#------------------------------------------------------------------------------ #$Date: 2016-04-02 20:32:22 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180747 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/00/68/2006866.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_2006866_Fobs loop_ _publ_author_name 'Corzo-Su\'arez, R.' 'Garc\'ia-Granda, S.' 'D\'iaz, I.' 'Fern\'andez-Herrero, V.' 'Mart\'inez, J. L.' _publ_section_title ; Redetermination of Bis(2-aminopyrimidinium) Tetrabromocopper(II) at 200 and 100K ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1786 _journal_page_last 1789 _journal_volume 53 _journal_year 1997 _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 99.867 _cell_angle_gamma 90.000 _cell_length_a 7.2590 _cell_length_b 13.7573 _cell_length_c 7.3766 _exptl_crystal_F_000 542.00 _reflns_d_resolution_high 0.6201 _cod_data_source_file na1316IIsup3.hkl _cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' SHELXL on II' _shelx_refln_list_code 4 _shelx_f_calc_maximum 248.30 _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 12635.98 11889.00 97.47 o 2 0 0 16642.41 16296.04 389.72 o 3 0 0 4219.82 4306.09 88.47 o 4 0 0 8800.81 8309.58 150.65 o 5 0 0 8631.37 8333.52 180.90 o 6 0 0 830.31 783.57 58.88 o 7 0 0 1869.14 1703.32 66.32 o 8 0 0 1581.94 1409.62 81.76 o 9 0 0 1465.30 1422.05 90.99 o 10 0 0 650.82 673.65 92.89 o 11 0 0 1877.92 1968.27 132.46 o 1 1 0 46.25 108.29 9.49 o 2 1 0 1524.63 1643.81 43.32 o 3 1 0 1420.02 1532.97 33.30 o 4 1 0 329.43 387.17 27.14 o 5 1 0 365.13 380.09 34.94 o 6 1 0 5.12 34.76 115.31 o 7 1 0 18.50 -85.27 100.44 o 8 1 0 811.53 873.68 64.67 o 9 1 0 72.02 -5.41 227.42 o 10 1 0 150.85 128.53 96.53 o 11 1 0 568.03 525.75 333.13 o 0 2 0 20266.18 20357.78 182.73 o 1 2 0 7416.14 7972.63 84.22 o 2 2 0 11605.69 12174.42 130.21 o 3 2 0 383.51 388.81 20.48 o 4 2 0 6115.20 5630.99 233.68 o 5 2 0 2920.20 2734.27 67.88 o 6 2 0 690.92 656.28 43.23 o 7 2 0 2751.60 2504.94 72.48 o 8 2 0 502.90 536.20 151.77 o 9 2 0 776.98 878.80 300.03 o 10 2 0 327.09 315.12 189.50 o 11 2 0 1744.46 1958.42 133.77 o 1 3 0 38104.89 38217.36 604.48 o 2 3 0 5097.76 5538.44 94.55 o 3 3 0 9244.61 8962.96 140.72 o 4 3 0 4691.11 4509.21 119.89 o 5 3 0 90.36 116.97 69.91 o 6 3 0 402.50 485.18 87.86 o 7 3 0 77.03 147.13 132.55 o 8 3 0 1060.42 1164.22 75.61 o 9 3 0 771.64 770.38 218.58 o 10 3 0 1824.62 1927.60 169.92 o 11 3 0 1411.03 1554.87 130.03 o 0 4 0 11995.29 13143.95 223.31 o 1 4 0 7533.13 8022.92 116.75 o 2 4 0 3051.88 3493.57 126.91 o 3 4 0 184.44 185.11 20.06 o 4 4 0 1780.54 1950.55 128.74 o 5 4 0 530.15 562.17 75.05 o 6 