#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:19:25 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181002 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/82/2208245.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_2208245_Fobs loop_ _publ_author_name 'Liu, Bin' 'Wang, Zhi-Jun' 'Huang, Shu-Ping' 'Yang, Bin-Sheng' _publ_section_title ; Bis(ethylenediamine-\k^2^N,N')(2-oxido-5-sulfonatobenzoato-\k^2^O^1^,O^2^)chromium(III) dihydrate ; _journal_coeditor_code BD6025 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m608 _journal_page_last m610 _journal_volume 62 _journal_year 2006 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 105.081 _cell_angle_gamma 90.000 _cell_length_a 11.9954 _cell_length_b 10.1378 _cell_length_c 14.9330 _exptl_crystal_F_000 884.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file bd6025Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ab5152p in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 270.59 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 3.04 22.72 4.21 o 2 0 0 14008.07 14771.97 153.56 o 3 0 0 53400.17 55367.29 752.35 o 4 0 0 967.03 1240.08 37.95 o 5 0 0 1489.61 1276.65 54.90 o 6 0 0 2.75 44.96 15.76 o 7 0 0 5447.22 5583.75 139.73 o 8 0 0 1783.32 1551.36 78.56 o 9 0 0 3765.43 3204.04 120.66 o 10 0 0 228.71 258.98 48.57 o 11 0 0 349.07 352.41 55.06 o 12 0 0 2.54 47.90 24.05 o 13 0 0 82.46 226.23 58.05 o 1 1 0 311.98 258.99 8.37 o 2 1 0 145.66 153.57 8.16 o 3 1 0 256.40 285.75 11.60 o 4 1 0 4.38 20.76 7.60 o 5 1 0 200.38 221.11 12.69 o 6 1 0 515.17 641.18 22.58 o 7 1 0 1423.38 1332.66 47.60 o 8 1 0 2.86 34.14 18.15 o 9 1 0 8.99 38.36 16.67 o 10 1 0 182.14 196.36 28.94 o 11 1 0 25.97 73.92 22.28 o 12 1 0 14.95 93.03 25.44 o 13 1 0 92.45 146.90 27.93 o 0 2 0 73217.80 73620.70 605.01 o 1 2 0 752.95 690.47 17.96 o 2 2 0 8811.49 9127.56 136.36 o 3 2 0 2606.47 2655.77 41.62 o 4 2 0 243.25 225.98 13.20 o 5 2 0 199.52 208.98 13.18 o 6 2 0 7.78 30.98 7.56 o 7 2 0 3193.07 3069.30 87.00 o 8 2 0 702.09 650.43 44.35 o 9 2 0 692.50 614.97 49.44 o 10 2 0 84.51 130.05 25.42 o 11 2 0 195.95 242.09 36.31 o 12 2 0 403.36 470.00 52.69 o 13 2 0 74.41 154.69 38.44 o 1 3 0 1278.26 1274.85 28.02 o 2 3 0 14.97 35.65 6.99 o 3 3 0 191.07 187.48 19.28 o 4 3 0 552.38 