#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/05/2010540.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_2010540_Fobs loop_ _publ_author_name 'Siero\'n, Les\/law' 'Bukowska-Strzy\.zewska, Maria' _publ_section_title ; Bis(\m-succinato-O,O':O'',O''')bis[bis(2-amino-1,3-benzothiazole-N^3^)copper(II)] ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 19 _journal_page_last 21 _journal_volume 56 _journal_year 2000 _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 102.370 _cell_angle_gamma 90.000 _cell_length_a 9.2390 _cell_length_b 15.6430 _cell_length_c 13.8590 _exptl_crystal_F_000 980.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file ka1341Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ka1341 _shelx_refln_list_code 4 _shelx_f_calc_maximum 319.42 _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 30.99 27.29 15.59 o 4 0 0 3669.76 3571.51 45.49 o 6 0 0 33.42 22.78 26.73 o 8 0 0 2496.79 2283.51 164.74 o 10 0 0 219.96 247.91 35.82 o 1 1 0 461.24 553.59 19.14 o 2 1 0 3460.68 3574.57 42.12 o 3 1 0 1537.28 1428.80 50.58 o 4 1 0 2935.92 2874.25 44.02 o 5 1 0 162.15 193.30 18.75 o 6 1 0 3722.77 3619.58 50.90 o 7 1 0 1306.21 1243.64 34.41 o 8 1 0 226.13 206.78 27.35 o 9 1 0 1478.70 1358.37 42.10 o 10 1 0 193.05 215.99 67.40 o 0 2 0 0.66 33.90 11.76 o 1 2 0 4167.32 4174.20 78.06 o 2 2 0 209.78 215.70 15.46 o 3 2 0 11567.45 11543.89 248.41 o 4 2 0 157.78 191.44 17.39 o 5 2 0 82.26 94.67 18.07 o 6 2 0 18.18 0.00 59.88 o 7 2 0 2466.37 2412.59 42.43 o 8 2 0 0.62 0.00 25.84 o 9 2 0 1366.95 1439.80 251.42 o 10 2 0 37.17 102.90 83.67 o 1 3 0 16298.35 17594.04 330.03 o 2 3 0 15506.64 15211.76 326.47 o 3 3 0 1573.30 1441.55 47.17 o 4 3 0 1092.97 1011.22 24.07 o 5 3 0 245.45 177.04 19.33 o 6 3 0 3630.71 3389.42 50.60 o 7 3 0 516.10 493.52 27.93 o 8 3 0 1.69 14.08 23.59 o 9 3 0 913.03 982.89 39.15 o 10 3 0 58.08 122.71 29.07 o 0 4 0 76069.67 77414.20 428.19 o 1 4 0 12889.58 12874.57 147.38 o 2 4 0 19.66 51.13 19.14 o 3 4 0 32.35 73.44 14.59 o 4 4 0 1411.23 1348.86 70.13 o 5 4 0 297.44 277.65 20.88 o 6 4 0 171.12 181.10 31.99 o 7 4 0 1452.02 1367.37 78.34 o 8 4 0 568.36 567.39 31.65 o 9 4 0 91.71 92.45 26.09 o 10 4 0 377.76 486.87 119.21 o 1 5 0 1135.50 1100.60 21.45 o 2 5 0 479.26 