#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/17/2011756.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_2011756_Fobs loop_ _publ_author_name 'Guzei, Ilia A.' 'Dagorne, Samuel' 'Jordan, Richard F.' _publ_section_title ; A cationic hydroxo-bridged dinuclear gallium complex ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 143 _journal_page_last 144 _journal_volume 57 _journal_year 2001 _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 94.904 _cell_angle_gamma 90.000 _cell_length_a 17.7211 _cell_length_b 16.0050 _cell_length_c 18.5655 _exptl_crystal_F_000 2560.00 _reflns_d_resolution_high 0.8000 _[local]_cod_data_source_file fr1292IIsup2.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' ang181 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 595.52 _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 2 0 0 69029.41 72408.09 1076.47 o 4 0 0 148540.53 147132.56 2183.94 o 6 0 0 56026.66 57326.24 918.66 o 8 0 0 1978.10 2240.30 112.72 o 10 0 0 961.65 662.23 92.99 o 12 0 0 13081.61 12506.21 332.52 o 14 0 0 13.80 53.54 135.26 o 16 0 0 566.25 552.32 188.80 o 18 0 0 4381.50 4911.75 338.16 o 20 0 0 10.14 95.81 236.71 o 22 0 0 1633.97 1766.88 456.51 o 2 1 0 4000.78 3995.90 59.18 o 3 1 0 424.68 481.88 25.36 o 4 1 0 2991.35 3175.87 76.09 o 5 1 0 559.19 453.70 39.45 o 6 1 0 1792.91 1609.07 59.18 o 7 1 0 50.00 25.36 39.45 o 8 1 0 257.74 380.43 50.72 o 9 1 0 3241.31 3437.94 101.45 o 10 1 0 19138.05 18669.14 284.62 o 11 1 0 50.52 109.90 62.00 o 12 1 0 13970.15 13889.84 233.89 o 13 1 0 1706.34 1840.14 115.54 o 14 1 0 104.75 132.45 81.72 o 15 1 0 11.23 56.36 101.45 o 16 1 0 5096.98 5311.90 222.62 o 17 1 0 183.86 180.35 118.36 o 18 1 0 2379.89 2657.36 191.62 o 19 1 0 164.01 177.53 138.08 o 20 1 0 310.82 236.71 154.99 o 21 1 0 360.05 436.79 197.26 o 22 1 0 99.09 109.90 256.44 o 0 2 0 171579.16 174726.25 2555.91 o 1 2 0 3363.84 3328.04 56.36 o 2 2 0 113651.45 115802.23 1211.73 o 3 2 0 607.08 676.32 28.18 o 4 2 0 9983.93 9719.23 140.90 o 5 2 0 15218.20 15062.12 202.89 o 6 2 0 47597.39 48908.93 588.96 o 7 2 0 442.29 498.78 47.91 o 8 2 0 7.37 5.64 50.72 o 9 2 0 1614.55 1693.61 76.09 o 10 2 0 1473.50 1465.35 78.90 o 11 2 0 2195.25 2276.93 98.63 o 12 2 0 1470.65 1473.81 107.08 o 13 2 0 34.74 14.09 78.90 o 14 2 0 2017.55 2178.30 126.81 o 15 2 0 224.26 188.80 92.99 o 16 2 0 3217.21 3099.78 183.17 o 17 2 0 104.59 166.26 121.17 o 18 2 0 4761.89 5449.98 222.62 o 19 2 0 1697.55 1772.51 177.53 o 20 2 0 562.75 622.77 185.99 o 21 2 0 47.56 166.26 185.99 o 1 3 0 16473.18 16569.74 205.71 o 2 3 0 8710.33 8949.92 126.81 o 3 3 0 199.79 222.62 28.18 o 4 3 0 1372.80 1383.63 45.09 o 5 3 0 5125.16 5255.54 98.63 o 6 3 0 62.44 45.09 36.63 o 7 3 0 5388.62 5193.54 107.08 o 8 3 0 782.12 932.75 56.36 o 9 3 0 2034.24 1997.95 