#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2203060.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_2203060_Fobs loop_ _publ_author_name 'Shiu, Kom-Bei' 'Yen, Chia-Hung' 'Liao, Fen-Ling' 'Wang, Sue-Lein' _publ_section_title ; cis-Diaquabis(ethylenediamine)nickel(II) benzene-1,4-dicarboxylate monohydrate ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m121 _journal_page_last m122 _journal_volume 60 _journal_year 2004 _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 122.191 _cell_angle_gamma 90.000 _cell_length_a 12.4890 _cell_length_b 20.4936 _cell_length_c 8.4365 _exptl_crystal_F_000 840.00 _reflns_d_resolution_high 0.7494 _[local]_cod_data_source_file cv6254Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ja18m in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 246.59 _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 2 0 0 11526.14 11254.93 218.64 o 4 0 0 8052.39 8322.65 114.43 o 6 0 0 5861.58 6283.89 114.13 o 8 0 0 2047.98 2083.13 40.46 o 10 0 0 331.06 352.05 12.87 o 12 0 0 219.92 237.42 22.85 o 14 0 0 78.09 81.10 14.16 o 1 1 0 7908.77 7275.89 229.37 o 3 1 0 1269.23 1309.03 14.92 o 5 1 0 1168.72 1188.07 17.23 o 7 1 0 7988.72 7985.99 190.61 o 9 1 0 2368.09 2463.65 35.68 o 11 1 0 99.85 112.87 6.85 o 13 1 0 187.68 197.49 11.98 o 0 2 0 14882.66 10391.40 84.70 o 2 2 0 241.60 241.51 3.63 o 4 2 0 887.92 939.11 12.25 o 6 2 0 3.77 2.47 1.49 o 8 2 0 688.58 681.37 10.83 o 10 2 0 5.13 4.27 3.84 o 12 2 0 55.33 57.56 5.57 o 14 2 0 1.05 -0.60 6.65 o 1 3 0 823.47 804.45 20.99 o 3 3 0 250.59 211.21 3.43 o 5 3 0 12.21 13.16 2.15 o 7 3 0 3.73 -0.14 2.46 o 9 3 0 192.24 176.56 6.54 o 11 3 0 3.96 9.52 4.15 o 13 3 0 34.64 32.07 6.19 o 0 4 0 39907.39 27590.57 174.65 o 2 4 0 5033.25 5227.43 159.22 o 4 4 0 3013.63 2906.08 56.50 o 6 4 0 3972.42 4108.09 104.52 o 8 4 0 19.57 16.14 3.34 o 10 4 0 1062.08 1109.70 38.50 o 12 4 0 323.96 334.12 19.68 o 1 5 0 7727.39 7368.27 322.30 o 3 5 0 53945.86 54408.96 1098.45 o 5 5 0 9869.32 11023.52 202.76 o 7 5 0 1890.77 1959.47 76.26 o 9 5 0 1334.15 1418.55 43.03 o 11 5 0 190.33 206.48 7.80 o 13 5 0 149.33 132.42 9.13 o 0 6 0 2201.55 1729.90 21.95 o 2 6 0 14819.03 15498.16 280.66 o 4 6 0 11649.83 12481.58 267.03 o 6 6 0 1475.66 1483.60 31.65 o 8 6 0 720.34 727.87 39.80 o 10 6 0 1087.86 1058.57 24.84 o 12 6 0 1002.12 1079.61 71.03 o 1 7 0 117.06 107.61 4.15 o 3 7 0 7196.48 7648.21 43.94 o 5 7 0 3107.54 3538.30 67.32 o 7 7 0 62.22 50.68 4.16 o 9 7 0 22.87 30.31 4.05 o 11 7 0 31.05 33.94 4.68 o 13 7 0 5.29 6.04 5.41 o 0 8 0 18.84 16.79 4.31 o 2 8 0 136.35 176.93 6.27 o 4 8 0 189.77 169.95 4.84 o 6 8 0 320.77 297.90 11.60 o 8 8 0 0.63 1.71 3.10 o 10 8 0 19.28 12.26 3.94 o 