#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2016615.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_2016615_Fobs loop_ _publ_author_name 'Harrison, William T. A.' _publ_section_title ; Two scandium--biuret complexes: [Sc(C~2~H~5~N~3~O~2~)(H~2~O)~5~]Cl~3~·H~2~O and [Sc(C~2~H~5~N~3~O~2~)~4~](NO~3~)~3~ ; _journal_coeditor_code SK3214 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m205 _journal_page_last m208 _journal_volume 64 _journal_year 2008 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 107.344 _cell_angle_gamma 90.000 _cell_length_a 19.2409 _cell_length_b 7.0167 _cell_length_c 17.4653 _exptl_crystal_F_000 1320.00 _reflns_d_resolution_high 0.7679 _[local]_cod_data_source_file sk3214IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' WH579 SC/BIURET/CL SOTON DATA' _shelx_refln_list_code 4 _shelx_F_calc_maximum 447.40 _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, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 0 615.43 666.66 32.71 o 6 0 0 7515.39 7507.07 157.27 o 8 0 0 5150.46 5736.70 116.79 o 10 0 0 196.21 168.77 27.75 o 12 0 0 2328.02 2387.88 72.02 o 14 0 0 400.60 394.27 67.67 o 16 0 0 634.68 663.05 67.32 o 18 0 0 179.53 189.01 60.68 o 20 0 0 147.26 92.73 121.27 o 22 0 0 141.47 129.95 140.12 o 1 1 0 372.75 302.43 12.91 o 3 1 0 1268.17 1015.66 24.00 o 5 1 0 1485.58 1267.52 29.39 o 7 1 0 5991.95 5759.61 85.20 o 9 1 0 1395.73 1542.72 36.32 o 11 1 0 1404.65 1446.56 42.87 o 13 1 0 1334.21 1258.67 41.90 o 15 1 0 2431.03 2296.55 75.02 o 17 1 0 722.54 640.43 64.06 o 19 1 0 245.59 245.92 79.11 o 21 1 0 894.01 1038.59 154.31 o 23 1 0 855.08 805.49 139.19 o 0 2 0 37845.03 35828.43 470.90 o 2 2 0 1303.34 1540.16 26.80 o 4 2 0 386.28 468.89 16.15 o 6 2 0 220.83 292.71 17.54 o 8 2 0 3801.04 4268.52 70.30 o 10 2 0 3663.50 3729.11 67.76 o 12 2 0 852.72 827.81 34.46 o 14 2 0 369.68 321.42 33.52 o 16 2 0 28.17 38.57 37.57 o 18 2 0 565.24 554.31 65.34 o 20 2 0 4006.54 4214.78 256.06 o 22 2 0 1733.64 1979.94 201.69 o 1 3 0 4905.76 4616.17 58.47 o 3 3 0 10234.65 9404.74 112.81 o 5 3 0 7734.08 7496.87 102.91 o 7 3 0 3397.78 3207.69 59.21 o 9 3 0 210.21 229.96 24.51 o 11 3 0 4293.30 4317.36 88.92 o 13 3 0 284.81 218.23 24.96 o 15 3 0 110.77 19.54 68.14 o 17 3 0 191.95 151.50 60.78 o 19 3 0 1.41 206.72 94.56 o 21 3 0 3.97 