551.88 21.82 o 5 3 0 403.53 402.52 19.99 o 6 3 0 33.62 58.55 9.69 o 7 3 0 3725.94 3637.22 97.36 o 8 3 0 5.18 27.70 23.11 o 9 3 0 1418.75 1249.70 64.51 o 10 3 0 534.60 514.79 51.12 o 11 3 0 1.16 76.64 24.21 o 12 3 0 752.64 768.82 62.69 o 13 3 0 246.81 247.09 39.07 o 0 4 0 8320.70 9622.12 113.11 o 1 4 0 125.79 208.97 13.73 o 2 4 0 922.86 817.34 26.14 o 3 4 0 1906.62 1988.90 43.55 o 4 4 0 4496.29 4498.53 70.79 o 5 4 0 790.48 731.34 28.79 o 6 4 0 2012.90 1877.80 59.52 o 7 4 0 86.06 122.43 24.18 o 8 4 0 164.31 208.80 32.50 o 9 4 0 51.40 103.54 23.76 o 10 4 0 62.34 130.14 26.19 o 11 4 0 169.11 254.53 37.06 o 12 4 0 947.50 985.20 64.86 o 1 5 0 371.59 432.52 19.89 o 2 5 0 3.25 20.48 6.23 o 3 5 0 586.43 581.72 25.09 o 4 5 0 16.32 46.04 13.66 o 5 5 0 1366.84 1340.91 42.11 o 6 5 0 719.98 711.46 31.41 o 7 5 0 2893.96 2767.94 74.93 o 8 5 0 284.57 321.73 39.45 o 9 5 0 2229.26 2056.74 84.92 o 10 5 0 1263.08 1101.08 64.20 o 11 5 0 314.08 318.95 43.15 o 12 5 0 1874.67 1687.49 86.52 o 0 6 0 266.72 415.99 29.02 o 1 6 0 27.33 75.05 10.50 o 2 6 0 742.09 736.37 28.99 o 3 6 0 2.02 30.19 8.85 o 4 6 0 4374.99 4258.16 78.79 o 5 6 0 86.08 122.26 17.11 o 6 6 0 1900.11 1937.44 56.06 o 7 6 0 28.41 86.88 15.33 o 8 6 0 15.81 52.86 16.04 o 9 6 0 600.58 677.53 52.68 o 10 6 0 442.67 522.51 52.64 o 11 6 0 245.77 362.16 61.67 o 1 7 0 142.13 135.36 20.89 o 2 7 0 159.54 186.55 19.25 o 3 7 0 3074.76 2847.08 64.94 o 4 7 0 25.26 77.39 13.34 o 5 7 0 926.04 885.56 38.45 o 6 7 0 383.51 442.07 29.50 o 7 7 0 2143.51 2020.08 80.75 o 8 7 0 1.22 67.30 30.51 o 9 7 0 207.99 247.75 48.31 o 10 7 0 1167.49 1087.92 83.17 o 11 7 0 258.26 373.86 60.45 o 0 8 0 43.03 45.00 19.72 o 1 8 0 126.13 108.35 19.71 o 2 8 0 601.38 616.92 48.21 o 3 8 0 37.71 79.13 27.16 o 4 8 0 854.54 790.83 52.99 o 5 8 0 96.54 138.99 21.83 o 6 8 0 717.36 705.14 41.24 o 7 8 0 177.90 250.48 34.09 o 8 8 0 537.46 638.73 63.53 o 9 8 0 436.35 541.96 70.25 o 10 8 0 440.77 498.95 69.58 o 1 9 0 743.31 668.58 70.43 o 2 9 0 58.99 78.94 40.19 o 3 9 0 1126.05 1034.06 60.63 o 4 9 0 44.55 103.87 24.19 o 5 9 0 278.89 334.80 44.83 o 6 9 0 548.45 576.90 51.48 o 7 9 0 706.82 732.26 59.53 o 8 9 0 530.59 593.85 110.14 o 9 9 0 146.40 165.95 64.74 o 0 10 0 121.70 136.18 64.74 o 1 10 0 37.90 75.18 68.09 o 2 10 0 0.16 35.87 62.51 