12 8 0 6.90 4.93 5.70 o 1 9 0 1247.30 1093.68 29.14 o 3 9 0 8719.93 9511.69 210.72 o 5 9 0 1562.17 1707.87 15.30 o 7 9 0 698.81 605.59 30.35 o 9 9 0 233.90 213.44 7.35 o 11 9 0 25.04 28.61 4.69 o 13 9 0 10.06 12.50 5.88 o 0 10 0 1794.64 1496.16 23.21 o 2 10 0 14422.15 14273.09 697.24 o 4 10 0 2602.02 2340.10 20.07 o 6 10 0 3030.02 3140.96 62.15 o 8 10 0 924.28 998.00 27.81 o 10 10 0 1056.10 973.07 41.19 o 12 10 0 424.58 452.18 18.22 o 1 11 0 8584.86 8277.71 181.64 o 3 11 0 4422.95 4885.27 118.94 o 5 11 0 4960.85 5167.88 54.51 o 7 11 0 1806.58 1833.08 29.21 o 9 11 0 521.21 523.52 27.75 o 11 11 0 20.61 19.22 5.80 o 0 12 0 3704.57 3480.73 62.58 o 2 12 0 1106.44 1022.50 17.11 o 4 12 0 84.15 93.80 5.22 o 6 12 0 958.21 917.79 41.41 o 8 12 0 68.68 70.24 6.02 o 10 12 0 429.53 418.67 22.44 o 12 12 0 66.03 69.08 7.75 o 1 13 0 93.57 85.29 4.77 o 3 13 0 49.04 41.41 4.84 o 5 13 0 8.83 3.70 3.67 o 7 13 0 1.27 3.38 4.37 o 9 13 0 49.44 50.66 5.93 o 11 13 0 10.58 8.59 6.58 o 0 14 0 1716.35 1584.41 187.31 o 2 14 0 428.80 399.96 18.69 o 4 14 0 607.45 525.65 15.64 o 6 14 0 210.10 220.02 8.36 o 8 14 0 252.06 240.67 14.84 o 10 14 0 9.83 14.13 5.10 o 12 14 0 30.54 36.97 8.65 o 1 15 0 3662.20 3519.58 62.45 o 3 15 0 617.19 645.00 15.94 o 5 15 0 1424.14 1384.42 32.33 o 7 15 0 1533.28 1513.67 20.81 o 9 15 0 398.93 396.92 12.18 o 11 15 0 87.41 83.44 18.97 o 0 16 0 11206.27 11339.29 284.80 o 2 16 0 2314.40 2227.15 27.37 o 4 16 0 1077.75 1107.21 26.00 o 6 16 0 912.53 899.28 15.77 o 8 16 0 339.86 333.29 11.28 o 10 16 0 149.59 175.10 11.68 o 1 17 0 49.38 49.33 4.22 o 3 17 0 404.64 399.48 12.70 o 5 17 0 82.01 74.60 6.80 o 7 17 0 581.04 578.88 18.55 o 9 17 0 278.83 240.42 12.66 o 11 17 0 44.72 43.07 12.88 o 0 18 0 145.95 147.46 10.35 o 2 18 0 144.13 134.36 6.43 o 4 18 0 25.72 27.28 4.78 o 6 18 0 14.98 8.57 5.43 o 8 18 0 0.13 -6.26 7.06 o 10 18 0 0.36 6.20 11.33 o 1 19 0 288.16 251.94 8.53 o 3 19 0 56.20 52.66 7.21 o 5 19 0 93.71 81.83 7.92 o 7 19 0 10.10 13.42 6.53 o 9 19 0 25.81 29.11 7.80 o 0 20 0 1075.90 1083.67 31.83 o 2 20 0 784.75 736.19 19.06 o 4 20 0 906.43 849.11 28.40 o 6 20 0 147.45 161.13 10.92 o 8 20 0 81.44 73.15 9.37 o 1 21 0 215.81 223.66 11.50 o 3 21 0 1554.54 1557.59 28.41 o 5 21 0 501.08 495.11 20.11 o 7 21 0 184.47 178.98 11.55 o 9 21 0 149.38 151.14 17.91 o 0 22 0 84.54 79.87 11.32 o 2 22 0 185.30 187.29 11.34 o 4 22 0 351.13 342.41 14.55 o 6 22 0 66.67 58.88 8.35 o 8 22 0 22.37 27.32 8.01 o 1 23 0 2.31 5.33 6.50 o 3 23 0 84.91 87.68 9.12 o 5 23 0 66.92 59.39 8.64 o 7 23 0 6.11 3.66 7.03 o 0 24 0 5.31 33.80 10.49 o 2 24 0 55.63 44.10 7.43 o 4 24 0 8.39 11.75 6.74 o 6 24 0 11.36 12.19 7.09 o 1 25 0 163.65 184.14 11.85 o 3 25 0 190.28 