38.17 114.94 o 0 4 0 30592.59 32991.06 469.47 o 2 4 0 993.38 1007.11 28.14 o 4 4 0 74.25 110.68 17.47 o 6 4 0 4305.74 4704.74 87.77 o 8 4 0 45.16 20.15 21.07 o 10 4 0 0.92 29.02 25.15 o 12 4 0 6646.40 7054.43 199.42 o 14 4 0 225.47 146.95 35.31 o 16 4 0 87.12 82.78 53.42 o 18 4 0 1003.99 938.42 130.37 o 20 4 0 307.49 288.98 150.37 o 1 5 0 403.14 388.09 28.59 o 3 5 0 2977.57 2929.60 76.28 o 5 5 0 1067.49 1151.21 36.48 o 7 5 0 1234.19 1127.67 37.47 o 9 5 0 92.57 48.34 26.54 o 11 5 0 4162.86 4256.64 104.11 o 13 5 0 1773.54 1513.70 66.26 o 15 5 0 2793.20 2653.57 194.20 o 17 5 0 3640.05 4039.24 269.05 o 19 5 0 244.38 44.69 127.92 o 0 6 0 403.88 257.66 48.32 o 2 6 0 312.70 274.51 35.29 o 4 6 0 315.28 292.80 33.01 o 6 6 0 263.95 320.92 32.97 o 8 6 0 111.98 90.30 24.98 o 10 6 0 37.33 190.52 101.88 o 12 6 0 22.64 31.69 169.33 o 14 6 0 406.02 433.41 120.30 o 16 6 0 314.89 268.65 151.82 o 1 7 0 29.86 -10.00 41.05 o 3 7 0 65.68 23.27 44.63 o 5 7 0 2006.91 2226.39 107.16 o 7 7 0 3262.49 3374.64 179.97 o 9 7 0 168.16 206.08 109.31 o 11 7 0 1561.79 1627.66 174.05 o 13 7 0 483.45 410.42 121.80 o 15 7 0 1062.29 1319.07 213.23 o 0 8 0 33.51 5.05 123.30 o 2 8 0 90.95 27.04 74.03 o 4 8 0 1.46 59.33 65.81 o 6 8 0 0.25 43.05 159.45 o 8 8 0 115.91 103.86 147.30 o 10 8 0 280.35 443.26 150.04 o 1 9 0 587.46 915.44 142.00 o 3 9 0 875.03 926.46 188.83 o -23 1 1 305.52 149.84 91.31 o -21 1 1 124.57 166.48 77.15 o -19 1 1 5640.14 5787.02 243.28 o -17 1 1 1280.58 1242.38 75.90 o -15 1 1 3.84 2.55 29.09 o -13 1 1 87.85 98.96 28.29 o -11 1 1 2175.46 2299.90 59.55 o -9 1 1 6707.41 7098.52 95.47 o -7 1 1 2.49 32.53 13.73 o -5 1 1 21763.71 21243.63 265.24 o -3 1 1 4612.00 4367.27 104.38 o 1 1 1 38891.65 38417.88 765.92 o 3 1 1 3702.13 3755.13 68.50 o 5 1 1 1173.71 1062.54 21.10 o 7 1 1 1517.54 1202.89 26.37 o 9 1 1 4486.10 4833.62 69.63 o 11 1 1 11613.71 13008.76 163.91 o 13 1 1 1398.78 1501.59 60.43 o 15 1 1 524.65 473.92 39.21 o 17 1 1 5487.71 5179.83 162.81 o 19 1 1 774.30 670.31 83.10 o 21 1 1 673.79 879.47 145.67 o 23 1 1 570.75 569.57 104.57 o -22 2 1 129.85 92.93 103.92 o -20 2 1 0.18 -63.20 74.28 o -18 2 1 840.18 736.86 116.91 o -16 2 1 42.67 25.46 34.05 o -14 2 1 30.31 -20.12 28.40 o -12 2 1 502.19 534.27 31.15 o -10 2 1 884.30 902.58 33.55 o -8 2 1 27.73 37.85 22.32 o -6 