387.98 34.18 o 3 5 0 93.84 47.63 15.37 o 4 5 0 10.16 16.27 16.68 o 5 5 0 638.87 692.98 91.46 o 6 5 0 2040.70 1922.68 37.80 o 7 5 0 197.16 222.73 34.18 o 8 5 0 1004.18 1030.29 36.24 o 9 5 0 109.20 109.38 27.15 o 10 5 0 557.28 518.29 64.80 o 0 6 0 669.89 637.63 26.52 o 1 6 0 3965.32 3803.65 46.44 o 2 6 0 12985.89 12578.46 123.88 o 3 6 0 863.40 871.83 23.58 o 4 6 0 48.69 44.42 25.29 o 5 6 0 268.36 276.36 22.23 o 6 6 0 3019.52 3019.23 47.55 o 7 6 0 567.88 548.20 29.15 o 8 6 0 298.02 354.83 28.30 o 9 6 0 173.05 113.78 27.79 o 10 6 0 319.55 311.30 43.20 o 1 7 0 631.97 626.15 19.70 o 2 7 0 8574.41 8742.50 175.95 o 3 7 0 8701.77 8768.17 90.26 o 4 7 0 182.23 171.63 19.90 o 5 7 0 4019.59 3910.75 55.83 o 6 7 0 124.98 133.47 24.46 o 7 7 0 766.30 733.96 31.21 o 8 7 0 467.65 478.49 29.07 o 9 7 0 177.08 253.78 47.44 o 0 8 0 13144.64 13452.05 181.01 o 1 8 0 13945.26 13988.33 275.20 o 2 8 0 1464.54 1376.91 27.93 o 3 8 0 13.41 0.00 17.69 o 4 8 0 71.11 74.49 24.33 o 5 8 0 1981.16 1964.30 38.37 o 6 8 0 721.85 664.79 47.58 o 7 8 0 2752.25 2518.49 159.41 o 8 8 0 265.63 205.90 34.86 o 9 8 0 366.26 422.45 52.63 o 1 9 0 242.17 219.91 19.32 o 2 9 0 759.78 712.48 24.47 o 3 9 0 118.84 118.69 20.78 o 4 9 0 1680.34 1681.35 35.96 o 5 9 0 1954.30 1948.30 44.71 o 6 9 0 608.06 580.84 31.58 o 7 9 0 379.19 342.58 27.24 o 8 9 0 1777.29 1798.66 42.82 o 9 9 0 15.62 30.67 87.50 o 0 10 0 7.97 16.41 25.43 o 1 10 0 2972.96 2940.38 44.17 o 2 10 0 3214.80 3085.22 98.57 o 3 10 0 521.78 538.13 47.99 o 4 10 0 326.61 354.17 51.40 o 5 10 0 70.50 60.42 23.97 o 6 10 0 807.22 759.19 31.12 o 7 10 0 2.15 0.00 140.81 o 8 10 0 57.51 39.37 51.13 o 9 10 0 155.94 59.90 29.96 o 1 11 0 991.98 991.00 184.70 o 2 11 0 803.49 791.54 108.41 o 3 11 0 398.14 361.69 25.51 o 4 11 0 1346.43 1297.18 35.28 o 5 11 0 4706.89 4524.09 63.52 o 6 11 0 192.97 217.29 50.99 o 7 11 0 220.20 740.72 357.64 o 8 11 0 11.13 3.58 22.95 o 0 12 0 519.02 521.15 36.91 o 1 12 0 3345.89 3239.97 49.72 o 2 12 0 141.48 122.08 22.71 o 3 12 0 723.26 737.92 31.85 o 4 12 0 18.00 53.64 22.12 o 5 12 0 645.41 604.94 69.72 o 6 12 0 16.26 0.00 23.20 o 7 12 0 87.00 53.45 25.13 o 8 12 0 0.09 15.42 22.75 o 1 13 0 18.48 23.78 22.39 o 2 13 0 127.34 129.05 29.53 o 3 13 0 51.97 28.62 40.60 o 4 13 0 3.64 21.19 36.23 