#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:10:41 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180975 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/55/2205509.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_2205509_Fobs loop_ _publ_author_name 'Barker, James' 'Errington, William' 'Wallbridge, Malcolm G. H.' _publ_section_title ; Benzamidinium tetrachlorogallate(III) ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m748 _journal_page_last m750 _journal_volume 61 _journal_year 2005 _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 108.474 _cell_angle_gamma 90.000 _cell_length_a 13.9856 _cell_length_b 10.8228 _cell_length_c 9.0976 _exptl_crystal_F_000 656.00 _reflns_d_resolution_high 0.7571 _cod_data_source_file hg6154Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' jim in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 192.80 _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 2 0 0 11197.05 9605.89 186.31 o 3 0 0 15444.08 13497.71 294.81 o 4 0 0 51.88 15.16 22.74 o 5 0 0 2965.96 3199.56 127.45 o 6 0 0 1234.42 1404.67 88.69 o 7 0 0 189.99 62.94 38.19 o 8 0 0 1456.11 1595.63 120.44 o 9 0 0 12341.33 12628.15 370.34 o 10 0 0 2934.42 2874.28 166.07 o 11 0 0 3554.97 3863.56 205.41 o 12 0 0 2516.12 2567.17 161.64 o 13 0 0 150.20 242.74 77.39 o 14 0 0 245.93 219.28 91.83 o 15 0 0 704.64 551.71 118.15 o 16 0 0 162.90 88.40 101.85 o 17 0 0 114.01 -7.44 108.28 o 1 1 0 1694.94 1794.86 92.96 o 2 1 0 4186.90 3833.50 159.64 o 3 1 0 146.49 125.57 16.07 o 4 1 0 1097.65 1099.56 48.12 o 5 1 0 1142.35 1169.02 53.43 o 6 1 0 139.85 139.30 37.69 o 7 1 0 1865.82 1770.17 76.72 o 8 1 0 5444.04 5322.73 144.55 o 9 1 0 317.13 382.34 54.31 o 10 1 0 2645.93 2708.27 114.12 o 11 1 0 510.44 480.65 59.10 o 12 1 0 10.05 -56.87 37.92 o 13 1 0 1.64 75.00 49.65 o 14 1 0 150.40 173.84 59.40 o 15 1 0 1.10 -5.08 60.95 o 16 1 0 273.51 328.93 89.42 o 17 1 0 428.82 582.96 100.56 o 0 2 0 11088.45 10682.50 165.79 o 1 2 0 2413.47 2383.73 73.52 o 2 2 0 2473.02 2343.45 48.63 o 3 2 0 10792.70 10238.68 147.57 o 4 2 0 3096.38 3179.20 117.64 o 5 2 0 651.75 608.37 33.51 o 6 2 0 604.38 584.27 34.71 o 7 2 0 82.32 72.29 28.04 o 8 2 0 41.21 72.81 33.61 o 9 2 0 138.60 105.36 49.78 o 10 2 0 11.36 -46.20 49.78 o 11 2 0 1047.19 1203.36 84.51 o 12 2 0 3717.30 4016.59 150.54 o 13 2 0 