2 1 9037.21 8878.43 129.21 o -4 2 1 19646.62 18224.08 236.03 o -2 2 1 5024.95 4281.52 57.87 o 0 2 1 413.38 377.43 12.59 o 2 2 1 1972.55 1705.25 24.63 o 4 2 1 975.39 843.08 38.70 o 6 2 1 2336.20 2136.59 64.95 o 8 2 1 8526.54 8845.38 126.09 o 10 2 1 96.69 100.18 18.97 o 12 2 1 1.79 4.86 21.78 o 14 2 1 3298.26 3534.52 92.66 o 16 2 1 9.62 -50.58 50.58 o 18 2 1 219.52 194.17 73.29 o 20 2 1 1310.68 1340.50 142.79 o 22 2 1 1193.52 1204.25 129.43 o -21 3 1 275.41 157.11 110.56 o -19 3 1 2931.52 2913.27 186.69 o -17 3 1 1587.89 1593.76 98.53 o -15 3 1 2276.44 2415.52 84.38 o -13 3 1 133.69 119.05 27.93 o -11 3 1 3353.60 3253.88 69.77 o -9 3 1 7952.15 8632.92 127.13 o -7 3 1 64.59 40.09 16.29 o -5 3 1 2571.58 2711.81 52.69 o -3 3 1 8681.46 9770.72 115.94 o -1 3 1 709.74 616.98 19.17 o 1 3 1 3855.31 3648.46 55.19 o 3 3 1 5066.83 5731.89 71.56 o 5 3 1 409.17 354.19 13.71 o 7 3 1 12.82 -7.65 16.98 o 9 3 1 1760.17 1798.84 54.19 o 11 3 1 265.85 248.75 44.08 o 13 3 1 1564.23 1553.75 62.10 o 15 3 1 1575.13 1455.44 72.60 o 17 3 1 2491.08 2583.93 156.16 o 19 3 1 397.58 299.77 88.35 o 21 3 1 8.09 -71.45 98.72 o -20 4 1 248.52 257.07 107.78 o -18 4 1 92.92 207.01 88.59 o -16 4 1 3898.76 3649.25 157.66 o -14 4 1 352.79 211.08 93.99 o -12 4 1 11.19 -12.80 46.29 o -10 4 1 1232.24 1110.42 35.59 o -8 4 1 64.18 72.61 20.75 o -6 4 1 2089.50 2084.31 43.68 o -4 4 1 12318.00 13038.65 155.65 o -2 4 1 12936.82 13913.46 176.52 o 0 4 1 6991.67 6946.67 83.17 o 2 4 1 1098.64 1127.84 29.96 o 4 4 1 125.22 78.15 14.57 o 6 4 1 3165.50 3045.86 52.89 o 8 4 1 679.27 606.24 44.86 o 10 4 1 2788.76 2662.76 54.11 o 12 4 1 2540.75 2469.87 79.72 o 14 4 1 3076.13 2826.27 104.81 o 16 4 1 654.16 526.27 71.77 o 18 4 1 645.97 490.22 107.81 o 20 4 1 168.06 -61.41 127.21 o -19 5 1 664.58 501.91 157.01 o -17 5 1 1105.42 1443.54 202.46 o -15 5 1 262.29 256.77 60.24 o -13 5 1 764.22 780.11 59.55 o -11 5 1 2431.22 2129.23 78.41 o -9 5 1 133.37 102.51 23.66 o -7 5 1 854.00 848.63 40.82 o -5 5 1 123.01 114.42 21.75 o -3 5 1 223.60 219.25 24.81 o -1 5 1 124.62 159.54 25.92 o 1 5 1 234.30 211.90 27.70 o 3 5 1 2382.63 2477.83 60.64 o 5 5 1 7054.67 7280.70 125.49 o 7 5 1 37.00 196.74 76.27 o 9 5 1 2503.11 2444.08 143.99 o 11 5 1 8145.61 8491.49 419.41 o 13 5 1 2821.81 3251.20 204.20 o 15 5 1 868.08 700.94 131.49 o 