78.90 o 10 3 0 6302.59 5889.59 138.08 o 11 3 0 32.74 -50.72 70.45 o 12 3 0 2665.51 2677.08 123.99 o 13 3 0 48.75 135.26 84.54 o 14 3 0 98.45 146.54 90.18 o 15 3 0 1979.37 2361.47 140.90 o 16 3 0 3731.94 3978.99 177.53 o 17 3 0 246.15 90.18 126.81 o 18 3 0 199.43 174.71 140.90 o 19 3 0 98.43 -56.36 157.81 o 20 3 0 333.05 425.52 191.62 o 21 3 0 314.26 479.06 222.62 o 0 4 0 183.45 205.71 45.09 o 1 4 0 2616.03 2671.45 64.81 o 2 4 0 800.44 797.49 42.27 o 3 4 0 1404.52 1417.45 56.36 o 4 4 0 31677.51 31871.39 391.70 o 5 4 0 146.10 228.26 47.91 o 6 4 0 5345.00 5010.38 101.45 o 7 4 0 1701.05 1609.07 59.18 o 8 4 0 3991.87 3953.63 98.63 o 9 4 0 164.74 50.72 47.91 o 10 4 0 238.99 321.25 70.45 o 11 4 0 5087.97 5038.55 163.44 o 12 4 0 428.73 425.52 84.54 o 13 4 0 1067.19 1076.47 101.45 o 14 4 0 1233.71 1208.92 112.72 o 15 4 0 165.02 118.36 95.81 o 16 4 0 3781.37 3573.20 174.71 o 17 4 0 1385.47 1355.45 138.08 o 18 4 0 3866.38 4055.08 219.80 o 19 4 0 3768.37 3387.22 259.25 o 20 4 0 142.70 -16.91 171.90 o 21 4 0 237.73 290.25 200.08 o 1 5 0 5938.91 5723.32 109.90 o 2 5 0 4217.89 4517.23 95.81 o 3 5 0 2666.55 2736.26 76.09 o 4 5 0 2554.24 2519.28 73.27 o 5 5 0 5229.87 5368.26 107.08 o 6 5 0 136.78 56.36 33.82 o 7 5 0 2116.54 2057.13 62.00 o 8 5 0 6697.03 6667.35 126.81 o 9 5 0 1689.93 1769.69 101.45 o 10 5 0 58.01 67.63 67.63 o 11 5 0 3519.66 3378.76 138.08 o 12 5 0 39.32 16.91 78.90 o 13 5 0 157.56 194.44 90.18 o 14 5 0 998.67 938.39 107.08 o 15 5 0 1887.13 1789.42 152.17 o 16 5 0 453.54 507.24 112.72 o 17 5 0 1093.70 1065.20 140.90 o 18 5 0 16.90 -14.09 143.72 o 19 5 0 139.58 45.09 166.26 o 20 5 0 1182.71 1161.01 276.16 o 21 5 0 508.87 464.97 208.53 o 0 6 0 10309.12 10336.36 236.71 o 1 6 0 2.95 -33.82 36.63 o 2 6 0 5255.12 5641.60 115.54 o 3 6 0 3622.39 3592.93 90.18 o 4 6 0 2512.82 2372.74 76.09 o 5 6 0 16167.76 15977.97 233.89 o 6 6 0 6663.83 6182.66 123.99 o 7 6 0 14.64 -36.63 36.63 o 8 6 0 54.42 16.91 62.00 o 9 6 0 3170.91 3144.87 126.81 o 10 6 0 4333.62 4294.61 152.17 o 11 6 0 4437.51 4401.69 160.63 o 12 6 0 461.09 371.97 90.18 o 13 6 0 3012.73 3206.87 152.17 o 14 6 0 1141.67 1197.64 118.36 o 15 6 0 366.12 363.52 101.45 o 16 6 0 123.88 152.17 107.08 o 17 6 0 3802.49 4086.08 225.44 o 18 6 0 494.94 707.31 174.71 o 19 6 0 1701.58 1530.17 273.34 o 20 6 0 4.83 -157.81 228.26 o 21 6 0 69.45 250.80 273.34 o 1 7 0 3794.06 3711.28 98.63 o 2 7 0 337.35 329.70 53.54 o 3 7 0 923.64 944.02 59.18 o 4 7 0 5308.79 5728.96 126.81 o 5 7 0 12295.96 12655.56 205.71 o 6 7 0 2408.08 2330.47 81.72 o 7 7 0 1777.05 1578.07 64.81 o 8 7 0 2999.36 2933.52 121.17 o 9 7 0 2430.62 2488.28 121.17 o 10 7 0 8.47 -64.81 73.27 o 11 7 0 107.90 36.63 81.72 o 12 7 0 1699.00 1913.41 123.99 o 13 7 0 487.44 425.52 101.45 o 14 7 0 99.83 31.00 95.81 o 15 7 0 959.37 