451.95 475.19 70.45 o 14 2 0 977.40 1096.69 94.21 o 15 2 0 1162.82 1019.90 100.24 o 16 2 0 48.63 53.50 94.69 o 2 3 0 7107.22 6632.48 158.53 o 3 3 0 3935.11 3941.73 88.25 o 4 3 0 17746.62 17062.95 170.41 o 5 3 0 20173.66 18801.62 209.43 o 6 3 0 281.53 292.32 24.64 o 7 3 0 10593.75 10332.95 204.94 o 8 3 0 2399.54 2438.34 93.15 o 9 3 0 3.46 23.98 32.42 o 10 3 0 1261.69 1346.99 113.86 o 11 3 0 1010.31 992.29 218.93 o 12 3 0 109.24 91.27 93.84 o 13 3 0 979.20 1162.64 137.75 o 14 3 0 901.27 882.14 124.30 o 15 3 0 7.24 -64.65 84.54 o 16 3 0 759.52 1011.83 106.45 o 0 4 0 1254.26 1293.35 45.10 o 1 4 0 7.43 11.99 10.81 o 2 4 0 28.58 16.52 11.76 o 3 4 0 1218.79 1151.10 29.43 o 4 4 0 58.05 61.37 12.54 o 5 4 0 2618.46 2536.00 61.90 o 6 4 0 4009.86 3857.23 72.21 o 7 4 0 24.79 10.28 18.83 o 8 4 0 636.81 599.78 41.29 o 9 4 0 606.64 560.74 37.56 o 10 4 0 6.60 -7.44 57.07 o 11 4 0 888.44 935.57 83.24 o 12 4 0 8.58 48.07 51.83 o 13 4 0 9.37 12.61 109.50 o 14 4 0 73.99 10.47 56.03 o 15 4 0 123.13 55.89 67.06 o 16 4 0 162.20 104.34 77.60 o 1 5 0 11.97 -4.07 13.69 o 2 5 0 877.61 914.00 29.08 o 3 5 0 159.15 153.74 17.11 o 4 5 0 4481.97 4463.88 61.79 o 5 5 0 9022.39 8880.01 118.97 o 6 5 0 129.49 142.31 28.07 o 7 5 0 2293.15 2273.63 85.43 o 8 5 0 2711.52 2724.75 101.94 o 9 5 0 50.25 68.20 31.89 o 10 5 0 469.86 444.47 47.56 o 11 5 0 135.59 133.52 50.25 o 12 5 0 3.41 48.77 49.74 o 13 5 0 53.81 172.58 69.92 o 14 5 0 268.42 292.07 73.67 o 15 5 0 93.44 94.12 73.11 o 0 6 0 935.89 961.36 44.48 o 1 6 0 12.96 8.11 14.68 o 2 6 0 9111.38 9097.79 156.40 o 3 6 0 6469.56 6263.95 97.23 o 4 6 0 156.37 190.36 21.42 o 5 6 0 3349.89 3445.74 92.07 o 6 6 0 4455.87 4501.16 110.27 o 7 6 0 1764.58 1779.73 103.57 o 8 6 0 192.50 171.12 36.82 o 9 6 0 996.44 1044.87 65.07 o 10 6 0 9.89 12.53 35.73 o 11 6 0 324.24 359.65 50.73 o 12 6 0 1519.51 1452.55 129.67 o 13 6 0 54.33 17.62 57.90 o 14 6 0 761.36 810.88 95.85 o 15 6 0 436.01 482.91 87.64 o 1 7 0 967.50 950.06 49.59 o 2 7 0 129.73 133.79 22.65 o 3 7 0 34.34 11.60 19.26 o 4 7 0 1386.45 1341.22 79.28 o 5 7 0 476.99 479.88 39.94 o 6 7 0 466.56 452.33 46.99 o 7 7 0 501.11 457.46 46.67 o 8 7 0 368.99 369.84 44.29 o 9 7 0 415.95 359.88 74.41 o 10 7 0 238.91 199.49 44.07 o 11 7 0 91.69 92.63 50.69 o 12 7 0 360.94 369.28 51.90 o 13 7 0 817.44 769.19 155.84 o 14 7 0 202.02 228.68 75.99 