17 5 1 254.50 444.54 139.91 o 19 5 1 381.30 454.84 187.04 o -18 6 1 48.96 693.89 290.78 o -16 6 1 1457.97 1319.21 213.33 o -14 6 1 17.14 143.34 144.58 o -12 6 1 1504.31 1401.17 86.85 o -10 6 1 405.37 395.98 86.39 o -8 6 1 951.71 877.40 54.88 o -6 6 1 4284.97 4688.86 138.62 o -4 6 1 752.37 822.43 45.70 o -2 6 1 112.76 162.89 25.89 o 0 6 1 81.65 86.45 32.17 o 2 6 1 536.29 501.21 40.07 o 4 6 1 842.18 992.91 46.07 o 6 6 1 2584.66 2741.79 101.43 o 8 6 1 1373.74 1318.14 118.70 o 10 6 1 2518.06 2523.36 159.06 o 12 6 1 358.93 391.39 102.21 o 14 6 1 20.05 -26.19 156.23 o 16 6 1 481.65 692.44 174.02 o -15 7 1 48.25 14.63 140.75 o -13 7 1 1.26 25.80 130.35 o -11 7 1 1.20 -61.00 119.57 o -9 7 1 107.18 78.80 58.61 o -7 7 1 72.44 91.22 61.34 o -5 7 1 293.26 223.88 62.22 o -3 7 1 3560.14 3264.40 150.35 o -1 7 1 174.31 229.98 49.20 o 1 7 1 9.68 34.03 46.74 o 3 7 1 1413.33 1605.32 81.61 o 5 7 1 93.77 90.37 41.10 o 7 7 1 5648.41 5776.29 351.10 o 9 7 1 1324.56 1439.90 158.73 o 11 7 1 2.53 44.13 137.87 o 13 7 1 90.47 72.51 187.70 o -10 8 1 114.94 186.66 126.95 o -8 8 1 78.42 26.97 105.73 o -6 8 1 522.41 590.96 104.84 o -4 8 1 1174.41 1261.41 109.65 o -2 8 1 805.31 1082.82 103.43 o 0 8 1 1750.54 1898.83 198.91 o 2 8 1 2491.65 2472.94 197.69 o 4 8 1 1001.16 937.89 99.97 o 6 8 1 988.02 854.17 141.63 o 8 8 1 14.45 -123.18 123.18 o 10 8 1 69.20 -160.81 160.81 o -3 9 1 0.24 -28.62 101.98 o -1 9 1 54.28 9.10 91.73 o 1 9 1 211.49 364.30 150.47 o 3 9 1 57.30 -66.11 195.48 o -24 0 2 12.99 97.37 200.07 o -22 0 2 568.19 521.02 144.67 o -20 0 2 9.04 169.24 91.75 o -18 0 2 5448.26 5223.26 236.73 o -16 0 2 32.23 4.72 49.49 o -14 0 2 1232.64 1350.98 73.58 o -12 0 2 53.78 91.44 29.95 o -10 0 2 9915.50 10447.93 228.38 o -8 0 2 19349.53 18758.35 321.28 o -6 0 2 200163.20 191521.94 2673.50 o -4 0 2 6734.90 6221.59 192.06 o 2 0 2 1219.16 650.96 61.22 o 4 0 2 14441.16 14060.99 212.84 o 6 0 2 5396.14 5423.16 98.27 o 8 0 2 10273.93 10112.07 189.95 o 10 0 2 2031.20 2234.19 61.42 o 12 0 2 277.57 262.18 32.28 o 14 0 2 4488.93 4754.31 139.77 o 16 0 2 14634.76 16431.08 529.28 o 18 0 2 935.33 1117.98 155.00 o 20 0 2 7.83 -10.22 76.38 o 22 0 2 1372.16 1113.50 300.40 o -23 1 2 59.79 -3.29 91.09 o -21 1 2 7.79 142.72 65.76 o -19 1 2 18.01 43.49 59.10 o -17 1 2 1059.12 985.80 65.70 o -15 1 2 2137.80 