#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/73/2217324.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_2217324_Fobs loop_ _publ_author_name 'Yilmaz, Veysel T.' 'Guney, Serkan' 'Kazak, Canan' _publ_section_title ; trans-Bis[2-(piperazin-1-yl)ethanamine]bis(saccharinato)cobalt(II) ; _journal_coeditor_code SQ2006 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m59 _journal_page_last m60 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 93.651 _cell_angle_beta 110.473 _cell_angle_gamma 116.486 _cell_length_a 8.4294 _cell_length_b 9.3742 _cell_length_c 11.5618 _exptl_crystal_F_000 357.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file sq2006Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' TEST STRUCTURE D:\DATA\S2_D\SER2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 98.05 _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' 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 5083.11 5194.34 58.78 o 2 0 0 2467.96 1979.25 479.37 o 3 0 0 1251.78 1297.15 30.36 o 4 0 0 70.08 70.41 1.51 o 5 0 0 169.37 172.93 4.90 o 6 0 0 1.13 2.55 0.95 o 7 0 0 58.28 53.26 3.54 o 8 0 0 25.91 24.46 1.05 o -8 1 0 170.47 179.60 10.18 o -7 1 0 243.61 243.27 11.78 o -6 1 0 358.80 348.70 14.12 o -5 1 0 316.40 310.35 10.12 o -4 1 0 195.05 205.22 4.79 o -3 1 0 40.11 43.18 1.38 o -2 1 0 8.27 11.83 1.77 o -1 1 0 1627.94 1472.97 115.73 o 0 1 0 2038.47 2314.75 26.61 o 1 1 0 6.00 9.24 1.60 o 2 1 0 1897.31 1893.13 35.31 o 3 1 0 1356.63 1344.86 26.66 o 4 1 0 454.28 461.74 11.78 o 5 1 0 35.16 39.33 2.78 o 6 1 0 29.36 28.53 1.92 o 7 1 0 1.06 1.20 1.10 o -9 2 0 0.33 -0.65 1.32 o -8 2 0 53.71 51.99 3.55 o -7 2 0 60.05 61.14 2.75 o -6 2 0 624.37 608.13 30.03 o -5 2 0 2594.51 2482.36 111.03 o -4 2 0 2670.51 2479.85 94.40 o -3 2 0 563.48 505.99 20.65 o -2 2 0 1895.90 1789.99 145.12 o -1 2 0 577.34 608.38 41.18 o 1 2 0 2418.81 2649.73 32.02 o 2 2 0 1113.18 1217.67 13.98 o 3 2 0 541.52 559.38 13.26 o 4 2 0 496.50 519.30 20.75 o 5 2 0 892.08 875.38 35.80 o 6 2 0 152.19 149.24 5.79 o 7 2 0 41.36 40.85 5.20 o -9 3 0 15.64 17.09 1.20 o -8 3 0 0.20 0.68 0.94 o -7 3 0 26.55 23.63 1.14 o -6 3 0 0.50 0.82 1.42 o -5 3 0 224.17 232.05 12.42 o -4 3 0 610.61 568.69 29.00 o -3 3 0 143.41 110.92 8.48 o -2 3 0 1421.31 1408.77 82.00 o -1 3 0 2786.80 2901.40 13.43 o 0 3 0 58.61 43.05 1.74 o 1 3 0 269.78 281.60 4.17 o 2 3 0 3.36 9.97 2.03 o 3 3 0 1.55 1.30 1.17 o 4 3 0 14.49 17.05 1.44 o 5 3 0 67.89 62.14 3.05 o 6 3 0 0.54 0.50 1.40 o -9 4 0 26.19 30.77 2.17 o -8 4 0 80.53 88.42 5.44 o -7 4 0 219.62 213.32 11.01 o -6 4 0 537.91 517.56 34.69 o -5 4 0 114.35 102.65 6.00 o -4 4 0 532.44 478.62 33.20 o -3 4 0 1340.12 1327.04 99.34 o -2 4 0 655.90 727.62 40.66 o -1 4 0 1323.13 1475.05 7.75 o 0 4 0 944.72 1038.86 28.51 o 1 4 0 3.27 1.19 1.43 o 2 4 0 244.78 256.50 6.56 o 3 4 0 316.19 327.76 12.44 o 4 4 0 49.63 47.76 2.98 o 5 4 0 19.09 15.08 1.72 o 6 4 0 2.31 3.10 1.29 o -9 5 0 0.13 0.78 1.06 o -8 5 0 22.09 19.53 1.70 o -7 5 0 255.62 245.24 18.94 o -6 5 0 417.47 405.75 21.85 o -5 5 0 118.27 101.09 7.00 o -4 5 0 228.56 211.47 14.50 o -3 5 0 807.44 766.57 55.31 o -2 5 0 89.00 76.29 4.68 o -1 5 0 65.45 86.49 3.10 o 0 5 0 65.93 66.80 1.75 o 1 5 0 58.48 61.57 1.41 o 2 5 0 95.17 101.20 4.58 o 3 5 0 79.63 77.99 4.93 o 4 5 0 12.25 13.18 1.50 o 5 5 0 6.58 6.91 1.60 o -9 6 0 73.58 77.70 4.70 o -8 6 0 27.54 30.48 2.87 o -7 6 0 63.65 66.53 3.64 o -6 6 0 0.89 2.37 1.12 o -5 6 0 376.31 363.22 21.86 o -4 6 0 7.58 7.06 1.40 o -3 6 0 689.74 630.41 36.41 o -2 6 0 993.68 968.61 38.68 o -1 6 0 610.02 603.49 11.13 o 0 6 0 654.16 687.50 21.02 o 1 6 0 290.53 311.11 11.79 o 2 6 0 8.14 8.87 1.38 o 3 6 0 20.91 23.53 2.22 o 4 6 0 1.27 1.41 1.26 o -9 7 0 205.72 205.57 14.40 o -8 7 0 230.71 233.79 11.42 o -7 7 0 195.07 193.47 8.05 o -6 7 0 25.03 26.98 2.07 o -5 7 0 29.13 29.15 1.65 o -4 7 0 34.62 31.86 1.71 o -3 7 0 5.44 7.68 1.31 o -2 7 0 94.33 108.70 3.94 o -1 7 0 427.86 460.20 10.18 o 0 7 0 182.65 202.56 7.57 o 1 7 0 285.98 310.47 13.66 o 2 7 0 180.54 188.02 12.55 o 3 7 0 19.26 19.45 2.28 o -9 8 0 49.34 48.68 1.58 o -8 8 0 167.34 149.91 3.50 o -7 8 0 391.37 387.33 11.34 o -6 8 0 519.24 506.87 33.33 o -5 8 0 233.83 221.85 18.94 o -4 8 0 963.63 930.43 57.15 o -3 8 0 65.17 66.71 3.72 o -2 8 0 1.77 4.59 1.66 o -1 8 0 6.13 7.62 1.36 o 0 8 0 1.84 3.92 1.37 o 1 