o 3 10 0 478.89 455.58 70.46 o 4 10 0 66.68 57.78 29.45 o 5 10 0 179.89 246.34 51.25 o 6 10 0 169.06 226.30 45.22 o 1 11 0 858.78 743.06 82.24 o 2 11 0 2.96 60.58 34.60 o 3 11 0 133.89 173.17 46.60 o 4 11 0 72.95 111.84 33.51 o 5 11 0 183.02 216.18 54.11 o 0 12 0 112.23 93.77 64.74 o 1 12 0 3.67 72.66 33.39 o -13 1 1 243.24 340.16 55.23 o -12 1 1 487.93 527.68 50.05 o -11 1 1 399.31 436.84 40.66 o -10 1 1 7215.12 6982.10 154.22 o -9 1 1 1201.51 1168.23 50.86 o -8 1 1 11807.34 11626.64 179.96 o -7 1 1 5937.11 5615.58 97.55 o -6 1 1 238.15 436.86 25.87 o -5 1 1 16397.80 17102.60 171.00 o -4 1 1 2686.60 2908.63 34.69 o -3 1 1 74.84 95.15 9.13 o -2 1 1 373.04 276.94 9.37 o -1 1 1 5836.36 6071.12 104.18 o 0 1 1 7945.04 8374.66 199.90 o 1 1 1 494.48 435.23 12.23 o 2 1 1 575.61 633.49 20.57 o 3 1 1 3084.21 3016.36 49.21 o 4 1 1 1632.75 1543.01 37.22 o 5 1 1 8305.17 7766.45 96.34 o 6 1 1 79.10 140.62 24.20 o 7 1 1 3141.94 2572.31 135.17 o 8 1 1 274.72 348.45 39.71 o 9 1 1 2766.72 2614.88 92.19 o 10 1 1 23.31 42.79 22.89 o 11 1 1 2653.30 2426.37 113.22 o 12 1 1 1059.34 1053.03 80.25 o 13 1 1 355.41 421.50 61.85 o -13 2 1 0.27 81.96 36.28 o -12 2 1 16.14 128.83 25.75 o -11 2 1 275.14 256.58 37.63 o -10 2 1 27.01 63.10 17.34 o -9 2 1 28.67 56.07 17.40 o -8 2 1 80.81 131.20 20.98 o -7 2 1 354.96 383.89 29.65 o -6 2 1 653.70 671.20 19.76 o -5 2 1 345.65 353.55 14.51 o -4 2 1 1284.61 1363.65 26.75 o -3 2 1 2878.48 3131.31 38.79 o -2 2 1 2892.29 3058.50 40.97 o -1 2 1 466.73 474.27 16.73 o 0 2 1 7764.90 7979.48 65.31 o 1 2 1 4657.09 4808.59 50.88 o 2 2 1 3235.47 3336.09 51.57 o 3 2 1 4549.78 4417.31 57.51 o 4 2 1 515.82 597.50 25.94 o 5 2 1 7715.72 7878.66 103.80 o 6 2 1 361.66 376.13 25.86 o 7 2 1 350.36 410.99 36.44 o 8 2 1 249.72 209.32 32.99 o 9 2 1 308.41 301.14 41.75 o 10 2 1 63.26 75.39 23.07 o 11 2 1 216.96 212.10 38.63 o 12 2 1 316.00 350.19 47.14 o 13 2 1 6.97 117.10 30.62 o -13 3 1 2.92 110.98 24.34 o -12 3 1 1469.41 1284.54 72.67 o -11 3 1 213.78 258.86 37.44 o -10 3 1 452.56 558.98 48.24 o -9 3 1 974.52 904.52 54.21 o -8 3 1 171.30 211.19 30.76 o -7 3 1 1042.77 895.95 46.80 o -6 3 1 226.61 230.47 21.87 o -5 3 1 562.56 534.82 22.01 o -4 3 1 775.09 813.74 26.14 o -3 3 1 1278.78 1207.43 46.21 o -2 3 1 3021.23 3314.11 48.09 