#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/43/2214383.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_2214383_Fobs loop_ _publ_author_name 'Ben Smail, Ridha' 'Chebbi, Hammouda' 'Driss, Ahmed' _publ_section_title ; Bis(ethylenediammonium) dichromate oxalate ; _journal_coeditor_code RZ2143 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1859 _journal_page_last m1860 _journal_volume 63 _journal_year 2007 _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 100.360 _cell_angle_gamma 90.000 _cell_length_a 19.5910 _cell_length_b 6.4780 _cell_length_c 12.8430 _exptl_crystal_F_000 880.00 _reflns_d_resolution_high 0.7834 _[local]_cod_data_source_file rz2143Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' bnsm19 in C 2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 258.45 _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 1764.67 1449.77 31.32 o 4 0 0 2006.04 2290.57 35.35 o 6 0 0 62169.00 53880.09 703.55 o 8 0 0 899.16 617.58 19.78 o 10 0 0 8284.99 8158.24 307.27 o 12 0 0 801.50 814.56 35.75 o 14 0 0 1310.65 1279.31 49.19 o 16 0 0 178.25 219.19 11.20 o 18 0 0 2636.60 2772.09 158.08 o 20 0 0 222.16 283.72 17.98 o 22 0 0 113.49 126.59 4.91 o 24 0 0 951.91 1132.17 44.80 o 1 1 0 16401.53 18057.18 561.54 o 3 1 0 11658.24 12046.20 714.07 o 5 1 0 2163.80 1761.15 109.82 o 7 1 0 23.54 43.83 2.56 o 9 1 0 19420.59 17775.73 963.18 o 11 1 0 1117.82 1025.40 52.08 o 13 1 0 264.19 211.96 13.06 o 15 1 0 4628.03 4368.98 195.73 o 17 1 0 1994.83 2166.95 82.31 o 19 1 0 50.85 63.84 3.49 o 21 1 0 81.84 86.58 3.59 o 23 1 0 473.00 583.48 22.94 o 0 2 0 366.51 299.05 2.55 o 2 2 0 14052.62 14599.15 380.58 o 4 2 0 5085.77 5144.25 206.64 o 6 2 0 852.99 675.70 35.17 o 8 2 0 5404.40 4862.21 239.69 o 10 2 0 1976.27 2290.21 116.16 o 12 2 0 50.22 65.64 3.76 o 14 2 0 864.68 828.51 50.66 o 16 2 0 546.87 481.52 30.33 o 18 2 0 180.34 214.26 15.71 o 20 2 0 114.36 154.06 5.18 o 22 2 0 39.38 52.58 4.47 o 1 3 0 1.41 6.67 1.86 o 3 3 0 2404.65 2494.57 71.69 o 5 3 0 191.56 152.57 10.93 o 7 3 0 161.07 175.02 19.08 o 9 3 0 297.32 304.86 38.18 o 11 3 0 190.25 179.50 30.50 o 13 3 0 2.36 2.36 2.69 o 15 3 0 125.02 83.90 20.21 o 17 3 0 139.56 166.93 22.61 o 19 3 0 67.33 63.73 4.11 o 21 3 0 188.76 165.53 30.00 o 0 4 0 21.59 41.28 3.10 o 2 4 0 6817.77 7459.93 243.70 o 4 4 0 