8 0 29.10 32.63 1.60 o 2 8 0 50.60 51.75 6.12 o -9 9 0 1.42 -0.05 1.17 o -8 9 0 3.57 4.35 1.04 o -7 9 0 4.37 7.13 2.39 o -6 9 0 118.73 106.77 6.98 o -5 9 0 331.58 326.75 30.28 o -4 9 0 1046.45 995.63 69.15 o -3 9 0 315.34 295.67 8.86 o -2 9 0 235.20 242.08 3.43 o -1 9 0 20.74 20.32 1.43 o 0 9 0 58.35 58.41 3.13 o 1 9 0 27.78 21.43 1.27 o -8 10 0 75.69 79.72 2.03 o -7 10 0 4.77 5.22 1.13 o -6 10 0 11.59 10.52 1.91 o -5 10 0 34.07 31.49 2.94 o -4 10 0 0.38 0.63 1.29 o -3 10 0 54.91 57.74 2.12 o -2 10 0 83.80 85.94 2.57 o -1 10 0 78.36 75.14 1.88 o -7 11 0 36.02 35.30 3.50 o -6 11 0 30.40 26.80 3.00 o -5 11 0 8.63 6.71 1.36 o -4 11 0 22.27 18.99 1.75 o -3 11 0 0.61 1.29 1.18 o 2 -11 1 18.09 19.70 1.86 o 3 -11 1 19.24 17.63 1.26 o 4 -11 1 8.32 7.00 1.34 o 5 -11 1 19.92 20.85 1.73 o 6 -11 1 8.63 9.56 1.60 o 0 -10 1 33.86 28.63 1.46 o 1 -10 1 13.95 13.86 1.21 o 2 -10 1 0.23 -0.24 1.23 o 3 -10 1 2.70 3.91 1.02 o 4 -10 1 53.09 48.28 2.72 o 5 -10 1 81.02 69.98 5.43 o 6 -10 1 118.07 112.90 8.36 o 7 -10 1 110.75 112.19 5.54 o 8 -10 1 49.22 47.41 4.09 o -1 -9 1 15.07 14.50 1.46 o 0 -9 1 181.47 181.72 10.74 o 1 -9 1 17.19 18.66 1.29 o 2 -9 1 47.49 48.15 1.23 o 3 -9 1 0.60 1.82 1.21 o 4 -9 1 2.08 0.97 1.13 o 5 -9 1 213.21 198.11 14.64 o 6 -9 1 1.47 2.39 1.38 o 7 -9 1 3.66 5.43 1.77 o 8 -9 1 11.83 15.28 1.39 o -2 -8 1 0.82 -0.85 1.42 o -1 -8 1 15.00 13.89 1.46 o 0 -8 1 5.22 5.79 1.38 o 1 -8 1 25.18 25.14 1.65 o 2 -8 1 323.27 319.97 5.37 o 3 -8 1 391.09 378.60 20.80 o 4 -8 1 85.24 84.92 4.73 o 5 -8 1 207.00 207.00 18.27 o 6 -8 1 390.82 401.34 23.26 o 7 -8 1 20.57 22.89 1.46 o 8 -8 1 0.15 -0.20 1.06 o 9 -8 1 39.11 44.05 1.93 o -4 -7 1 111.01 107.55 6.08 o -3 -7 1 16.87 15.74 2.25 o -2 -7 1 28.61 32.81 3.98 o -1 -7 1 2.55 0.76 1.68 o 0 -7 1 127.64 126.76 2.73 o 1 -7 1 14.13 13.80 1.24 o 2 -7 1 13.92 16.53 1.29 o 3 -7 1 88.96 85.19 3.90 o 4 -7 1 252.25 233.49 16.89 o 5 -7 1 2261.26 2247.31 146.53 o 6 -7 1 174.61 179.95 4.57 o 7 -7 1 206.54 219.16 8.44 o 8 -7 1 58.96 64.82 3.37 o 9 -7 1 1.20 1.82 1.36 o -4 -6 1 10.97 11.64 1.52 o -3 -6 1 261.19 261.77 10.19 o -2 -6 1 334.81 361.87 14.57 o -1 -6 1 453.15 489.75 18.39 o 0 -6 