176.92 11.91 o 5 25 0 75.47 81.75 9.64 o 0 26 0 256.90 262.64 19.92 o 2 26 0 150.03 169.25 23.98 o 4 26 0 60.70 78.97 10.03 o 1 27 0 178.71 205.67 13.36 o -13 1 1 14.99 18.18 6.72 o -11 1 1 235.18 232.88 7.65 o -9 1 1 1330.64 1421.79 15.32 o -7 1 1 1406.58 1512.59 19.47 o -5 1 1 2419.03 2760.66 47.07 o -3 1 1 11979.69 12932.51 278.53 o -1 1 1 8971.32 9107.79 174.75 o 1 1 1 19730.01 20322.74 346.64 o 3 1 1 214.62 178.57 4.07 o 5 1 1 11053.48 11573.19 71.99 o 7 1 1 1642.49 1653.34 19.80 o 9 1 1 208.67 200.84 7.35 o 11 1 1 345.79 349.35 10.38 o 13 1 1 179.21 183.41 12.01 o -14 2 1 313.48 308.12 16.07 o -12 2 1 8.61 12.36 3.99 o -10 2 1 209.74 227.66 15.21 o -8 2 1 2707.56 2643.16 43.05 o -6 2 1 1875.54 1834.81 19.70 o -4 2 1 554.46 602.31 10.38 o -2 2 1 48480.49 42522.79 3257.44 o 0 2 1 16664.04 16714.66 199.03 o 2 2 1 9442.31 10283.02 95.84 o 4 2 1 4152.80 4026.78 31.08 o 6 2 1 1823.37 1822.97 31.51 o 8 2 1 1464.47 1385.15 28.63 o 10 2 1 746.97 775.73 17.86 o 12 2 1 127.86 134.19 7.62 o -13 3 1 73.68 82.90 9.44 o -11 3 1 759.00 761.76 30.67 o -9 3 1 1635.63 1647.17 24.90 o -7 3 1 1932.08 1948.01 41.73 o -5 3 1 2790.49 2584.60 54.32 o -3 3 1 1932.12 2321.46 32.82 o -1 3 1 927.86 983.40 22.75 o 1 3 1 13184.92 14157.97 110.09 o 3 3 1 2605.97 2706.12 54.40 o 5 3 1 11306.50 11807.26 218.74 o 7 3 1 3631.54 3852.73 102.33 o 9 3 1 630.29 612.72 21.48 o 11 3 1 595.72 606.67 22.45 o 13 3 1 357.16 389.11 12.18 o -14 4 1 119.98 104.84 10.60 o -12 4 1 212.72 223.19 20.53 o -10 4 1 393.77 378.98 11.94 o -8 4 1 103.94 84.17 4.36 o -6 4 1 2079.02 2011.49 38.40 o -4 4 1 2857.42 3143.80 26.99 o -2 4 1 45033.61 40437.25 2304.82 o 0 4 1 14.19 13.00 1.64 o 2 4 1 12097.32 12646.80 172.76 o 4 4 1 1046.52 1076.72 22.51 o 6 4 1 2880.48 3059.57 69.44 o 8 4 1 1023.98 1036.64 41.91 o 10 4 1 763.93 793.97 28.59 o 12 4 1 42.01 48.39 6.74 o -13 5 1 8.44 6.94 5.04 o -11 5 1 60.66 56.23 4.76 o -9 5 1 63.64 58.92 4.25 o -7 5 1 63.53 60.77 3.15 o -5 5 1 549.92 575.27 11.11 o -3 5 1 10752.83 11452.27 265.04 o -1 5 1 3.72 13.40 1.97 o 1 5 1 370.47 424.91 7.20 o 3 5 1 1330.99 1613.33 20.16 o 5 5 1 5.04 27.80 14.53 o 7 5 1 370.69 335.95 9.40 o 9 5 1 40.60 36.27 4.71 o 11 5 1 13.65 8.75 4.26 o 13 5 1 7.14 8.87 5.77 o -14 6 1 52.56 45.83 8.57 o -12 6 1 251.26 250.92 10.36 o -10 6 1 1.34 4.40 3.37 o -8 6 1 964.95 913.10 17.38 o -6 6 1 72.81 48.40 2.90 o -4 6 1 8748.91 9341.71 143.13 o -2 6 1 37.63 50.32 2.55 o 0 6 1 1921.64 2058.94 22.73 o 2 6 1 3988.53 4396.86 30.39 o 4 6 1 6432.19 6935.22 121.94 o 6 6 1 87.24 68.35 4.19 o 8 6 1 1363.57 1354.46 29.04 o 10 6 1 300.76 291.30 11.03 o 12 6 1 103.19 98.70 6.85 o -13 7 1 38.95 51.00 6.77 o -11 7 1 556.80 552.63 36.00 