975.02 123.99 o 16 7 0 1171.64 1225.82 180.35 o 17 7 0 4034.30 4263.61 273.34 o 18 7 0 0.46 177.53 171.90 o 19 7 0 315.62 112.72 197.26 o 20 7 0 602.24 495.97 256.44 o 0 8 0 2925.64 2603.82 126.81 o 1 8 0 747.78 893.30 64.81 o 2 8 0 143.25 73.27 53.54 o 3 8 0 2359.89 2488.28 90.18 o 4 8 0 80.24 95.81 50.72 o 5 8 0 6119.15 6157.29 138.08 o 6 8 0 785.14 865.12 62.00 o 7 8 0 503.44 383.25 59.18 o 8 8 0 10728.81 10511.08 239.53 o 9 8 0 791.30 803.13 92.99 o 10 8 0 7471.33 7924.17 216.98 o 11 8 0 5880.91 5889.59 191.62 o 12 8 0 62.43 19.73 87.36 o 13 8 0 1938.21 2000.77 138.08 o 14 8 0 1971.44 2206.48 169.08 o 15 8 0 15.68 -53.54 138.08 o 16 8 0 1848.69 1975.41 208.53 o 17 8 0 237.82 247.98 160.63 o 18 8 0 1039.12 1144.10 208.53 o 19 8 0 368.55 436.79 200.08 o 20 8 0 27.63 25.36 205.71 o 1 9 0 3991.22 3809.91 112.72 o 2 9 0 7490.38 7222.49 157.81 o 3 9 0 2831.81 2716.54 98.63 o 4 9 0 10813.44 10860.51 202.89 o 5 9 0 7449.41 7605.74 163.44 o 6 9 0 8.25 19.73 59.18 o 7 9 0 2433.20 2251.57 118.36 o 8 9 0 21.00 67.63 78.90 o 9 9 0 14.04 -70.45 81.72 o 10 9 0 261.42 290.25 90.18 o 11 9 0 22.55 123.99 92.99 o 12 9 0 895.30 1155.37 138.08 o 13 9 0 103.94 146.54 115.54 o 14 9 0 313.56 352.25 143.72 o 15 9 0 244.94 321.25 149.35 o 16 9 0 17.61 152.17 169.08 o 17 9 0 1083.76 1439.99 208.53 o 18 9 0 3.54 -22.54 171.90 o 19 9 0 54.27 -78.90 191.62 o 0 10 0 30.14 163.44 92.99 o 1 10 0 230.44 242.35 62.00 o 2 10 0 108.28 64.81 62.00 o 3 10 0 599.53 617.14 70.45 o 4 10 0 9921.16 9972.84 200.08 o 5 10 0 1401.99 1239.91 87.36 o 6 10 0 2877.45 2846.16 129.63 o 7 10 0 2651.69 2803.89 132.45 o 8 10 0 13595.70 13329.06 290.25 o 9 10 0 793.63 814.40 104.27 o 10 10 0 10929.83 10420.90 304.34 o 11 10 0 936.08 831.31 135.26 o 12 10 0 8.05 14.09 118.36 o 13 10 0 636.18 808.76 160.63 o 14 10 0 3201.62 3251.95 245.16 o 15 10 0 367.24 256.44 160.63 o 16 10 0 194.41 -73.27 174.71 o 17 10 0 1349.79 1656.97 225.44 o 18 10 0 19.70 166.26 200.08 o 19 10 0 16.93 -115.54 211.35 o 1 11 0 4187.75 4446.78 140.90 o 2 11 0 6841.94 7025.23 171.90 o 3 11 0 197.33 183.17 70.45 o 4 11 0 893.13 949.66 84.54 o 5 11 0 209.60 214.17 73.27 o 6 11 0 406.65 419.88 87.36 o 7 11 0 163.56 152.17 84.54 o 8 11 0 125.64 250.80 107.08 o 9 11 0 43.39 28.18 104.27 o 10 11 0 1015.50 960.93 132.45 o 11 11 0 1.40 -8.45 115.54 o 12 11 0 16.42 -121.17 138.08 o 13 11 0 212.10 270.53 154.99 o 14 11 0 459.58 557.96 169.08 o 15 11 0 40.48 326.89 169.08 o 16 11 0 27.07 -152.17 174.71 o 17 11 0 52.32 132.45 191.62 o 18 11 0 212.41 245.16 202.89 o 0 12 0 247.68 369.16 107.08 o 1 12 0 58.51 78.90 70.45 o 2 12 0 15.59 31.00 64.81 o 3 12 0 1105.79 1113.10 92.99 o 4 12 0 300.41 309.98 78.90 o 5 12 0 252.68 208.53 87.36 o 6 12 0 124.97 19.73 101.45 o 7 12 0 6655.41 6503.91 239.53 o 8 12 0 