o -1 3 1 7.41 25.29 5.53 o 0 3 1 19.12 31.17 8.56 o 1 3 1 46.22 64.67 8.41 o 2 3 1 627.00 560.94 20.36 o 3 3 1 1984.93 1768.59 38.40 o 4 3 1 676.61 643.03 24.53 o 5 3 1 6719.46 6510.38 113.40 o 6 3 1 704.03 756.82 33.75 o 7 3 1 3224.51 3098.26 91.21 o 8 3 1 142.88 163.55 29.27 o 9 3 1 1450.64 1330.89 66.86 o 10 3 1 1492.30 1326.79 70.12 o 11 3 1 1394.63 1251.88 72.92 o 12 3 1 272.92 252.25 42.44 o 13 3 1 16.79 90.31 32.51 o -13 4 1 17.55 109.01 38.50 o -12 4 1 29.98 72.56 30.96 o -11 4 1 115.70 173.45 34.92 o -10 4 1 46.89 88.69 27.16 o -9 4 1 274.34 276.44 37.57 o -8 4 1 580.27 583.49 45.42 o -7 4 1 1083.86 990.55 50.46 o -6 4 1 22.55 49.11 13.33 o -5 4 1 5944.22 5900.39 83.95 o -4 4 1 1113.57 1198.44 34.87 o -3 4 1 102.76 92.76 11.28 o -2 4 1 2726.73 2605.09 46.98 o -1 4 1 1875.78 1777.12 27.50 o 0 4 1 184.46 354.26 14.73 o 1 4 1 1647.04 1968.54 38.91 o 2 4 1 6275.77 6587.15 79.87 o 3 4 1 1372.66 1331.39 36.31 o 4 4 1 5943.70 6123.33 85.15 o 5 4 1 1154.28 1160.26 37.08 o 6 4 1 615.17 664.77 28.86 o 7 4 1 1343.29 1300.10 60.99 o 8 4 1 16.11 80.29 21.70 o 9 4 1 685.76 692.09 50.60 o 10 4 1 1.22 59.92 19.48 o 11 4 1 180.07 193.41 32.78 o 12 4 1 55.55 112.52 25.93 o -12 5 1 482.76 434.96 68.21 o -11 5 1 0.59 58.54 21.21 o -10 5 1 51.90 149.80 29.34 o -9 5 1 3.06 76.29 23.59 o -8 5 1 78.75 99.65 21.56 o -7 5 1 386.22 471.01 30.76 o -6 5 1 1416.52 1367.29 43.23 o -5 5 1 760.65 792.14 31.61 o -4 5 1 8698.25 8989.21 109.65 o -3 5 1 862.15 803.56 29.20 o -2 5 1 3392.92 3296.22 58.21 o -1 5 1 1477.39 1350.90 26.67 o 0 5 1 426.59 500.18 21.10 o 1 5 1 2497.99 2249.60 45.71 o 2 5 1 3.45 28.34 6.19 o 3 5 1 3016.48 2735.58 56.59 o 4 5 1 36.08 70.15 11.99 o 5 5 1 2907.14 2825.36 62.99 o 6 5 1 454.93 558.16 29.05 o 7 5 1 2402.68 2397.87 85.16 o 8 5 1 23.35 46.70 16.80 o 9 5 1 76.73 133.50 27.84 o 10 5 1 631.93 721.07 54.21 o 11 5 1 53.71 115.79 27.02 o 12 5 1 49.60 131.97 34.49 o -12 6 1 101.75 148.03 91.16 o -11 6 1 380.62 368.89 63.22 o -10 6 1 402.21 389.52 61.67 o -9 6 1 43.98 113.10 29.56 o -8 6 1 85.60 115.37 22.76 o -7 6 1 2160.32 2056.09 65.73 o -6 6 1 25.99 77.76 15.87 o -5 6 1 3292.20 3119.19 68.35 o -4 6 1 3490.68 3360.10 68.76 o -3 6 1 3476.09 3190.07 64.25 o -2 6 1 280.29 276.34 18.65 o -1 6 1 511.81 494.32 27.76 o 0 