4 0 1796.95 1949.27 135.14 o 7 4 0 1553.45 1566.43 212.48 o 8 4 0 307.20 274.85 77.31 o 9 4 0 2.45 29.50 149.08 o 10 4 0 0.14 153.41 236.27 o 11 4 0 251.15 182.00 225.98 o 1 5 0 57285.28 55903.83 339.48 o 2 5 0 4076.67 4274.81 214.15 o 3 5 0 11231.94 11851.04 352.35 o 4 5 0 4819.54 4732.10 342.43 o 5 5 0 321.16 385.89 117.45 o 6 5 0 1088.29 1143.12 55.11 o 7 5 0 13.66 -11.50 187.31 o 8 5 0 2270.98 2271.20 125.99 o 9 5 0 406.50 518.01 69.58 o 10 5 0 2020.25 2055.61 116.79 o 11 5 0 1716.74 1915.08 130.93 o 0 6 0 909.96 1090.60 49.42 o 1 6 0 257.90 292.84 32.03 o 2 6 0 4542.23 4384.12 162.14 o 3 6 0 4010.69 4153.45 89.08 o 4 6 0 76.86 333.21 176.33 o 5 6 0 2105.38 2058.28 107.99 o 6 6 0 963.07 922.75 54.46 o 7 6 0 32.25 54.19 97.67 o 8 6 0 8.61 -5.62 130.52 o 9 6 0 1047.16 1124.54 167.17 o 10 6 0 1510.00 1664.63 106.84 o 11 6 0 1.82 -227.86 237.59 o 1 7 0 9139.21 9237.74 373.40 o 2 7 0 3757.06 4028.10 84.69 o 3 7 0 2435.76 2372.02 159.55 o 4 7 0 2108.78 2169.33 83.43 o 5 7 0 16.70 48.20 105.55 o 6 7 0 991.42 1089.28 109.82 o 7 7 0 66.31 93.05 180.44 o 8 7 0 840.57 884.62 79.50 o 9 7 0 318.67 290.74 174.50 o 10 7 0 1119.11 1317.31 237.19 o 0 8 0 12663.61 12870.61 316.96 o 1 8 0 101.84 94.91 70.32 o 2 8 0 29460.27 29996.58 773.34 o 3 8 0 6699.20 6721.01 146.43 o 4 8 0 197.96 290.67 69.86 o 5 8 0 143.47 18.21 62.48 o 6 8 0 1110.27 1119.98 59.75 o 7 8 0 8.26 108.95 77.04 o 8 8 0 19.06 -70.87 312.23 o 9 8 0 2881.76 2976.24 141.55 o 10 8 0 1428.18 1434.44 163.36 o 1 9 0 17.05 132.02 78.72 o 2 9 0 213.47 171.85 48.62 o 3 9 0 0.71 -81.83 81.83 o 4 9 0 128.34 164.10 48.44 o 5 9 0 342.08 383.23 46.49 o 6 9 0 80.56 150.75 106.34 o 7 9 0 264.93 281.53 74.41 o 8 9 0 162.65 229.97 84.77 o 9 9 0 127.22 92.57 267.24 o 10 9 0 80.60 -197.77 432.43 o 0 10 0 22004.62 21842.82 471.32 o 1 10 0 2.80 31.14 51.26 o 2 10 0 18198.31 17281.76 524.40 o 3 10 0 8616.44 8286.02 165.68 o 4 10 0 84.36 138.95 95.76 o 5 10 0 105.25 -23.73 137.74 o 6 10 0 220.31 213.01 119.71 o 7 10 0 4.37 43.83 132.70 o 8 10 0 2.36 -27.00 151.73 o 9 10 0 2696.30 2881.11 123.70 o 10 10 0 1602.83 1898.63 199.21 o 1 11 0 2187.57 2292.09 162.14 o 2 11 0 371.34 452.48 52.32 o 3 11 0 2483.53 2505.75 76.88 o 4 11 0 9.62 -67.78 99.26 o 5 11 0 859.35 973.71 61.34 o 6 11 0 32.65 77.80 146.58 o 7 11 0 88.14 118.54 148.88 o 8 11 0 590.90 740.28 137.89 o 9 11 0 259.03 271.48 96.27 o 10 11 0 165.46 162.09 217.61 o 0 12 0 266.17 465.83 77.18 o 1 12 0 21.44 48.70 109.85 o 2 12 0 4987.41 4972.61 495.88 o 3 12 0 3048.85 3214.24 137.74 o 4 12 0 112.40 198.63 133.31 o 5 12 0 97.14 -5.07 119.67 o 6 12 0 1.03 -139.13 139.13 o 7 12 0 