o -9 7 1 51.27 57.30 3.81 o -7 7 1 1079.25 1084.66 22.43 o -5 7 1 9198.76 9590.15 75.71 o -3 7 1 9590.75 9418.27 221.91 o -1 7 1 292.32 299.45 13.59 o 1 7 1 9132.08 10285.20 118.66 o 3 7 1 13455.77 15585.27 169.74 o 5 7 1 828.65 833.82 19.12 o 7 7 1 1159.22 1206.13 22.19 o 9 7 1 264.20 261.24 8.93 o 11 7 1 376.79 350.78 20.17 o -14 8 1 245.22 212.86 14.14 o -12 8 1 1319.96 1341.32 57.01 o -10 8 1 156.85 161.27 7.69 o -8 8 1 109.06 98.85 4.35 o -6 8 1 11.80 10.95 2.50 o -4 8 1 8889.53 9125.18 183.46 o -2 8 1 98.88 69.49 11.96 o 0 8 1 155.21 115.55 3.17 o 2 8 1 1696.91 1660.37 14.51 o 4 8 1 5983.00 6727.37 148.89 o 6 8 1 758.19 748.55 14.50 o 8 8 1 4178.08 4317.57 144.08 o 10 8 1 1950.32 2002.99 68.71 o 12 8 1 319.67 307.98 13.55 o -13 9 1 7.73 11.01 5.91 o -11 9 1 312.13 327.95 15.26 o -9 9 1 183.44 155.65 6.10 o -7 9 1 1360.97 1473.94 41.97 o -5 9 1 5104.93 5385.93 47.03 o -3 9 1 8667.66 8745.48 272.13 o -1 9 1 2061.66 1913.34 62.90 o 1 9 1 9231.93 9731.79 137.19 o 3 9 1 11707.59 13215.34 161.59 o 5 9 1 949.91 963.29 17.76 o 7 9 1 707.19 718.37 22.34 o 9 9 1 53.75 49.85 5.06 o 11 9 1 140.81 146.20 7.75 o -12 10 1 66.45 68.85 7.05 o -10 10 1 18.09 12.57 3.67 o -8 10 1 48.64 63.08 4.06 o -6 10 1 411.84 350.58 6.56 o -4 10 1 293.91 241.11 8.08 o -2 10 1 318.53 324.25 8.23 o 0 10 1 1610.58 1658.36 70.69 o 2 10 1 74.04 42.03 4.25 o 4 10 1 678.52 729.43 20.46 o 6 10 1 102.35 95.64 6.85 o 8 10 1 124.48 134.78 7.23 o 10 10 1 235.23 226.50 8.68 o 12 10 1 39.83 38.50 8.37 o -13 11 1 9.31 9.86 5.69 o -11 11 1 45.35 37.48 5.72 o -9 11 1 94.43 100.54 7.59 o -7 11 1 71.20 67.31 4.50 o -5 11 1 1.41 3.51 2.87 o -3 11 1 3662.76 3564.87 93.73 o -1 11 1 1930.27 1800.30 23.06 o 1 11 1 126.71 143.01 4.79 o 3 11 1 479.12 494.05 11.57 o 5 11 1 266.53 270.33 11.69 o 7 11 1 763.29 750.72 45.69 o 9 11 1 106.70 92.17 8.11 o 11 11 1 6.01 1.83 5.21 o -12 12 1 101.55 103.07 8.09 o -10 12 1 210.93 229.11 13.27 o -8 12 1 395.71 400.30 9.23 o -6 12 1 189.69 137.43 6.31 o -4 12 1 610.57 626.74 27.67 o -2 12 1 4287.42 3928.99 60.93 o 0 12 1 3932.01 3774.83 64.84 o 2 12 1 54.87 51.99 3.97 o 4 12 1 1017.39 1167.48 16.73 o 6 12 1 2163.61 2233.72 59.95 o 8 12 1 953.81 929.20 38.67 o 10 12 1 238.63 219.09 9.83 o -13 13 1 9.66 5.07 5.66 o -11 13 1 97.80 105.32 9.84 o -9 13 1 1174.82 1165.37 26.73 o -7 13 1 826.45 840.61 14.34 o -5 13 1 338.72 317.53 8.53 o -3 13 1 283.24 232.98 11.70 o -1 13 1 3989.55 3894.75 37.61 o 1 13 1 2378.37 2385.54 39.50 o 3 13 1 558.25 609.78 10.81 o 5 13 1 3088.09 3183.47 37.70 o 7 13 1 1436.17 1500.69 34.16 o 9 13 1 140.90 129.95 7.95 o 11 13 1 122.90 125.44 10.18 o -12 14 1 15.36 11.87 7.26 o -10 14 1 103.49 90.95 9.24 o -8 14 