2940.75 2817.98 174.71 o 9 12 0 80.35 236.71 112.72 o 10 12 0 6286.59 6179.84 250.80 o 11 12 0 3063.20 3139.23 231.07 o 12 12 0 26.65 47.91 152.17 o 13 12 0 215.17 315.61 166.26 o 14 12 0 2355.74 2632.00 245.16 o 15 12 0 1729.59 1907.77 231.07 o 16 12 0 579.80 529.78 202.89 o 17 12 0 542.28 535.42 211.35 o 1 13 0 794.92 780.58 92.99 o 2 13 0 3507.98 3418.21 135.26 o 3 13 0 2312.67 2198.03 118.36 o 4 13 0 34.01 107.08 92.99 o 5 13 0 770.55 769.31 126.81 o 6 13 0 266.75 214.17 107.08 o 7 13 0 261.86 304.34 115.54 o 8 13 0 1093.02 1299.09 146.54 o 9 13 0 2440.81 2254.39 174.71 o 10 13 0 160.61 78.90 149.35 o 11 13 0 48.56 14.09 149.35 o 12 13 0 491.68 673.50 171.90 o 13 13 0 1232.82 1073.65 202.89 o 14 13 0 447.77 304.34 180.35 o 15 13 0 191.81 149.35 183.17 o 16 13 0 91.58 126.81 205.71 o 0 14 0 680.19 425.52 132.45 o 1 14 0 2710.62 2840.53 135.26 o 2 14 0 754.63 712.95 109.90 o 3 14 0 4487.21 4235.43 200.08 o 4 14 0 2825.94 2905.34 177.53 o 5 14 0 123.76 256.44 118.36 o 6 14 0 81.60 33.82 143.72 o 7 14 0 3218.55 3040.60 191.62 o 8 14 0 2897.31 2961.70 197.26 o 9 14 0 844.53 839.76 152.17 o 10 14 0 2732.66 2553.09 225.44 o 11 14 0 123.44 304.34 163.44 o 12 14 0 293.05 84.54 171.90 o 13 14 0 369.16 459.33 191.62 o 14 14 0 604.97 549.51 191.62 o 15 14 0 76.80 -47.91 197.26 o 1 15 0 873.38 755.22 118.36 o 2 15 0 996.14 1172.28 132.45 o 3 15 0 94.59 152.17 118.36 o 4 15 0 2097.89 2237.48 169.08 o 5 15 0 1821.86 1969.77 174.71 o 6 15 0 222.14 154.99 121.17 o 7 15 0 471.88 453.70 140.90 o 8 15 0 2.78 -36.63 126.81 o 9 15 0 583.55 608.68 177.53 o 10 15 0 20.22 109.90 169.08 o 11 15 0 10.27 36.63 183.17 o 12 15 0 1.17 152.17 177.53 o 13 15 0 213.98 321.25 197.26 o 14 15 0 369.64 605.87 216.98 o 0 16 0 808.53 1113.10 216.98 o 1 16 0 588.39 617.14 126.81 o 2 16 0 403.46 394.52 166.26 o 3 16 0 2428.57 2888.43 225.44 o 4 16 0 1.84 -118.36 123.99 o 5 16 0 376.89 448.06 143.72 o 6 16 0 68.12 -50.72 132.45 o 7 16 0 881.13 918.66 163.44 o 8 16 0 792.36 836.94 194.44 o 9 16 0 436.36 307.16 183.17 o 10 16 0 487.27 636.86 183.17 o 11 16 0 20.02 154.99 177.53 o 12 16 0 4.28 298.71 211.35 o 13 16 0 52.46 205.71 197.26 o 1 17 0 153.31 160.63 169.08 o 2 17 0 724.91 712.95 177.53 o 3 17 0 849.40 814.40 188.80 o 4 17 0 393.40 597.41 185.99 o 5 17 0 127.56 264.89 188.80 o 6 17 0 15.26 -101.45 188.80 o 7 17 0 1128.92 1084.92 200.08 o 8 17 0 10.26 233.89 188.80 o 9 17 0 1064.19 1062.38 214.17 o 10 17 0 18.93 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o 11 0 1 14008.23 13219.16 329.70 o 13 0 1 29.14 64.81 95.81 o 15 0 1 1977.86 2175.48 219.80 o 17 0 1 7339.30 7611.37 386.06 o 19 0 1 27.34 115.54 205.71 o 21 0 1 945.57 667.86 262.07 o -22 1 1 2.28 0.00 242.35 o -21 1 1 467.65 563.60 247.98 o -20 1 1 297.01 276.16 191.62 o -19 1 1 250.28 