6 1 831.82 753.52 22.58 o 1 6 1 1277.07 1262.61 36.53 o 2 6 1 8701.63 8714.18 108.02 o 3 6 1 30.09 61.14 10.99 o 4 6 1 3863.68 3848.97 75.81 o 5 6 1 543.65 596.95 30.02 o 6 6 1 12.60 89.67 16.75 o 7 6 1 359.52 464.67 35.00 o 8 6 1 57.92 89.87 21.56 o 9 6 1 65.62 114.05 27.23 o 10 6 1 75.92 138.62 26.45 o 11 6 1 0.16 85.26 36.73 o -11 7 1 264.38 317.21 55.04 o -10 7 1 12.92 69.20 27.07 o -9 7 1 49.03 71.49 45.77 o -8 7 1 176.10 172.17 37.82 o -7 7 1 715.93 787.52 48.72 o -6 7 1 2055.81 1930.84 66.77 o -5 7 1 289.41 356.62 47.63 o -4 7 1 2449.24 2268.35 68.55 o -3 7 1 579.36 505.90 27.22 o -2 7 1 866.14 825.47 36.70 o -1 7 1 3797.30 3326.18 105.00 o 0 7 1 284.44 317.56 36.10 o 1 7 1 798.49 705.60 36.03 o 2 7 1 452.36 508.55 32.71 o 3 7 1 1067.22 943.29 37.24 o 4 7 1 462.78 455.28 30.23 o 5 7 1 831.08 795.27 59.17 o 6 7 1 688.02 671.83 34.35 o 7 7 1 432.01 542.57 36.52 o 8 7 1 0.17 75.49 17.41 o 9 7 1 98.13 171.80 36.02 o 10 7 1 158.96 297.93 50.43 o -10 8 1 215.39 258.67 48.93 o -9 8 1 173.77 233.04 46.69 o -8 8 1 627.09 786.84 71.82 o -7 8 1 1776.17 1705.44 77.27 o -6 8 1 143.42 260.02 30.75 o -5 8 1 77.84 137.96 22.32 o -4 8 1 720.60 689.53 48.85 o -3 8 1 2262.39 1982.73 82.42 o -2 8 1 1500.41 1196.85 97.49 o -1 8 1 429.51 481.91 43.06 o 0 8 1 5088.91 4565.62 124.38 o 1 8 1 76.09 131.38 20.76 o 2 8 1 2443.69 2371.84 72.17 o 3 8 1 231.51 331.38 33.03 o 4 8 1 319.89 416.59 33.89 o 5 8 1 7.54 57.44 36.84 o 6 8 1 98.95 175.46 24.36 o 7 8 1 34.34 98.28 19.68 o 8 8 1 102.67 161.68 35.39 o 9 8 1 190.14 315.04 74.04 o 10 8 1 111.93 235.00 45.39 o -9 9 1 13.68 109.69 46.51 o -8 9 1 135.48 269.39 69.95 o -7 9 1 9.56 107.90 26.05 o -6 9 1 372.15 371.56 46.36 o -5 9 1 1.53 22.27 16.56 o -4 9 1 538.84 525.95 52.38 o -3 9 1 135.74 164.88 31.66 o -2 9 1 514.25 441.86 43.53 o -1 9 1 948.90 789.45 53.19 o 0 9 1 15.16 94.64 28.62 o 1 9 1 959.71 777.42 72.28 o 2 9 1 3.04 30.37 47.63 o 3 9 1 16.28 61.55 27.91 o 4 9 1 499.33 560.30 71.03 o 5 9 1 29.06 104.22 31.45 o 6 9 1 75.30 139.15 25.56 o 7 9 1 65.83 113.86 37.95 o 8 9 1 64.10 112.37 51.35 o -7 10 1 173.73 158.51 67.72 o -6 10 1 52.10 78.27 27.53 o -5 10 1 49.00 78.11 22.33 o -4 10 1 10.92 46.10 27.16 o -3 10 1 18.35 36.39 50.98 o -2 10 1 791.29 770.92 79.89 o -1 10 1 214.51 323.80 61.79 