o 0 8 0 7965.89 7882.17 273.35 o 1 8 0 935.11 935.38 53.00 o 2 8 0 1893.40 1789.99 63.25 o 3 8 0 623.69 593.51 44.94 o 4 8 0 104.64 117.70 44.85 o 5 8 0 301.83 275.35 39.49 o 6 8 0 125.04 135.93 37.61 o 7 8 0 324.98 307.51 49.52 o 8 8 0 130.97 144.31 42.66 o 9 8 0 1863.96 1961.35 131.24 o 10 8 0 1272.84 1286.51 126.77 o 11 8 0 68.28 155.50 53.17 o 12 8 0 52.74 73.41 47.12 o 13 8 0 11.00 -36.85 65.87 o 14 8 0 70.73 -100.17 66.78 o 1 9 0 2623.23 2677.30 87.97 o 2 9 0 2255.52 2326.02 103.88 o 3 9 0 118.08 150.49 48.37 o 4 9 0 9.53 -15.14 40.64 o 5 9 0 72.81 84.32 43.82 o 6 9 0 22.44 1.71 48.88 o 7 9 0 407.19 277.01 47.96 o 8 9 0 831.86 850.72 100.42 o 9 9 0 309.92 389.20 52.28 o 10 9 0 1708.89 1800.17 181.22 o 11 9 0 542.93 637.23 73.14 o 12 9 0 223.54 200.15 84.33 o 13 9 0 272.91 260.47 80.68 o 0 10 0 1366.04 1137.32 126.73 o 1 10 0 15.02 26.77 40.20 o 2 10 0 17.20 49.92 64.23 o 3 10 0 4.89 -11.33 43.33 o 4 10 0 162.54 156.70 89.90 o 5 10 0 103.99 48.19 50.11 o 6 10 0 246.95 228.57 57.47 o 7 10 0 29.27 -55.80 45.09 o 8 10 0 344.72 347.46 64.91 o 9 10 0 321.04 320.83 71.23 o 10 10 0 27.10 40.11 58.01 o 11 10 0 142.32 163.47 56.51 o 12 10 0 39.08 61.51 117.15 o 1 11 0 55.27 112.26 53.21 o 2 11 0 592.28 612.40 68.87 o 3 11 0 1198.23 1236.38 92.48 o 4 11 0 270.56 307.55 69.12 o 5 11 0 786.68 842.85 116.08 o 6 11 0 58.88 113.29 82.96 o 7 11 0 632.82 602.27 73.09 o 8 11 0 27.73 101.27 93.12 o 9 11 0 50.74 41.84 60.75 o 10 11 0 88.04 127.69 65.59 o 0 12 0 288.27 229.30 93.84 o 1 12 0 704.78 632.96 78.86 o 2 12 0 3.68 77.24 85.83 o 3 12 0 764.81 798.48 83.80 o 4 12 0 646.61 530.56 75.96 o 5 12 0 737.10 704.69 97.70 o 6 12 0 1000.36 1072.52 93.36 o 7 12 0 23.12 88.90 67.67 o 8 12 0 563.31 598.68 131.03 o 1 13 0 10.56 -35.37 57.13 o 2 13 0 83.27 45.30 67.16 o 3 13 0 0.06 64.23 107.42 o 4 13 0 140.34 38.44 157.27 o 5 13 0 15.46 31.44 74.67 o 6 13 0 159.19 94.98 89.40 o -17 1 1 32.99 43.81 85.54 o -16 1 1 51.90 1.98 63.41 o -15 1 1 0.37 -1.77 59.08 o -14 1 1 306.73 358.23 66.69 o -13 1 1 3030.46 2968.76 137.95 o -12 1 1 68.27 91.12 48.90 o -11 1 1 5308.06 5452.83 168.10 o -10 1 1 8686.37 8066.48 194.79 o -9 1 1 679.79 576.87 52.85 o -8 1 1 2432.17 2413.04 89.51 o -7 1 1 72.40 172.82 32.86 o -6 1 1 318.41 351.92 37.06 o -5 1 1 2421.96 2450.89 71.40 o -4 1 1 955.55 1063.24 43.19 o -3 1 1 709.86 