2618.12 2752.38 107.11 o 6 4 0 1436.70 1327.27 58.13 o 8 4 0 1463.73 1370.61 107.75 o 10 4 0 203.26 175.31 18.81 o 12 4 0 112.02 118.49 13.69 o 14 4 0 102.75 79.47 9.39 o 16 4 0 1607.79 1505.25 211.12 o 18 4 0 22.40 11.62 3.63 o 20 4 0 80.75 51.01 9.47 o 1 5 0 2932.55 2932.94 12.34 o 3 5 0 601.36 590.50 16.55 o 5 5 0 195.52 183.84 12.64 o 7 5 0 5202.25 5114.66 199.74 o 9 5 0 1080.29 977.80 58.30 o 11 5 0 1718.81 1546.92 148.86 o 13 5 0 269.87 269.77 23.12 o 15 5 0 399.91 432.89 42.57 o 17 5 0 438.09 416.82 72.57 o 19 5 0 3.19 3.50 3.95 o 0 6 0 2025.88 2004.83 16.51 o 2 6 0 1748.16 1813.43 23.47 o 4 6 0 482.40 492.93 16.24 o 6 6 0 412.91 453.02 6.98 o 8 6 0 1119.19 1185.01 54.02 o 10 6 0 266.17 241.43 17.56 o 12 6 0 7.44 17.62 4.67 o 14 6 0 150.30 158.30 5.16 o 16 6 0 28.74 40.16 3.21 o 1 7 0 243.45 254.76 6.92 o 3 7 0 0.40 -0.93 3.11 o 5 7 0 10.55 11.64 3.36 o 7 7 0 281.32 305.84 6.14 o 9 7 0 415.27 434.57 22.55 o 11 7 0 162.21 146.56 5.15 o 13 7 0 81.93 101.39 6.92 o 0 8 0 83.19 92.52 6.21 o 2 8 0 80.01 88.60 5.56 o 4 8 0 1.26 2.07 5.15 o 6 8 0 204.42 218.27 6.09 o -23 1 1 1.41 0.76 3.74 o -21 1 1 5.08 1.30 3.39 o -19 1 1 224.54 197.02 18.97 o -17 1 1 243.08 202.03 25.47 o -15 1 1 274.67 244.13 28.71 o -13 1 1 2834.37 2513.52 443.94 o -11 1 1 2175.75 1774.65 173.57 o -9 1 1 674.64 517.97 56.07 o -7 1 1 343.11 360.17 44.74 o -5 1 1 742.07 825.11 100.90 o -3 1 1 27121.25 27602.13 3407.32 o -1 1 1 6376.60 6816.83 328.33 o 1 1 1 6000.27 6655.36 278.74 o 3 1 1 1012.91 1421.18 107.05 o 5 1 1 902.89 682.94 53.58 o 7 1 1 17526.96 17611.24 1066.28 o 9 1 1 2142.31 1848.27 99.39 o 11 1 1 94.64 117.53 6.41 o 13 1 1 687.17 672.85 20.80 o 15 1 1 878.41 848.76 13.97 o 17 1 1 821.40 909.73 9.44 o 19 1 1 82.22 96.42 4.12 o 21 1 1 166.73 181.16 7.86 o 23 1 1 93.95 98.83 6.11 o -24 2 1 327.08 349.47 31.27 o -22 2 1 0.19 -3.64 3.64 o -20 2 1 217.66 199.75 31.98 o -18 2 1 1999.52 1554.33 318.04 o -16 2 1 2174.83 1760.80 249.89 o -14 2 1 0.07 5.89 2.77 o -12 2 1 3527.95 3240.29 447.21 o -10 2 1 6977.30 6379.55 835.06 o -8 2 1 1441.07 1161.90 150.19 o -6 2 1 5519.06 6278.04 691.21 o -4 2 1 1332.38 1058.05 96.19 o -2 2 1 5199.79 5300.76 275.87 o 0 2 1 21175.59 21187.46 225.26 o 2 2 1 364.46 398.46 11.69 o 4 2 1 1383.84 1134.40 69.33 o 6 2 1 9129.05 7848.92 533.42 o 8 2 1 1981.28 