1 1007.39 1116.83 6.35 o 1 -6 1 949.61 1038.93 8.33 o 2 -6 1 80.91 88.89 1.76 o 3 -6 1 29.98 25.36 2.36 o 4 -6 1 210.25 228.10 19.11 o 5 -6 1 101.55 102.25 4.40 o 6 -6 1 139.43 136.49 5.79 o 7 -6 1 237.02 243.04 13.84 o 8 -6 1 271.75 268.96 16.10 o 9 -6 1 70.62 71.96 4.60 o -5 -5 1 6.99 5.93 1.69 o -4 -5 1 30.25 29.95 1.32 o -3 -5 1 3.51 4.88 1.42 o -2 -5 1 1.27 1.72 1.19 o -1 -5 1 83.56 84.94 1.53 o 0 -5 1 753.58 815.57 11.56 o 1 -5 1 1205.27 1241.64 6.90 o 2 -5 1 566.51 506.16 11.19 o 3 -5 1 210.01 174.32 17.32 o 4 -5 1 191.22 169.01 9.30 o 5 -5 1 205.92 203.73 8.84 o 6 -5 1 112.00 115.26 6.63 o 7 -5 1 1.43 1.75 1.10 o 8 -5 1 52.76 55.48 3.17 o 9 -5 1 58.07 59.09 3.51 o -6 -4 1 30.33 30.78 2.77 o -5 -4 1 97.64 97.70 6.00 o -4 -4 1 54.85 59.13 2.14 o -3 -4 1 26.67 30.53 2.30 o -2 -4 1 0.41 1.63 1.23 o -1 -4 1 45.63 48.79 1.61 o 0 -4 1 13.95 14.61 1.56 o 1 -4 1 35.72 31.00 1.71 o 2 -4 1 597.58 591.88 34.03 o 3 -4 1 1425.68 1305.76 75.04 o 4 -4 1 1107.66 1017.42 52.21 o 5 -4 1 469.65 431.22 25.42 o 6 -4 1 1117.13 1082.38 66.70 o 7 -4 1 10.39 11.95 1.79 o 8 -4 1 6.41 9.54 1.13 o 9 -4 1 8.60 6.65 1.19 o -7 -3 1 9.21 9.63 1.38 o -6 -3 1 39.68 35.63 1.84 o -5 -3 1 23.51 22.63 2.21 o -4 -3 1 38.03 42.88 2.66 o -3 -3 1 43.16 41.32 2.00 o -2 -3 1 226.00 229.20 5.50 o -1 -3 1 1146.24 1210.12 23.27 o 0 -3 1 23.17 23.53 1.97 o 1 -3 1 102.98 112.03 3.52 o 2 -3 1 274.65 280.95 15.47 o 3 -3 1 453.82 454.41 22.77 o 4 -3 1 149.79 126.83 6.29 o 5 -3 1 82.52 62.62 3.64 o 6 -3 1 162.17 151.28 6.90 o 7 -3 1 346.29 345.71 17.70 o 8 -3 1 146.65 147.12 6.78 o 9 -3 1 33.61 34.22 2.51 o -7 -2 1 13.34 14.14 1.30 o -6 -2 1 65.33 66.67 3.60 o -5 -2 1 0.64 -0.34 1.19 o -4 -2 1 32.91 33.99 2.01 o -3 -2 1 577.40 615.36 18.53 o -2 -2 1 180.59 187.05 3.67 o -1 -2 1 768.20 821.26 18.35 o 0 -2 1 253.30 278.92 2.91 o 1 -2 1 567.36 493.93 44.98 o 2 -2 1 700.15 654.88 28.44 o 3 -2 1 28.98 26.83 1.63 o 4 -2 1 0.47 0.93 1.06 o 5 -2 1 2.71 2.17 1.09 o 6 -2 1 5.36 5.51 0.92 o 7 -2 1 90.41 92.31 6.42 o 8 -2 1 40.47 43.73 2.51 o -8 -1 1 3.25 3.94 1.18 o -7 -1 1 109.85 115.74 5.90 o -6 -1 1 233.65 231.14 11.72 o -5 -1 1 53.57 54.82 3.10 o -4 -1 1 