o 0 10 1 2468.23 1989.41 126.14 o 1 10 1 8.37 41.51 25.57 o 2 10 1 239.74 326.93 62.20 o 3 10 1 48.33 68.63 31.98 o 4 10 1 24.57 52.47 45.02 o 5 10 1 105.12 140.91 36.82 o 6 10 1 138.76 287.23 51.56 o -5 11 1 53.10 76.88 56.18 o -4 11 1 153.68 223.01 52.06 o -3 11 1 178.54 211.04 52.56 o -2 11 1 205.51 292.11 90.42 o -1 11 1 259.45 273.34 61.83 o 0 11 1 16.44 -1.25 27.32 o 1 11 1 254.51 263.69 85.58 o 2 11 1 133.86 177.16 51.21 o 3 11 1 10.01 71.97 29.87 o 4 11 1 189.27 258.73 53.61 o 5 11 1 8.51 58.79 26.01 o -1 12 1 66.58 144.17 74.79 o 0 12 1 294.43 342.51 76.16 o -14 0 2 65.78 210.71 40.43 o -13 0 2 484.93 497.68 97.86 o -12 0 2 7.52 89.69 28.88 o -11 0 2 604.90 511.29 60.61 o -10 0 2 1896.20 1621.30 88.11 o -9 0 2 4785.10 4366.04 200.93 o -8 0 2 85.82 134.26 29.20 o -7 0 2 6135.11 6277.31 144.81 o -6 0 2 6250.98 6729.15 140.65 o -5 0 2 792.59 499.73 33.57 o -4 0 2 4037.07 4233.03 89.10 o -3 0 2 26921.76 28458.10 267.58 o -2 0 2 8907.98 9737.57 113.92 o -1 0 2 13483.52 15108.88 211.34 o 0 0 2 47703.93 43421.56 514.97 o 2 0 2 7091.89 7049.52 160.00 o 3 0 2 8157.19 8532.65 198.69 o 4 0 2 1328.73 1243.51 44.65 o 5 0 2 54.99 81.11 14.88 o 6 0 2 1812.64 1708.61 58.05 o 7 0 2 805.86 811.14 81.11 o 8 0 2 463.72 383.25 74.42 o 9 0 2 134.80 207.62 62.51 o 10 0 2 101.62 157.76 52.84 o 11 0 2 96.14 146.60 49.12 o 12 0 2 1210.50 1221.93 125.02 o 13 0 2 174.27 285.02 65.49 o -14 1 2 7.10 135.75 29.09 o -13 1 2 80.78 161.49 30.18 o -12 1 2 12.00 54.44 24.38 o -11 1 2 21.93 56.39 15.64 o -10 1 2 429.47 504.30 40.95 o -9 1 2 366.67 340.52 33.21 o -8 1 2 1129.65 1027.83 59.72 o -7 1 2 187.01 230.49 23.41 o -6 1 2 1866.13 1962.19 51.19 o -5 1 2 3631.04 3920.27 50.52 o -4 1 2 1075.46 1097.64 20.83 o -3 1 2 168.65 220.57 14.18 o -2 1 2 867.15 825.45 17.43 o -1 1 2 2.13 6.48 5.36 o 0 1 2 957.93 1062.89 24.10 o 1 1 2 3793.18 3834.22 57.34 o 2 1 2 1162.50 1191.49 35.60 o 3 1 2 613.11 543.86 22.18 o 4 1 2 621.01 822.17 28.78 o 5 1 2 0.11 26.00 6.90 o 6 1 2 351.11 462.89 25.15 o 7 1 2 134.55 123.88 24.76 o 8 1 2 634.08 655.60 46.06 o 9 1 2 51.76 52.17 26.37 o 10 1 2 30.10 77.22 27.00 o 11 1 2 0.12 57.34 24.19 o 12 1 2 408.30 480.31 65.50 o 13 1 2 1.27 131.84 26.70 o -13 2 2 2.38 97.99 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