1773.58 129.54 o 10 2 1 7.44 9.75 2.02 o 12 2 1 754.69 666.65 26.17 o 14 2 1 2249.51 2198.55 109.36 o 16 2 1 1214.70 1108.07 18.83 o 18 2 1 239.55 237.50 6.43 o 20 2 1 262.64 298.76 8.20 o 22 2 1 932.61 1011.75 15.37 o -23 3 1 54.54 49.94 5.59 o -21 3 1 184.80 111.66 7.89 o -19 3 1 1658.38 1205.80 16.72 o -17 3 1 1312.18 1024.39 14.20 o -15 3 1 252.08 223.17 6.91 o -13 3 1 471.55 368.97 7.59 o -11 3 1 5312.56 4585.15 21.26 o -9 3 1 8334.22 7104.81 89.25 o -7 3 1 1402.22 1311.14 10.00 o -5 3 1 280.63 265.46 4.75 o -3 3 1 353.60 196.88 4.06 o -1 3 1 6439.87 6546.63 71.40 o 1 3 1 4396.91 4516.96 59.83 o 3 3 1 305.75 384.26 5.25 o 5 3 1 6533.97 6781.35 77.99 o 7 3 1 3189.82 2818.80 14.63 o 9 3 1 5870.30 6308.97 23.42 o 11 3 1 300.81 345.43 6.84 o 13 3 1 4487.80 4794.92 24.34 o 15 3 1 3865.64 4194.07 25.25 o 17 3 1 82.87 74.36 6.12 o 19 3 1 168.74 210.06 8.32 o 21 3 1 339.44 352.06 10.69 o -20 4 1 279.06 241.19 9.33 o -18 4 1 115.86 104.39 6.98 o -16 4 1 321.05 278.42 8.11 o -14 4 1 4.02 5.65 4.25 o -12 4 1 1928.82 1654.12 14.71 o -10 4 1 2997.86 2583.45 16.97 o -8 4 1 4482.70 4438.81 20.90 o -6 4 1 2300.44 2155.76 14.11 o -4 4 1 1180.60 976.91 9.42 o -2 4 1 10544.13 11299.82 110.48 o 0 4 1 1541.63 1590.68 11.53 o 2 4 1 573.20 603.31 7.54 o 4 4 1 2392.44 2607.32 15.00 o 6 4 1 3140.36 3288.70 17.36 o 8 4 1 2835.75 2935.39 17.22 o 10 4 1 1329.23 1410.25 12.82 o 12 4 1 175.69 235.84 6.61 o 14 4 1 951.67 1062.61 12.90 o 16 4 1 708.88 721.26 11.81 o 18 4 1 160.01 146.62 7.35 o 20 4 1 7.17 -5.39 5.82 o -19 5 1 4.80 -0.82 5.51 o -17 5 1 322.04 285.80 8.99 o -15 5 1 151.68 118.61 6.37 o -13 5 1 12.44 4.54 4.21 o -11 5 1 1319.63 1225.44 13.38 o -9 5 1 80.91 57.48 4.81 o -7 5 1 90.51 82.46 4.87 o -5 5 1 64.52 51.77 4.30 o -3 5 1 720.88 696.97 9.16 o -1 5 1 186.62 185.01 5.45 o 1 5 1 522.51 550.88 8.29 o 3 5 1 62.06 44.28 3.89 o 5 5 1 28.43 29.73 3.17 o 7 5 1 2561.01 2638.06 17.63 o 9 5 1 890.92 931.66 11.27 o 11 5 1 75.88 80.93 5.00 o 13 5 1 122.59 162.93 6.29 o 15 5 1 112.89 157.75 6.53 o 17 5 1 2.44 12.79 4.73 o 19 5 1 2.76 8.46 5.14 o -16 6 1 4.34 11.18 5.51 o -14 6 1 20.27 22.92 3.33 o -12 6 1 1.19 5.32 4.78 o -10 6 1 83.64 94.20 5.97 o -8 6 1 4.85 2.05 4.61 o -6 6 1 191.42 196.40 6.79 o -4 6 1 215.66 225.97 7.12 o -2 6 1 120.25 127.05 5.54 o 0 6 1 0.92 2.82 