173.62 177.02 5.24 o -3 -1 1 254.40 265.31 6.35 o -2 -1 1 277.74 285.51 3.82 o -1 -1 1 2408.37 2561.03 52.91 o 0 -1 1 330.59 328.81 4.49 o 1 -1 1 142.98 166.92 3.83 o 2 -1 1 1017.81 980.50 21.22 o 3 -1 1 683.67 641.30 14.72 o 4 -1 1 1327.48 1295.15 27.14 o 5 -1 1 1263.54 1251.31 40.88 o 6 -1 1 174.90 182.64 7.01 o 7 -1 1 3.54 3.52 0.97 o 8 -1 1 0.10 -0.11 0.98 o -8 0 1 3.12 2.04 1.24 o -7 0 1 15.68 14.50 1.25 o -6 0 1 7.69 4.46 1.12 o -5 0 1 491.21 481.72 17.40 o -4 0 1 529.30 504.37 15.94 o -3 0 1 793.35 746.57 14.52 o -2 0 1 6564.31 6163.79 317.28 o -1 0 1 66.63 58.54 4.48 o 0 0 1 544.41 354.45 16.62 o 1 0 1 274.54 280.56 9.13 o 2 0 1 1011.35 1108.81 23.66 o 3 0 1 35.00 32.38 1.21 o 4 0 1 199.79 198.78 5.23 o 5 0 1 288.91 294.31 8.82 o 6 0 1 268.31 269.21 13.21 o 7 0 1 65.95 68.26 3.91 o 8 0 1 10.25 10.28 1.36 o -9 1 1 0.54 -0.54 1.32 o -8 1 1 221.30 216.68 12.85 o -7 1 1 0.50 0.36 1.13 o -6 1 1 2.42 2.78 1.09 o -5 1 1 2.33 4.76 1.14 o -4 1 1 5.08 10.74 1.20 o -3 1 1 10.74 5.18 1.35 o -2 1 1 1824.35 1491.26 269.92 o -1 1 1 7757.54 6860.24 640.76 o 0 1 1 2554.70 2941.05 11.42 o 2 1 1 1802.21 1959.22 27.55 o 3 1 1 437.91 472.57 10.07 o 4 1 1 17.64 22.37 1.14 o 5 1 1 1.46 0.41 1.01 o 6 1 1 86.75 88.11 3.70 o 7 1 1 54.49 50.15 5.00 o -9 2 1 84.42 86.06 5.01 o -8 2 1 433.82 422.09 28.32 o -7 2 1 645.40 653.50 31.55 o -6 2 1 255.44 233.47 8.42 o -5 2 1 13.68 19.95 1.19 o -4 2 1 230.89 200.12 8.35 o -3 2 1 22.38 24.05 1.71 o -2 2 1 1045.51 1058.53 103.52 o -1 2 1 1295.90 1398.78 78.23 o 0 2 1 3009.23 3458.20 13.93 o 1 2 1 7557.81 7716.24 16.27 o 2 2 1 332.32 351.18 9.13 o 3 2 1 1262.90 1321.41 28.47 o 4 2 1 293.58 299.36 7.13 o 5 2 1 111.54 111.50 6.90 o 6 2 1 9.49 8.09 1.24 o 7 2 1 0.60 2.30 1.36 o -9 3 1 49.28 46.63 3.53 o -8 3 1 12.88 13.86 1.56 o -7 3 1 223.64 213.58 10.95 o -6 3 1 696.70 645.20 42.88 o -5 3 1 1773.65 1660.94 93.00 o -4 3 1 2672.76 2488.85 189.23 o -3 3 1 5771.13 5257.67 469.07 o -2 3 1 448.99 444.81 25.40 o -1 3 1 381.64 419.95 13.87 o 0 3 1 748.90 886.68 5.87 o 1 3 1 3.85 7.94 1.37 o 2 3 1 174.53 175.41 3.59 o 3 3 1 401.50 399.30 14.09 o 4 3 1 428.22 422.06 16.06 o 5 3 1 259.90 251.50 