360.70 146.54 o -18 1 1 76.48 -5.64 123.99 o -17 1 1 154.99 87.36 121.17 o -16 1 1 122.07 123.99 112.72 o -15 1 1 9.09 42.27 81.72 o -14 1 1 284.81 264.89 90.18 o -13 1 1 414.04 484.69 78.90 o -12 1 1 101.47 211.35 70.45 o -11 1 1 185.55 154.99 59.18 o -10 1 1 2125.50 1995.13 84.54 o -9 1 1 375.22 360.70 50.72 o -8 1 1 0.19 -8.45 45.09 o -7 1 1 7081.59 6830.79 129.63 o -6 1 1 8670.59 8865.38 146.54 o -5 1 1 1245.98 1020.11 47.91 o -4 1 1 1901.30 1972.59 53.54 o -3 1 1 13420.32 13391.06 169.08 o -2 1 1 1350.35 1377.99 33.82 o -1 1 1 7432.69 7253.49 115.54 o 0 1 1 776.09 758.04 22.54 o 1 1 1 3717.62 3559.11 50.72 o 2 1 1 692.69 696.04 25.36 o 3 1 1 26967.73 25880.36 808.76 o 4 1 1 310.83 253.62 31.00 o 5 1 1 3897.28 3753.55 81.72 o 6 1 1 4557.72 4576.41 98.63 o 7 1 1 769.12 797.49 53.54 o 8 1 1 12533.47 12878.19 208.53 o 9 1 1 980.41 1028.56 67.63 o 10 1 1 6402.08 6782.89 154.99 o 11 1 1 12555.89 12362.49 225.44 o 12 1 1 537.24 484.69 70.45 o 13 1 1 4.84 -25.36 78.90 o 14 1 1 85.75 64.81 78.90 o 15 1 1 3284.97 3359.04 177.53 o 16 1 1 53.01 -28.18 112.72 o 17 1 1 4043.34 4381.96 222.62 o 18 1 1 158.90 307.16 143.72 o 19 1 1 7.69 28.18 135.26 o 20 1 1 0.61 104.27 157.81 o 21 1 1 2259.83 2338.93 222.62 o -22 2 1 625.13 549.51 281.80 o -21 2 1 1.53 98.63 194.44 o -20 2 1 81.95 177.53 169.08 o -19 2 1 410.77 546.69 174.71 o -18 2 1 41.10 45.09 132.45 o -17 2 1 1754.16 2000.77 169.08 o -16 2 1 811.93 935.57 135.26 o -15 2 1 77.21 31.00 92.99 o -14 2 1 380.13 332.52 90.18 o -13 2 1 25049.38 24485.46 419.88 o -12 2 1 86.20 19.73 62.00 o -11 2 1 18536.10 18387.34 290.25 o -10 2 1 34.82 62.00 53.54 o -9 2 1 4761.89 4649.67 115.54 o -8 2 1 5446.26 5469.71 118.36 o -7 2 1 18465.19 17981.55 250.80 o -6 2 1 74.24 112.72 39.45 o -5 2 1 153.66 129.63 33.82 o -4 2 1 55108.40 55449.47 611.50 o -3 2 1 1340.42 1383.63 39.45 o -2 2 1 10277.07 10212.37 138.08 o -1 2 1 14938.05 14901.50 177.53 o 0 2 1 21.38 11.27 16.91 o 1 2 1 788.24 789.04 25.36 o 2 2 1 3844.01 3917.00 64.81 o 3 2 1 9585.37 9910.85 154.99 o 4 2 1 22449.61 23206.10 281.80 o 5 2 1 3053.08 2792.62 67.63 o 6 2 1 6990.77 7042.14 123.99 o 7 2 1 7412.29 6912.51 129.63 o 8 2 1 17896.77 18277.44 264.89 o 9 2 1 2212.14 2220.57 84.54 o 10 2 1 159.87 166.26 56.36 o 11 2 1 10753.06 10674.52 205.71 o 12 2 1 397.00 388.88 87.36 o 13 2 1 2950.58 3119.51 138.08 o 14 2 1 4.72 22.54 87.36 o 15 2 1 3273.62 3471.76 160.63 o 16 2 1 552.52 535.42 112.72 o 17 2 1 2988.84 3305.49 197.26 o 18 2 1 1995.38 2260.02 185.99 o 19 2 1 39.63 -22.54 138.08 o 20 2 1 43.30 236.71 157.81 o 21 2 1 39.68 -59.18 194.44 o -21 3 1 385.74 535.42 194.44 o -20 3 1 137.89 369.16 185.99 o -19 3 1 875.40 1285.00 200.08 o -18 3 1 654.24 738.31 177.53 o -17 3 1 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