92.49 203.66 149.46 o 8 12 0 410.79 520.43 206.53 o 9 12 0 1382.90 1685.41 118.84 o 1 13 0 14912.20 15067.58 1028.98 o 2 13 0 1207.28 1237.32 72.30 o 3 13 0 2935.41 2986.33 90.37 o 4 13 0 1788.52 1713.50 77.94 o 5 13 0 285.79 568.71 250.30 o 6 13 0 32.60 -118.05 137.86 o 7 13 0 25.74 118.80 166.23 o 8 13 0 595.88 697.36 91.43 o 9 13 0 528.38 488.04 124.62 o 0 14 0 44.62 263.88 190.97 o 1 14 0 265.12 175.59 84.47 o 2 14 0 71.27 189.80 80.96 o 3 14 0 1538.05 1528.98 113.48 o 4 14 0 1511.40 1424.83 88.13 o 5 14 0 46.45 5.13 148.79 o 6 14 0 99.79 149.27 113.33 o 7 14 0 152.58 107.42 182.89 o 8 14 0 531.55 503.28 161.53 o 1 15 0 7117.88 6829.75 539.50 o 2 15 0 1187.93 1186.22 129.04 o 3 15 0 2010.00 2064.49 96.72 o 4 15 0 893.71 739.80 316.50 o 5 15 0 16.43 -154.41 154.41 o 6 15 0 72.37 15.59 177.17 o 7 15 0 8.09 -185.59 185.59 o 8 15 0 794.64 1133.32 257.78 o 0 16 0 4255.57 4504.56 193.10 o 1 16 0 464.25 550.25 132.09 o 2 16 0 642.33 641.20 239.17 o 3 16 0 7.94 66.55 149.20 o 4 16 0 1839.87 1991.39 102.02 o 5 16 0 31.32 -29.26 164.06 o 6 16 0 7.81 24.25 168.54 o 7 16 0 490.46 495.73 536.76 o 1 17 0 648.02 567.00 214.15 o 2 17 0 885.22 989.10 95.02 o 3 17 0 29.21 15.58 170.08 o 4 17 0 261.73 44.27 177.35 o 5 17 0 80.00 -225.75 225.75 o 6 17 0 96.84 114.27 190.98 o 7 17 0 425.85 431.69 208.87 o 0 18 0 8817.32 9158.91 283.71 o 1 18 0 675.41 768.78 172.82 o 2 18 0 2364.90 2717.90 126.60 o 3 18 0 90.32 -43.68 173.74 o 4 18 0 1024.34 1242.25 108.61 o 5 18 0 1231.17 1329.41 114.97 o 6 18 0 10.94 38.24 186.45 o 1 19 0 15.62 -208.31 208.31 o 2 19 0 30.75 13.66 205.49 o 3 19 0 223.83 206.06 262.51 o 4 19 0 109.40 196.43 128.70 o 5 19 0 483.27 80.95 216.70 o 0 20 0 3423.50 3556.12 262.96 o 1 20 0 384.40 495.71 145.06 o 2 20 0 627.77 850.48 231.85 o 3 20 0 375.74 308.34 224.95 o 4 20 0 312.00 -91.69 224.78 o 1 21 0 987.34 1128.37 224.83 o 2 21 0 35.47 -232.32 232.32 o 3 21 0 839.63 510.49 243.97 o 0 22 0 305.10 -23.49 377.36 o 1 22 0 467.98 845.90 231.39 o -11 1 1 84.15 -204.09 280.66 o -10 1 1 936.40 1060.40 127.82 o -9 1 1 4152.83 3929.52 160.77 o -8 1 1 12.73 -119.89 162.60 o -7 1 1 7475.65 6332.50 185.48 o -6 1 1 4.20 -28.68 110.43 o -5 1 1 26956.16 24342.81 440.51 o -4 1 1 18494.49 16536.86 289.81 o -3 1 1 1477.17 1436.85 43.93 o -2 1 1 4318.80 4270.58 105.86 o -1 1 1 4312.33 4555.20 90.30 o 0 1 1 4413.16 4848.37 90.30 o 1 1 1 1436.71 1557.04 47.89 o 2 1 1 16918.00 16647.60 230.32 o 3 1 1 16116.79 15965.78 270.29 o 4 1 1 2036.75 2057.35 64.67 o 5 1 1 9668.86 9484.41 238.56 o 6 1 1 2617.81 2426.17 89.69 o 7 1 1 16574.74 15932.53 440.21 o 8 1 1 1596.01 1410.92 108.91 o 9 