14.09 o 6 3 1 43.16 45.73 1.60 o -9 4 1 16.71 18.85 1.34 o -8 4 1 52.65 45.86 2.66 o -7 4 1 3.83 4.84 1.25 o -6 4 1 130.76 133.10 7.79 o -5 4 1 569.99 568.62 40.99 o -4 4 1 288.00 273.61 23.44 o -3 4 1 3307.30 3198.39 212.97 o -2 4 1 1050.44 993.19 115.38 o -1 4 1 371.15 366.26 8.85 o 0 4 1 214.74 208.29 4.14 o 1 4 1 146.74 198.65 3.47 o 2 4 1 91.62 100.45 2.73 o 3 4 1 42.25 43.79 2.31 o 4 4 1 21.20 20.88 1.74 o 5 4 1 10.77 8.26 1.26 o -9 5 1 39.79 48.07 4.65 o -8 5 1 232.69 248.25 16.09 o -7 5 1 50.38 57.83 2.62 o -6 5 1 20.00 18.04 1.88 o -5 5 1 94.87 99.27 8.10 o -4 5 1 195.09 204.33 13.05 o -3 5 1 17.30 20.58 2.91 o -2 5 1 950.44 987.71 84.13 o -1 5 1 1892.65 2151.79 44.08 o 0 5 1 1274.47 1352.39 39.34 o 1 5 1 586.38 631.47 12.18 o 2 5 1 349.67 353.39 16.98 o 3 5 1 138.44 137.08 9.05 o 4 5 1 52.88 50.88 3.62 o 5 5 1 0.87 0.03 1.53 o -9 6 1 0.20 1.44 1.13 o -8 6 1 74.69 76.35 5.56 o -7 6 1 60.71 63.39 4.06 o -6 6 1 27.93 25.85 1.48 o -5 6 1 782.37 728.82 42.34 o -4 6 1 308.76 281.04 14.08 o -3 6 1 9.86 18.92 2.41 o -2 6 1 175.87 172.62 14.89 o -1 6 1 109.57 115.74 2.05 o 0 6 1 2.34 4.85 1.42 o 1 6 1 13.66 17.15 1.70 o 2 6 1 40.86 41.54 1.53 o 3 6 1 96.71 90.70 4.56 o 4 6 1 21.62 20.27 2.19 o -9 7 1 29.35 32.89 1.61 o -8 7 1 5.15 5.48 1.30 o -7 7 1 128.00 121.55 3.70 o -6 7 1 683.30 665.17 27.14 o -5 7 1 239.11 242.78 14.45 o -4 7 1 237.48 233.86 16.87 o -3 7 1 516.45 505.65 25.09 o -2 7 1 455.87 463.43 19.23 o -1 7 1 61.41 61.40 3.33 o 0 7 1 12.82 15.06 2.21 o 1 7 1 99.02 95.50 3.84 o 2 7 1 16.13 17.59 1.64 o 3 7 1 0.30 1.19 1.27 o -9 8 1 252.38 272.23 16.84 o -8 8 1 82.44 85.51 3.53 o -7 8 1 126.94 129.25 6.66 o -6 8 1 128.25 123.19 5.40 o -5 8 1 274.45 248.79 18.98 o -4 8 1 22.99 23.12 1.34 o -3 8 1 5.70 6.53 1.31 o -2 8 1 24.15 25.93 1.48 o -1 8 1 30.22 33.36 4.42 o 0 8 1 332.17 340.83 24.78 o 1 8 1 148.05 142.40 11.15 o 2 8 1 26.20 26.59 1.61 o -9 9 1 19.99 16.88 1.42 o -8 9 1 128.93 126.97 4.97 o -7 9 1 215.41 197.53 13.82 o -6 9 1 222.79 215.71 20.59 o -5 9 1 278.85 262.65 23.01 o -4 9 1 301.69 274.72 18.12 o -3 9 1 132.94 128.43 8.30 o -2 9 1 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