729.08 28.44 o -2 1 1 11305.01 11385.21 105.40 o -1 1 1 3123.10 3271.62 38.37 o 0 1 1 987.56 997.56 17.13 o 1 1 1 10852.17 10841.60 97.96 o 2 1 1 16848.50 16175.86 191.25 o 3 1 1 391.64 392.53 23.16 o 4 1 1 4107.44 4237.53 282.51 o 5 1 1 406.46 331.77 35.11 o 6 1 1 165.90 130.73 29.35 o 7 1 1 13.19 0.20 27.63 o 8 1 1 1429.98 1452.80 63.19 o 9 1 1 143.75 99.50 59.08 o 10 1 1 485.37 520.81 59.33 o 11 1 1 431.64 374.55 60.03 o 12 1 1 211.67 263.67 63.24 o 13 1 1 2439.79 2660.88 135.70 o 14 1 1 508.58 513.04 80.50 o 15 1 1 86.90 33.33 89.69 o 16 1 1 1060.57 988.67 96.08 o -17 2 1 282.99 363.47 141.61 o -16 2 1 0.66 72.38 108.57 o -15 2 1 245.72 232.95 76.38 o -14 2 1 15.94 42.20 66.66 o -13 2 1 164.07 146.36 52.47 o -12 2 1 864.51 986.50 78.28 o -11 2 1 625.39 543.63 60.37 o -10 2 1 197.55 183.94 54.21 o -9 2 1 3390.28 3353.76 113.40 o -8 2 1 2824.34 2828.17 97.08 o -7 2 1 37.08 24.54 25.14 o -6 2 1 5659.76 5901.06 263.34 o -5 2 1 187.34 152.86 20.25 o -4 2 1 3957.55 3995.49 62.77 o -3 2 1 25596.47 24248.20 214.15 o -2 2 1 6412.19 6399.87 68.85 o -1 2 1 3323.26 3272.25 41.01 o 0 2 1 28595.48 28676.80 243.44 o 1 2 1 198.04 222.66 14.48 o 2 2 1 998.70 999.62 26.13 o 3 2 1 150.22 116.92 14.08 o 4 2 1 318.85 277.67 23.80 o 5 2 1 882.71 878.13 39.94 o 6 2 1 15742.63 15024.79 258.69 o 7 2 1 2208.26 2089.07 81.27 o 8 2 1 2829.43 2710.42 86.58 o 9 2 1 5833.78 5615.86 159.92 o 10 2 1 95.19 167.03 49.34 o 11 2 1 103.99 166.39 55.55 o 12 2 1 7.96 80.96 79.53 o 13 2 1 25.67 -43.13 50.80 o 14 2 1 69.38 59.71 100.56 o 15 2 1 462.16 660.42 128.59 o 16 2 1 139.37 17.88 98.70 o -17 3 1 13.43 58.09 91.19 o -16 3 1 13.54 -9.44 78.82 o -15 3 1 13.79 42.34 80.25 o -14 3 1 247.58 292.23 97.41 o -13 3 1 127.84 144.64 55.47 o -12 3 1 16.57 38.52 90.26 o -11 3 1 4.83 5.30 36.96 o -10 3 1 124.80 176.78 108.57 o -9 3 1 44.04 -5.07 54.64 o -8 3 1 67.25 106.19 35.56 o -7 3 1 566.20 548.74 31.39 o -6 3 1 13.21 8.24 15.83 o -5 3 1 54.14 76.98 21.25 o -4 3 1 1666.94 1779.76 35.86 o -3 3 1 7.47 23.22 11.21 o -2 3 1 3123.38 3340.17 46.58 o -1 3 1 1533.46 1610.06 29.16 o 0 3 1 5168.21 5278.21 67.30 o 1 3 1 3153.43 3368.90 48.25 o 2 3 1 17166.97 17437.44 182.35 o 3 3 1 89.03 104.13 17.53 o 4 3 1 1603.83 1640.44 36.27 o 5 3 1 817.36 799.39 31.70 o 6 3 1 342.92 332.72 26.90 o 7 3 1 7306.22 7407.23 117.63 o 8 3 1 