2152.49 78.73 o -13 1 2 3565.18 3595.28 82.75 o -11 1 2 1370.99 1325.01 39.41 o -9 1 2 67.97 153.47 19.37 o -7 1 2 946.63 843.89 26.73 o -5 1 2 6749.22 5821.21 88.12 o -3 1 2 3224.68 2791.41 52.53 o -1 1 2 14101.30 11154.74 295.63 o 1 1 2 64.74 44.54 9.34 o 3 1 2 2124.71 1824.39 39.98 o 5 1 2 8943.09 7990.38 97.25 o 7 1 2 12727.92 12771.66 159.38 o 9 1 2 7646.64 8070.31 102.20 o 11 1 2 29.52 37.32 18.63 o 13 1 2 137.35 150.50 27.91 o 15 1 2 664.20 630.62 54.56 o 17 1 2 2179.52 2195.13 92.10 o 19 1 2 2.24 156.96 123.88 o 21 1 2 16.90 43.98 108.55 o -22 2 2 3.36 154.18 95.64 o -20 2 2 5567.27 5484.44 291.29 o -18 2 2 2723.92 2818.00 152.88 o -16 2 2 884.82 804.04 63.04 o -14 2 2 1831.47 1889.33 59.49 o -12 2 2 121.31 117.88 21.63 o -10 2 2 4183.10 4303.43 83.68 o -8 2 2 20156.69 21027.94 300.84 o -6 2 2 24942.84 24936.78 356.74 o -4 2 2 114.74 57.58 17.18 o -2 2 2 17.88 34.43 11.37 o 0 2 2 1002.80 1203.89 26.13 o 2 2 2 826.37 1055.17 25.22 o 4 2 2 131.13 167.80 30.87 o 6 2 2 8901.15 9150.96 142.48 o 8 2 2 1040.90 1034.63 35.35 o 10 2 2 45.23 36.37 17.50 o 12 2 2 1888.86 1791.73 57.25 o 14 2 2 51.39 49.37 25.22 o 16 2 2 1498.36 1754.28 85.96 o 18 2 2 1353.46 1320.86 113.94 o 20 2 2 87.58 117.16 86.67 o 22 2 2 316.19 442.85 91.54 o -23 3 2 83.82 5.54 142.37 o -21 3 2 269.76 190.65 222.25 o -19 3 2 60.94 228.59 80.09 o -17 3 2 114.99 130.41 74.27 o -15 3 2 503.93 436.36 39.91 o -13 3 2 6.40 6.99 27.22 o -11 3 2 1.11 0.27 25.97 o -9 3 2 6815.78 6959.94 130.68 o -7 3 2 4407.49 4385.09 86.22 o -5 3 2 20280.51 19673.17 248.99 o -3 3 2 10587.85 10058.97 130.17 o -1 3 2 14211.95 14781.64 177.11 o 1 3 2 2313.41 2307.20 36.44 o 3 3 2 24.14 19.56 9.02 o 5 3 2 6068.22 5997.53 107.07 o 7 3 2 4878.16 4871.15 110.55 o 9 3 2 2.47 1.51 19.93 o 11 3 2 1614.50 1593.29 44.87 o 13 3 2 1183.49 1158.28 75.26 o 15 3 2 18.92 59.39 43.82 o 17 3 2 16.89 -62.59 62.59 o 19 3 2 998.46 1066.93 122.93 o 21 3 2 346.41 159.15 94.16 o -20 4 2 229.92 280.70 120.26 o -18 4 2 1558.59 1524.48 253.42 o -16 4 2 61.45 -55.36 63.84 o -14 4 2 623.85 645.12 36.76 o -12 4 2 602.56 678.44 31.60 o -10 4 2 488.51 506.76 34.56 o -8 4 2 319.45 327.68 31.05 o -6 4 2 4949.29 5579.24 92.42 o -4 4 2 712.98 630.98 25.29 o -2 4 2 27.70 49.70 16.72 o 0 4 2 9585.72 10532.66 130.29 o 2 4 2 3008.14 2953.19 58.95 