1 1 1366.89 1496.64 131.79 o 10 1 1 145.89 65.89 257.17 o 11 1 1 689.15 715.37 134.23 o -11 2 1 4.50 -168.09 291.03 o -10 2 1 557.81 443.26 270.59 o -9 2 1 191.15 93.04 221.17 o -8 2 1 2730.75 2586.63 124.16 o -7 2 1 188.28 162.60 138.19 o -6 2 1 6070.87 5463.68 159.55 o -5 2 1 2929.60 2597.00 71.38 o -4 2 1 6999.94 6495.40 198.90 o -3 2 1 7034.82 6457.88 161.68 o -2 2 1 1066.39 990.23 30.81 o -1 2 1 2232.23 2178.76 58.88 o 0 2 1 46.61 57.35 36.30 o 1 2 1 378.69 461.56 23.79 o 2 2 1 1144.96 1284.32 39.66 o 3 2 1 2969.82 3075.95 91.82 o 4 2 1 5024.34 4777.90 138.80 o 5 2 1 739.47 633.92 55.83 o 6 2 1 7128.62 6686.68 199.21 o 7 2 1 178.11 153.14 153.14 o 8 2 1 3111.42 3105.85 140.02 o 9 2 1 275.07 95.79 232.46 o 10 2 1 308.97 314.83 129.96 o 11 2 1 72.06 94.57 285.54 o -11 3 1 1.90 452.10 277.00 o -10 3 1 608.47 256.25 267.85 o -9 3 1 1867.63 1809.02 144.90 o -8 3 1 106.09 -100.67 192.49 o -7 3 1 962.16 873.70 84.50 o -6 3 1 21.07 114.70 56.13 o -5 3 1 10281.47 9403.57 264.79 o -4 3 1 10820.72 10101.86 234.59 o -3 3 1 3.74 7.32 55.22 o -2 3 1 121.69 144.29 21.66 o -1 3 1 2409.06 2409.69 69.86 o 0 3 1 4868.87 4683.33 114.40 o 1 3 1 4036.97 4057.95 112.87 o 2 3 1 10080.96 10111.93 194.94 o 3 3 1 7208.01 7159.83 197.68 o 4 3 1 28.27 -67.42 89.69 o 5 3 1 1213.12 1269.06 63.76 o 6 3 1 817.39 858.75 68.94 o 7 3 1 7234.25 6983.50 192.19 o 8 3 1 1557.63 1447.83 111.96 o 9 3 1 133.30 261.44 216.29 o 10 3 1 1.20 -258.39 258.39 o 11 3 1 44.42 -57.05 341.06 o -11 4 1 57.52 114.40 313.60 o -10 4 1 340.47 260.83 266.93 o -9 4 1 359.10 388.04 131.79 o -8 4 1 6569.66 6163.19 178.46 o -7 4 1 16.04 133.31 69.25 o -6 4 1 17196.65 15174.14 395.97 o -5 4 1 3812.97 3561.92 88.47 o -4 4 1 11991.19 11106.74 262.05 o -3 4 1 12021.15 11988.06 240.08 o -2 4 1 3163.02 3122.32 90.60 o -1 4 1 6155.38 6382.22 139.41 o 0 4 1 0.12 159.85 24.71 o 1 4 1 1557.18 1819.09 54.00 o 2 4 1 2075.86 2282.48 76.88 o 3 4 1 6824.38 6908.15 193.72 o 4 4 1 12261.54 12388.31 289.81 o 5 4 1 2838.73 2958.50 87.25 o 6 4 1 14732.90 14406.91 389.87 o 7 4 1 9.10 -129.65 159.85 o 8 4 1 5966.83 6359.04 195.85 o 9 4 1 741.67 895.97 117.45 o 10 4 1 1074.46 1158.93 136.67 o 11 4 1 176.47 58.57 322.15 o -11 5 1 487.90 368.21 325.81 o -10 5 1 279.87 182.73 266.32 o -9 5 1 32.16 115.01 111.96 o -8 5 1 174.13 117.75 169.92 o -7 5 1 910.28 928.92 81.76 o -6 5 1 1413.88 1339.84 76.27 o -5 5 1 267.06 312.08 48.20 o -4 5 1 780.11 812.38 47.59 o -3 5 1 2629.57 2661.98 82.06 o -2 5 1 1498.63 1469.49 48.81 o -1 5 1 305.96 322.76 28.07 o 0 5 1 1560.47 1611.34 56.44 o 1 5 1 2961.77 3163.50 90.60 o 2 5 1 1036.59 1039.35 40.57 o 3 5 