1975.10 2068.86 79.58 o 9 3 1 15.83 -20.34 34.98 o 10 3 1 0.19 2.86 62.94 o 11 3 1 92.87 103.02 48.89 o 12 3 1 1.07 2.57 70.95 o 13 3 1 618.63 608.79 130.31 o 14 3 1 145.23 264.77 115.72 o 16 3 1 75.65 87.54 74.79 o -16 4 1 83.94 -0.38 65.36 o -15 4 1 2268.66 2559.73 143.77 o -14 4 1 888.25 809.95 85.48 o -13 4 1 98.04 112.93 66.16 o -12 4 1 9.09 -29.45 41.02 o -11 4 1 35.51 80.94 46.64 o -10 4 1 670.03 612.83 47.57 o -9 4 1 471.95 454.16 36.15 o -8 4 1 3085.51 3193.84 75.53 o -7 4 1 627.36 553.98 31.95 o -6 4 1 24702.87 23421.86 259.29 o -5 4 1 11703.75 10888.71 119.93 o -4 4 1 1162.68 1081.25 28.22 o -3 4 1 5910.99 5710.96 95.81 o -2 4 1 396.84 422.19 18.28 o -1 4 1 142.73 178.70 13.89 o 0 4 1 494.44 530.37 25.17 o 1 4 1 199.40 201.40 22.50 o 2 4 1 1333.88 1516.95 70.20 o 3 4 1 6912.23 6807.48 122.31 o 4 4 1 3961.68 4035.72 69.32 o 5 4 1 1305.02 1200.85 40.61 o 6 4 1 3361.03 3416.79 70.86 o 7 4 1 6.67 -20.10 22.24 o 8 4 1 3396.27 3514.49 74.55 o 9 4 1 760.84 830.53 66.16 o 10 4 1 66.33 26.93 38.94 o 11 4 1 1268.59 1412.62 106.28 o 12 4 1 2317.36 2430.78 122.73 o 13 4 1 259.33 296.36 70.87 o 14 4 1 55.72 74.79 69.03 o 15 4 1 30.85 -94.84 63.23 o 16 4 1 1.17 -131.74 87.83 o -16 5 1 1057.58 938.21 103.97 o -15 5 1 89.97 105.19 72.48 o -14 5 1 643.36 536.45 114.58 o -13 5 1 504.75 501.44 70.23 o -12 5 1 34.14 17.68 45.12 o -11 5 1 384.67 434.06 69.80 o -10 5 1 45.43 89.22 35.12 o -9 5 1 1705.64 1727.21 73.10 o -8 5 1 2139.40 2192.19 81.98 o -7 5 1 5715.58 5777.13 127.94 o -6 5 1 119.25 115.97 17.64 o -5 5 1 13339.19 13128.46 140.46 o -4 5 1 8466.93 8420.97 98.39 o -3 5 1 161.99 191.38 16.31 o -2 5 1 37.67 54.65 12.73 o -1 5 1 1399.30 1381.35 32.45 o 0 5 1 434.62 378.47 18.87 o 1 5 1 2070.71 2064.00 58.80 o 2 5 1 7433.04 7487.87 126.63 o 3 5 1 361.42 423.84 21.68 o 4 5 1 12897.13 12648.84 192.60 o 5 5 1 2684.64 2771.24 78.38 o 6 5 1 458.34 443.86 41.64 o 7 5 1 722.46 639.19 41.86 o 8 5 1 160.01 172.87 32.76 o 9 5 1 1119.35 957.81 78.93 o 10 5 1 2145.61 2071.92 82.63 o 11 5 1 2986.77 3191.20 129.94 o 12 5 1 292.85 331.10 65.22 o 13 5 1 927.24 961.16 93.61 o 14 5 1 360.47 417.30 87.81 o 15 5 1 11.10 33.33 92.69 o -15 6 1 118.44 83.67 68.12 o -14 6 1 11.56 -6.77 59.15 o -13 6 1 15.99 -47.66 48.17 o -12 6 1 113.81 125.66 57.90 o -11 6 1 182.63 191.44 42.35 o -10 6 1 557.35 491.23 49.56 