o 4 4 2 1763.44 1890.24 40.94 o 6 4 2 4021.32 3695.38 98.20 o 8 4 2 26.98 29.66 41.36 o 10 4 2 539.84 572.18 74.78 o 12 4 2 1007.62 1061.80 87.65 o 14 4 2 2137.49 2293.28 85.27 o 16 4 2 753.05 604.06 162.86 o 18 4 2 0.62 12.15 171.97 o 20 4 2 67.55 101.53 142.89 o -19 5 2 966.82 944.91 154.24 o -17 5 2 3.40 6.82 69.73 o -15 5 2 1724.40 1762.09 143.13 o -13 5 2 839.57 664.62 70.16 o -11 5 2 104.32 78.25 37.62 o -9 5 2 34.19 44.58 24.82 o -7 5 2 230.10 232.09 37.80 o -5 5 2 347.52 357.78 29.58 o -3 5 2 1100.35 1073.87 36.59 o -1 5 2 160.23 187.99 22.34 o 1 5 2 675.43 676.10 27.72 o 3 5 2 123.75 92.64 21.27 o 5 5 2 14812.53 16037.80 285.49 o 7 5 2 133.35 103.44 68.69 o 9 5 2 1.56 -29.83 119.59 o 11 5 2 14981.32 16622.74 738.55 o 13 5 2 165.16 464.71 99.03 o 15 5 2 9.51 -65.14 121.27 o 17 5 2 32.39 -172.22 172.22 o 19 5 2 0.67 -55.41 132.58 o -18 6 2 69.20 -46.80 198.26 o -16 6 2 37.66 108.69 193.95 o -14 6 2 182.43 44.20 94.91 o -12 6 2 300.15 223.66 66.19 o -10 6 2 467.22 532.49 68.68 o -8 6 2 3677.55 3569.91 122.58 o -6 6 2 3067.54 3121.79 106.26 o -4 6 2 754.83 787.61 48.37 o -2 6 2 900.06 1023.16 46.10 o 0 6 2 31.28 41.92 26.09 o 2 6 2 668.64 662.14 38.54 o 4 6 2 2.74 -24.14 24.14 o 6 6 2 2217.24 2374.39 114.16 o 8 6 2 61.40 217.77 92.90 o 10 6 2 739.89 669.54 208.60 o 12 6 2 1158.01 989.48 166.32 o 14 6 2 415.98 473.96 150.92 o 16 6 2 105.79 212.27 120.46 o -15 7 2 1003.04 1260.48 270.80 o -13 7 2 1142.58 1244.89 173.98 o -11 7 2 556.58 489.95 139.01 o -9 7 2 172.37 270.63 122.73 o -7 7 2 31.85 20.18 51.38 o -5 7 2 43.25 -36.05 58.26 o -3 7 2 210.77 233.51 48.16 o -1 7 2 467.15 673.04 78.49 o 1 7 2 4077.58 4245.81 148.56 o 3 7 2 397.26 395.60 50.84 o 5 7 2 1599.13 1456.06 103.53 o 7 7 2 1163.58 1199.84 163.06 o 9 7 2 1128.43 1188.68 145.49 o 11 7 2 1565.95 1590.08 170.39 o 13 7 2 369.46 204.31 176.66 o -10 8 2 171.11 236.89 152.48 o -8 8 2 204.91 -135.54 151.62 o -6 8 2 613.72 585.25 107.85 o -4 8 2 46.83 -40.85 79.81 o -2 8 2 244.19 428.89 101.08 o 0 8 2 357.55 271.99 79.74 o 2 8 2 0.10 103.43 78.20 o 4 8 2 1.86 55.45 119.35 o 6 8 2 0.71 -39.34 113.22 o 8 8 2 1188.49 1384.96 181.46 o 10 8 2 637.25 561.19 142.20 o -3 9 2 853.80 1142.66 156.32 o -1 9 2 1011.47 875.52 116.51 o 1 9 2 181.68 79.03 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