o 5 13 0 416.29 422.90 40.33 o 6 13 0 23.40 55.15 22.91 o 7 13 0 38.76 341.18 333.85 o 0 14 0 867.19 818.37 44.84 o 1 14 0 1318.26 1314.67 72.18 o 2 14 0 1717.02 1677.35 39.34 o 3 14 0 38.65 53.25 21.75 o 4 14 0 142.96 114.81 23.77 o 5 14 0 36.85 46.24 25.84 o 6 14 0 405.96 438.05 83.53 o 7 14 0 213.34 291.18 106.50 o 1 15 0 665.83 628.27 120.99 o 2 15 0 68.92 77.85 33.63 o 3 15 0 38.66 62.95 50.72 o 4 15 0 529.72 523.03 49.35 o 5 15 0 1270.80 1191.60 38.25 o 6 15 0 671.01 695.95 64.67 o 0 16 0 504.98 433.11 42.11 o 1 16 0 1678.93 1589.33 110.33 o 2 16 0 2.40 29.43 22.42 o 3 16 0 669.80 648.63 33.90 o 4 16 0 127.43 115.87 33.49 o 5 16 0 60.86 104.32 25.52 o 1 17 0 371.03 385.89 65.49 o 2 17 0 46.60 44.92 23.83 o 3 17 0 122.22 138.59 25.22 o 4 17 0 63.62 63.85 34.32 o 0 18 0 671.73 679.19 47.03 o 1 18 0 11.10 44.00 24.16 o 2 18 0 660.28 624.44 61.93 o -9 0 1 1233.80 1295.22 59.88 o -7 0 1 2578.86 2452.09 58.51 o -5 0 1 1700.29 1662.43 42.38 o -3 0 1 50.68 0.00 19.69 o -1 0 1 231.63 341.78 12.58 o 1 0 1 7263.62 7830.39 108.55 o 3 0 1 3753.06 3628.10 57.69 o 5 0 1 14703.81 14790.74 200.70 o 7 0 1 1647.29 1764.42 54.69 o 9 0 1 1625.56 1530.10 58.51 o -10 1 1 518.73 521.15 55.23 o -9 1 1 1.00 0.00 45.12 o -8 1 1 139.91 25.98 36.09 o -7 1 1 777.55 618.76 41.29 o -6 1 1 612.21 445.96 34.45 o -5 1 1 6666.22 6588.49 112.10 o -4 1 1 4603.96 4513.45 77.65 o -3 1 1 105.14 113.47 20.78 o -2 1 1 1491.98 1599.55 33.90 o -1 1 1 20897.81 20778.24 164.60 o 0 1 1 14018.70 14745.63 117.85 o 1 1 1 26351.95 27836.20 205.34 o 2 1 1 1895.70 2015.43 40.19 o 3 1 1 5203.99 5051.01 75.47 o 4 1 1 983.70 1090.15 35.00 o 5 1 1 258.88 330.57 29.53 o 6 1 1 93.71 163.51 30.90 o 7 1 1 82.97 85.86 34.45 o 8 1 1 2660.36 2574.31 67.54 o 9 1 1 537.80 499.82 42.11 o 10 1 1 143.65 96.52 36.37 o -10 2 1 451.34 636.26 50.31 o -9 2 1 93.82 162.14 46.21 o -8 2 1 1486.29 1472.68 54.14 o -7 2 1 7.80 0.00 30.08 o -6 2 1 1939.73 1754.58 48.94 o -5 2 1 1401.00 1405.14 40.74 o -4 2 1 3551.57 3467.05 61.79 o -3 2 1 10.48 21.05 19.14 o -2 2 1 4937.91 5061.13 84.22 o 0 2 1 4493.92 4660.01 68.08 o 1 2 1 2380.44 2393.30 40.74 o 2 2 1 16532.92 16529.46 209.44 o 3 2 1 1488.65 1432.21 34.73 o 4 2 1 3663.27 3552.91 64.80 o 5 2 1 350.39 436.12 30.35 o 6 2 1 