1 119.57 175.41 34.17 o 4 5 1 1104.86 1160.46 57.05 o 5 5 1 1831.79 1843.19 77.79 o 6 5 1 546.63 555.21 62.23 o 7 5 1 2.29 -61.32 152.23 o 8 5 1 188.22 -61.01 213.24 o 9 5 1 612.12 832.52 122.03 o 10 5 1 133.15 0.00 269.98 o 11 5 1 60.29 -39.35 326.11 o -11 6 1 29.49 118.67 277.91 o -10 6 1 286.68 408.17 263.57 o -9 6 1 513.34 613.18 103.42 o -8 6 1 4790.79 4426.47 158.33 o -7 6 1 70.01 82.06 147.35 o -6 6 1 9647.42 8412.11 233.07 o -5 6 1 2432.48 2411.52 88.16 o -4 6 1 9140.16 8710.47 226.36 o -3 6 1 9888.91 9552.75 251.68 o -2 6 1 454.86 488.10 38.13 o -1 6 1 2406.84 2416.40 72.30 o 0 6 1 17.61 29.59 86.64 o 1 6 1 1393.07 1585.41 50.34 o 2 6 1 721.54 773.33 39.96 o 3 6 1 6455.25 6639.70 180.90 o 4 6 1 8490.05 7963.67 215.98 o 5 6 1 2807.75 3005.48 93.04 o 6 6 1 12698.84 12515.52 324.89 o 7 6 1 141.33 -145.82 174.19 o 8 6 1 4475.99 4541.17 160.16 o 9 6 1 585.25 205.31 264.79 o 10 6 1 621.79 697.07 156.19 o -11 7 1 489.20 688.53 136.67 o -10 7 1 2.41 -188.53 248.93 o -9 7 1 622.46 510.68 125.69 o -8 7 1 373.60 375.53 90.91 o -7 7 1 7888.12 7247.69 211.41 o -6 7 1 2694.09 2492.37 110.43 o -5 7 1 3586.65 3572.90 101.28 o -4 7 1 1299.31 1179.37 61.01 o -3 7 1 9804.88 9747.07 255.34 o -2 7 1 10641.48 10462.75 254.12 o -1 7 1 822.30 945.70 45.45 o 0 7 1 1057.36 1007.01 63.76 o 1 7 1 5428.04 6084.79 165.95 o 2 7 1 44.61 98.84 75.05 o 3 7 1 348.42 433.19 42.40 o 4 7 1 4953.64 5012.80 143.38 o 5 7 1 11571.13 11190.02 298.05 o 6 7 1 374.13 333.13 64.67 o 7 7 1 2340.21 2357.83 122.64 o 8 7 1 32.19 -102.50 211.71 o 9 7 1 2727.23 2868.20 158.33 o 10 7 1 518.17 585.72 139.11 o -10 8 1 54.13 -287.98 287.98 o -9 8 1 258.00 151.31 239.47 o -8 8 1 634.86 726.05 96.70 o -7 8 1 1.94 260.83 75.96 o -6 8 1 2370.33 2324.28 106.47 o -5 8 1 1953.57 1854.48 85.42 o -4 8 1 1167.83 1109.21 62.54 o -3 8 1 2330.84 2188.83 75.05 o -2 8 1 8.03 -97.62 97.62 o -1 8 1 815.30 926.17 53.69 o 0 8 1 1053.23 1008.23 66.81 o 1 8 1 588.87 584.50 49.73 o 2 8 1 39.58 120.19 33.86 o 3 8 1 1536.30 1435.93 67.42 o 4 8 1 980.65 969.49 68.03 o 5 8 1 177.88 272.42 68.94 o 6 8 1 1833.56 1710.49 93.96 o 7 8 1 106.73 89.38 179.99 o 8 8 1 819.21 881.33 112.57 o 9 8 1 242.23 15.25 255.03 o 10 8 1 3.45 -283.71 320.01 o -10 9 1 1.77 -261.74 261.74 o -9 9 1 704.82 829.47 142.16 o -8 9 1 776.22 795.60 112.87 o -7 9 1 11879.16 10930.72 300.79 o -6 9 1 1626.75 1552.47 109.21 o -5 9 1 6341.50 5954.53 188.22 o -4 9 1 1879.90 1854.48 94.87 o -3 9 1 8315.57 8074.10 241.00 o -2 9 1 11361.41 10998.13 315.13 o -1 9 1 31.75 -6.71 99.76 o 0 9 1 124.61 -69.25 132.40 o 1 9 1 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