.15 21.72 o 5 2 3 188.41 274.47 59.41 o -5 3 3 333.55 308.05 60.37 o -4 3 3 1903.50 2061.25 122.26 o -3 3 3 164.60 170.55 36.35 o -2 3 3 731.96 721.48 31.81 o -1 3 3 9831.95 10034.62 185.70 o 0 3 3 1626.48 1780.92 34.91 o 1 3 3 7271.64 7042.27 133.96 o 2 3 3 333.62 294.59 16.23 o 3 3 3 1109.53 1233.56 62.86 o 4 3 3 2185.94 2218.57 85.95 o -5 4 3 459.28 513.24 71.65 o -4 4 3 64.15 48.02 27.78 o -3 4 3 1222.84 1190.03 43.21 o -2 4 3 5432.91 5622.91 125.58 o -1 4 3 1584.52 1494.54 35.33 o 0 4 3 0.89 -0.28 5.88 o 1 4 3 4539.62 4629.61 92.36 o 2 4 3 4509.91 4491.06 113.12 o 3 4 3 711.57 706.74 34.84 o 4 4 3 10.59 23.13 23.51 o -4 5 3 925.83 953.45 57.74 o -3 5 3 31.50 27.57 16.63 o -2 5 3 428.85 413.37 28.31 o -1 5 3 2265.04 2074.10 46.81 o 0 5 3 27.94 24.47 6.73 o 1 5 3 5910.31 6261.55 121.62 o 2 5 3 1944.05 1910.20 47.50 o 3 5 3 61.98 76.09 16.82 o 4 5 3 1441.51 1343.99 64.06 o -4 6 3 3.62 23.55 31.43 o -3 6 3 2770.06 2544.69 71.60 o -2 6 3 6084.50 6011.07 119.98 o -1 6 3 4481.90 4464.90 90.52 o 0 6 3 1577.88 1758.86 37.60 o 1 6 3 3298.25 3076.89 75.74 o 2 6 3 6612.01 6406.20 127.28 o 3 6 3 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