2709.52 2622.44 58.24 o 7 2 1 45.81 76.56 35.00 o 8 2 1 406.27 404.94 41.83 o 9 2 1 60.50 86.40 36.09 o 10 2 1 16.86 0.55 34.73 o -10 3 1 11.93 28.16 48.12 o -9 3 1 155.28 205.62 49.49 o -8 3 1 25.50 69.72 30.62 o -7 3 1 200.31 184.56 32.81 o -6 3 1 1521.79 1509.59 46.76 o -5 3 1 5592.22 5477.56 91.60 o -4 3 1 3439.27 3438.07 66.44 o -3 3 1 444.51 447.33 24.88 o -2 3 1 1333.72 1300.42 32.81 o -1 3 1 1264.35 1475.96 34.18 o 0 3 1 9170.61 9546.97 137.53 o 1 3 1 4876.28 5081.09 80.93 o 2 3 1 13514.07 13103.43 161.32 o 3 3 1 3800.19 4221.71 67.81 o 4 3 1 207.84 292.29 27.89 o 5 3 1 202.65 232.14 28.16 o 6 3 1 98.28 98.98 31.99 o 7 3 1 716.82 666.07 42.93 o 8 3 1 727.81 621.23 44.30 o 9 3 1 758.66 791.30 48.40 o 10 3 1 608.38 568.18 45.39 o -10 4 1 347.44 370.49 50.86 o -9 4 1 546.54 627.51 46.48 o -8 4 1 85.08 0.00 39.92 o -7 4 1 394.22 384.98 36.91 o -6 4 1 80.36 66.44 28.71 o -5 4 1 277.73 314.71 29.53 o -4 4 1 307.78 292.02 26.52 o -3 4 1 74.74 66.17 19.69 o -2 4 1 159.94 137.81 20.51 o -1 4 1 647.63 823.56 27.07 o 0 4 1 4191.08 4353.50 71.64 o 1 4 1 3980.51 4258.62 67.54 o 2 4 1 1471.62 1519.71 35.27 o 3 4 1 540.46 421.62 26.52 o 4 4 1 105.27 123.04 24.33 o 5 4 1 3790.36 3747.59 70.00 o 6 4 1 471.91 391.82 37.46 o 7 4 1 549.34 548.77 41.29 o 8 4 1 43.44 48.67 31.72 o 9 4 1 2531.46 2503.49 70.27 o 10 4 1 337.60 266.86 44.02 o -10 5 1 19.11 0.00 41.83 o -9 5 1 5.17 27.07 32.54 o -8 5 1 143.87 299.68 49.76 o -7 5 1 569.89 559.16 40.74 o -6 5 1 11.56 13.67 30.08 o -5 5 1 4402.29 4360.88 82.85 o -4 5 1 476.60 427.91 29.26 o -3 5 1 5423.41 5448.30 86.68 o -2 5 1 3550.97 3490.57 61.79 o -1 5 1 131.72 73.00 21.33 o 0 5 1 17986.17 18364.43 238.43 o 1 5 1 43776.80 44131.61 374.05 o 2 5 1 12.91 0.00 19.14 o 3 5 1 7.88 1.09 21.33 o 4 5 1 1644.07 1766.06 43.75 o 5 5 1 43.47 46.48 27.62 o 6 5 1 26.89 30.08 33.08 o 7 5 1 34.01 39.37 33.63 o 8 5 1 5.67 0.00 32.81 o 9 5 1 739.93 636.26 45.12 o 10 5 1 219.97 221.75 39.37 o -10 6 1 27.70 71.09 47.58 o -9 6 1 547.16 369.13 45.39 o -8 6 1 694.34 667.71 43.75 o -7 6 1 788.18 754.66 44.02 o -6 6 1 560.45 544.39 37.73 o -5 6 1 1710.47 1643.02 47.85 o -4 6 1 492.88 432.01 29.80 o -3 6 1 183.95 126.87 23.79 o -2 6 1 485.91 541.93 25.98 o -1 6 1 1349.25 1601.73 37.19 o 0 6 1 