1 1206.56 1297.94 19.09 o -6 14 1 536.30 455.39 12.46 o -4 14 1 502.75 508.76 10.45 o -2 14 1 4575.23 4374.78 57.56 o 0 14 1 6709.91 6422.16 247.03 o 2 14 1 328.34 263.51 7.33 o 4 14 1 1209.80 1369.01 17.38 o 6 14 1 913.98 891.41 15.65 o 8 14 1 519.12 499.59 21.06 o 10 14 1 94.78 81.05 8.99 o -11 15 1 47.89 46.17 8.64 o -9 15 1 366.41 370.34 11.43 o -7 15 1 177.18 160.15 7.55 o -5 15 1 137.53 134.68 6.66 o -3 15 1 43.23 65.15 20.42 o -1 15 1 663.80 646.83 12.61 o 1 15 1 584.01 562.25 10.13 o 3 15 1 27.50 26.97 4.16 o 5 15 1 656.66 711.33 26.28 o 7 15 1 255.36 242.35 9.58 o 9 15 1 23.54 21.27 6.75 o -12 16 1 0.12 0.22 6.58 o -10 16 1 23.17 18.79 8.97 o -8 16 1 11.43 10.05 5.23 o -6 16 1 376.70 341.88 9.99 o -4 16 1 4.56 6.87 3.90 o -2 16 1 2.66 1.89 3.65 o 0 16 1 168.58 167.54 7.58 o 2 16 1 215.47 195.10 7.07 o 4 16 1 47.76 56.09 8.94 o 6 16 1 257.29 204.31 13.28 o 8 16 1 4.23 5.45 6.04 o 10 16 1 49.09 46.29 8.29 o -11 17 1 26.02 24.47 9.24 o -9 17 1 184.31 182.66 15.96 o -7 17 1 256.03 249.47 9.37 o -5 17 1 453.85 491.08 11.66 o -3 17 1 36.65 28.59 4.69 o -1 17 1 273.45 266.28 8.59 o 1 17 1 1025.66 969.38 19.76 o 3 17 1 646.10 617.33 16.70 o 5 17 1 813.84 805.28 36.81 o 7 17 1 153.23 135.67 15.76 o 9 17 1 165.69 164.93 12.35 o -10 18 1 26.02 30.97 9.89 o -8 18 1 117.02 119.54 7.84 o -6 18 1 661.53 675.22 14.29 o -4 18 1 538.49 500.54 11.75 o -2 18 1 1524.85 1504.26 24.45 o 0 18 1 666.48 665.38 13.29 o 2 18 1 1678.29 1575.24 56.72 o 4 18 1 537.24 538.29 16.36 o 6 18 1 146.79 148.06 10.47 o 8 18 1 149.73 143.69 10.90 o -9 19 1 120.30 104.99 14.52 o -7 19 1 185.84 153.25 8.07 o -5 19 1 675.88 700.66 20.93 o -3 19 1 119.99 132.35 6.95 o -1 19 1 18.61 30.00 4.69 o 1 19 1 810.90 805.63 29.86 o 3 19 1 1077.75 949.41 21.49 o 5 19 1 633.32 593.93 20.21 o 7 19 1 241.28 179.62 11.78 o 9 19 1 216.57 218.12 13.70 o -10 20 1 6.89 25.78 11.85 o -8 20 1 8.94 4.23 6.50 o -6 20 1 152.35 159.07 10.18 o -4 20 1 602.28 565.30 13.21 o -2 20 1 857.30 841.33 28.37 o 0 20 1 14.83 16.23 4.68 o 2 20 1 575.50 545.04 16.73 o 4 20 1 109.41 102.58 9.09 o 6 20 1 4.31 4.48 6.74 o 8 20 1 66.87 72.56 9.38 o -9 21 1 2.46 10.82 11.53 o -7 21 1 0.04 -3.60 5.54 o -5 21 1 1.55 1.97 5.85 o -3 21 1 3.95 0.09 5.95 o -1 21 1 32.15 34.42 4.92 o 1 21 1 14.86 14.86 4.90 o 3 21 1 5.17 -2.75 5.86 o 5 21 1 0.65 2.69 6.14 o 7 21 1 1.85 5.29 6.62 o -8 22 1 37.92 45.99 12.70 o -6 22 1 36.06 38.69 6.94 o -4 22 1 152.37 131.72 9.94 o -2 22 1 158.40 170.19 10.87 o 0 22 1 86.30 96.93 10.74 o 2 22 1 295.17 261.01 13.11 o 4 22 1 165.54 140.03 10.32 o 6 22 1 43.07 49.31 8.49 o -7 23 1 50.17 58.57 8.72 o -5 23 1 190.54 185.07 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