o -9 6 1 125.62 97.83 35.19 o -8 6 1 4.18 42.82 31.94 o -7 6 1 41.43 89.60 27.95 o -6 6 1 5.77 62.08 28.60 o -5 6 1 683.30 705.06 33.91 o -4 6 1 395.61 414.93 27.97 o -3 6 1 1777.50 1715.44 46.80 o -2 6 1 1370.80 1460.21 57.99 o -1 6 1 300.73 298.20 20.14 o 0 6 1 26.62 10.00 19.57 o 1 6 1 1533.29 1692.92 57.65 o 2 6 1 1694.38 1767.14 58.82 o 3 6 1 3100.91 3065.83 62.09 o 4 6 1 7.61 -2.28 22.40 o 5 6 1 58.52 36.16 28.16 o 6 6 1 1512.44 1522.55 99.50 o 7 6 1 434.13 458.98 38.80 o 8 6 1 961.09 955.19 56.01 o 9 6 1 1458.39 1438.10 72.13 o 10 6 1 0.15 10.38 35.08 o 11 6 1 22.00 -13.74 38.13 o 12 6 1 775.36 837.08 93.72 o 13 6 1 0.11 -71.69 59.50 o 14 6 1 324.95 491.59 94.41 o 15 6 1 10.64 17.59 104.28 o -15 7 1 85.34 85.68 71.14 o -14 7 1 48.85 -10.30 68.37 o -13 7 1 1405.17 1375.78 101.27 o -12 7 1 418.50 414.19 54.13 o -11 7 1 1581.31 1599.98 77.77 o -10 7 1 1938.56 1982.48 83.00 o -9 7 1 1093.72 1064.52 60.95 o -8 7 1 2990.51 2952.22 178.48 o -7 7 1 25.60 29.82 31.71 o -6 7 1 164.30 173.33 32.53 o -5 7 1 584.01 588.77 41.33 o -4 7 1 3428.38 3382.08 73.34 o -3 7 1 2289.78 2344.69 59.10 o -2 7 1 2487.53 2596.11 86.91 o -1 7 1 7688.28 7922.11 143.42 o 0 7 1 135.80 157.22 29.36 o 1 7 1 4530.14 4706.61 105.77 o 2 7 1 682.03 695.64 34.24 o 3 7 1 506.95 524.53 43.37 o 4 7 1 765.45 704.20 46.60 o 5 7 1 1029.75 1080.31 55.23 o 6 7 1 2.90 -5.79 26.21 o 7 7 1 2097.81 2289.23 85.79 o 8 7 1 2834.74 2978.61 95.62 o 9 7 1 0.20 -6.51 33.53 o 10 7 1 1001.54 932.89 88.64 o 11 7 1 1335.31 1500.05 78.67 o 12 7 1 2.07 100.04 66.94 o 13 7 1 54.38 -54.28 58.27 o 14 7 1 330.13 351.21 83.96 o -14 8 1 147.56 244.13 207.27 o -13 8 1 10.44 39.02 63.25 o -12 8 1 1215.77 1284.21 122.18 o -11 8 1 1052.47 928.98 86.02 o -10 8 1 81.96 23.27 34.69 o -9 8 1 1946.27 1891.91 83.09 o -8 8 1 277.19 305.86 44.15 o -7 8 1 507.90 476.07 48.10 o -6 8 1 260.87 258.00 39.75 o -5 8 1 308.48 239.91 44.36 o -4 8 1 107.79 82.02 31.19 o -3 8 1 1295.68 1324.49 59.67 o -2 8 1 1549.46 1516.21 63.16 o -1 8 1 3333.01 3788.44 101.74 o 0 8 1 6761.44 6867.92 175.33 o 1 8 1 41.77 71.07 43.65 o 2 8 1 3074.40 3253.42 115.76 o 3 8 1 2673.24 2627.86 84.20 o 4 8 1 1000.99 945.82 50.67 o 5 8 1 266.23 243.66 34.53 o 6 8 1 994.82 992.24 61.20 o 7 8 1 726.43 727.44 54.62 o 8 8 1 331.18 220.73 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