565.96 608.37 25.70 o 1 6 1 1375.92 1302.60 33.08 o 2 6 1 3213.19 2956.56 54.14 o 3 6 1 1254.29 1143.74 36.37 o 4 6 1 352.24 321.55 30.08 o 5 6 1 1405.97 1385.18 45.66 o 6 6 1 4273.55 4321.51 82.03 o 7 6 1 1586.33 1461.74 53.59 o 8 6 1 69.88 75.47 34.45 o 9 6 1 22.84 3.83 34.73 o -10 7 1 33.73 103.36 40.19 o -9 7 1 4.41 51.68 39.37 o -8 7 1 240.66 214.09 34.73 o -7 7 1 57.85 64.53 30.90 o -6 7 1 3430.98 3370.80 73.28 o -5 7 1 11.95 35.82 28.16 o -4 7 1 1387.38 1277.18 41.29 o -3 7 1 3059.54 3078.51 59.33 o -2 7 1 8533.74 8020.97 126.05 o -1 7 1 49.61 35.55 21.87 o 0 7 1 15462.09 15460.36 208.90 o 1 7 1 2803.06 2867.97 56.60 o 2 7 1 433.29 320.73 26.52 o 3 7 1 430.85 381.16 30.35 o 4 7 1 228.15 184.29 29.53 o 5 7 1 172.43 158.31 32.54 o 6 7 1 442.44 412.05 39.65 o 7 7 1 49.19 47.03 34.18 o 8 7 1 746.49 714.74 45.39 o 9 7 1 5.69 1.09 34.73 o -9 8 1 271.80 293.39 43.47 o -8 8 1 228.11 212.73 35.55 o -7 8 1 312.71 278.62 36.37 o -6 8 1 70.08 64.80 31.99 o -5 8 1 186.60 194.41 32.26 o -4 8 1 163.90 167.06 29.80 o -3 8 1 202.24 135.07 26.25 o -2 8 1 3030.33 3007.97 62.07 o -1 8 1 466.19 464.28 30.08 o 0 8 1 5252.01 5501.89 89.68 o 1 8 1 51.67 82.57 23.51 o 2 8 1 1103.68 1073.75 36.64 o 3 8 1 5881.65 5693.29 89.41 o 4 8 1 2344.37 2467.68 55.51 o 5 8 1 316.23 292.84 34.45 o 6 8 1 1943.74 2016.52 59.06 o 7 8 1 1102.85 1100.00 50.04 o 8 8 1 284.66 405.77 39.10 o 9 8 1 321.79 376.24 42.38 o -9 9 1 237.72 294.48 47.03 o -8 9 1 2.97 13.67 33.90 o -7 9 1 112.78 179.37 31.72 o -6 9 1 15.45 8.75 31.17 o -5 9 1 1607.49 1680.21 53.59 o -4 9 1 98.14 96.52 30.08 o -3 9 1 9544.42 9222.68 144.10 o -2 9 1 27.24 25.98 23.24 o -1 9 1 9864.32 9747.93 151.48 o 0 9 1 35.94 49.76 23.79 o 1 9 1 15939.88 16009.68 210.27 o 2 9 1 7.32 0.00 23.79 o 3 9 1 71.82 47.85 28.44 o 4 9 1 341.96 417.52 36.64 o 5 9 1 573.44 549.59 41.01 o 6 9 1 108.10 150.11 34.45 o 7 9 1 102.20 170.62 35.55 o 8 9 1 89.26 150.93 36.37 o 9 9 1 500.28 398.66 43.75 o -9 10 1 343.61 548.49 48.40 o -8 10 1 697.83 848.99 45.12 o -7 10 1 12.62 252.37 88.32 o -6 10 1 192.08 171.99 33.90 o -5 10 1 3247.93 3261.98 73.83 o -4 10 1 0.71 22.42 30.62 o -3 10 1 15.67 0.00 28.16 o -2 10 1 193.18 193.86 28.71 o -1 10 1 6.83 34.73 26.52 o 0 10 1 46.29 39.10 24.88 o 1 10 1 63.73 23.79 26.52 o 2 10 1 1113.00 1085.23 40.74 o 3 10 1 3840.04 3805.01 74.10 o 4 10 1 539.97 481.23 38.83 o 5 10 1 353.42 345.34 37.73 o 6 10 1 1964.31 1854.93 58.24 o 7 10 1 1397.48 1449.43 55.51 o 8 10 1 151.73 181.28 37.73 o -8 11 1 123.53 68.63 34.18 o -6 11 1 1056.01 1070.19 49.22 o -4 11 1 1365.08 1447.25 51.13 o -3 11 1 1530.49 1476.78 49.76 o -2 11 1 1217.60 1120.23 42.38 o -1 11 1 524.82 535.92 36.37 o 0 11 1 5759.31 5555.76 100.62 o 1 11 1 598.05 577.48 36.64 o 2 11 1 497.62 600.99 36.91 o 3 11 1 13.33 35.55 31.99 o 4 11 1 972.15 906.96 45.12 o 5 11 1 78.70 33.90 31.72 o 6 11 1 3.20 0.00 32.54 o 7 11 1 2.23 7.66 33.36 o 8 11 1 3.29 0.00 35.27 o -8 12 1 100.35 8.20 39.37 o -7 12 1 90.01 133.98 32.54 o -6 12 1 16.62 5.20 31.44 o -5 12 1 163.49 177.45 36.09 o -4 12 1 17.31 0.00 30.62 o -3 12 1 12.51 21.33 30.90 o -2 12 1 169.99 96.79 29.80 o -1 12 1 102.66 100.35 32.26 o 0 12 1 595.39 551.78 41.01 o 1 12 1 49.82 29.53 33.08 o 2 12 1 2476.26 2295.42 59.88 o 3 12 1 2346.32 2408.07 61.25 o 4 12 1 1573.08 1679.39 54.69 o 5 12 1 133.44 148.47 32.54 o 6 12 1 1117.84 1142.38 51.40 o 7 12 1 25.51 28.44 33.36 o 8 12 1 627.11 739.35 50.31 o -7 13 1 11.39 0.00 98.16 o -6 13 1 120.65 129.60 36.37 o -5 13 1 276.86 228.31 39.65 o -4 13 1 330.78 327.02 36.37 o -3 13 1 908.75 842.97 46.21 o -2 13 1 530.65 500.64 37.73 o -1 13 1 104.59 167.06 32.81 o 0 13 1 202.26 195.50 35.27 o 1 13 1 1609.96 1674.46 53.59 o 2 13 1 1.66 0.00 29.53 o 3 13 1 15.86 13.12 31.44 o 4 13 1 8.98 9.57 32.81 o 5 13 1 41.66 28.98 31.17 o 6 13 1 2.76 0.00 32.81 o 7 13 1 115.93 77.38 38.01 o -7 14 1 312.70 407.95 57.97 o -6 14 1 203.00 192.49 37.46 o -5 14 1 266.86 398.66 40.19 o -4 14 1 309.91 310.34 37.73 o -3 14 1 460.59 453.61 38.55 o -2 14 1 212.58 210.54 34.73 o -1 14 1 9.27 15.59 28.98 o 0 14 1 57.99 73.00 31.44 o 1 14 1 613.84 608.65 40.74 o 2 14 1 0.20 24.06 28.98 o 3 14 1 657.11 740.99 45.39 o 4 14 1 79.75 91.32 32.26 o 5 14 1 802.97 765.32 45.94 o 6 14 1 0.18 0.00 32.54 o -6 15 1 171.04 222.30 38.28 o -5 15 1 993.30 1023.44 51.95 o -4 15 1 8.97 0.00 30.35 o -3 15 1 744.03 812.62 44.57 o -2 15 1 291.19 278.62 36.09 o -1 15 1 1584.53 1609.39 55.78 o 0 15 1 1445.48 1487.44 52.50 o 1 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