4.19 o 2 6 1 608.77 658.10 10.11 o 4 6 1 308.71 330.06 7.84 o 6 6 1 17.51 12.86 2.57 o 8 6 1 19.12 15.22 2.58 o 10 6 1 10.34 7.83 4.36 o 12 6 1 162.09 168.05 6.93 o 14 6 1 3.96 10.94 4.68 o 16 6 1 34.68 9.69 5.83 o -13 7 1 151.32 161.55 8.38 o -11 7 1 278.58 256.24 8.90 o -9 7 1 3.58 7.07 5.03 o -7 7 1 464.97 477.47 10.40 o -5 7 1 209.33 193.41 7.37 o -3 7 1 154.06 146.71 6.75 o -1 7 1 220.33 236.52 7.51 o 1 7 1 37.76 48.07 4.41 o 3 7 1 0.41 1.97 4.50 o 5 7 1 12.75 9.20 4.66 o 7 7 1 267.18 250.58 7.99 o 9 7 1 0.67 2.72 4.94 o 11 7 1 0.04 5.61 4.98 o -6 8 1 220.13 244.78 8.82 o -4 8 1 226.70 199.96 8.44 o -2 8 1 87.31 95.56 6.41 o 0 8 1 157.51 158.88 7.60 o 2 8 1 23.73 22.83 3.39 o 4 8 1 24.98 28.86 3.39 o -24 0 2 218.00 239.27 8.82 o -22 0 2 39.28 59.35 5.89 o -20 0 2 638.23 669.82 11.50 o -18 0 2 2490.47 2417.18 19.58 o -16 0 2 1735.04 1607.14 15.16 o -14 0 2 8614.32 8426.64 31.79 o -12 0 2 4743.61 4123.78 20.95 o -10 0 2 10730.32 8443.10 27.92 o -8 0 2 8289.16 7456.81 23.42 o -6 0 2 26086.58 21908.98 127.67 o -4 0 2 28757.29 26246.06 113.85 o -2 0 2 15162.11 16808.21 69.01 o 0 0 2 83.28 84.10 1.49 o 2 0 2 446.05 399.55 3.56 o 4 0 2 66796.55 71082.24 223.07 o 6 0 2 9325.90 7587.82 22.39 o 8 0 2 7082.65 6633.37 23.35 o 10 0 2 2787.43 2730.39 16.55 o 12 0 2 2600.40 2567.28 17.16 o 14 0 2 12298.85 13134.48 40.85 o 16 0 2 277.19 295.89 7.56 o 18 0 2 16.20 16.61 2.65 o 20 0 2 1414.01 1683.98 18.07 o 22 0 2 420.84 479.28 11.19 o -23 1 2 465.64 571.47 21.61 o -21 1 2 599.58 634.25 38.40 o -19 1 2 1073.45 1064.64 112.62 o -17 1 2 99.24 76.73 8.64 o -15 1 2 120.42 110.74 24.56 o -13 1 2 796.17 593.88 96.92 o -11 1 2 6645.56 5200.07 445.52 o -9 1 2 2161.79 1559.73 139.07 o -7 1 2 4577.73 4489.13 441.88 o -5 1 2 14101.67 14279.48 1660.71 o -3 1 2 54818.32 56833.46 4850.99 o -1 1 2 29504.48 30410.04 1233.24 o 1 1 2 100.84 81.71 1.38 o 3 1 2 45964.50 47785.70 2404.49 o 5 1 2 3700.97 3017.12 177.95 o 7 1 2 1159.66 1020.44 48.75 o 9 1 2 1871.24 1767.12 127.26 o 11 1 2 1416.27 1175.99 24.86 o 13 1 2 2682.08 2458.73 149.43 o 15 1 2 1511.10 1690.56 63.01 o 17 1 2 12.13 12.38 2.26 o 19 1 2 211.05 223.46 5.69 o 21 1 2 872.72 1028.00 16.27 o 23 1 2 595.33 773.08 25.20 o -24 2 2 25.01 21.16 5.91 o -22 2 2 20.58 33.11 4.11 o -20 2 2 729.37 769.51 130.82 o -18 2 2 100.52 98.27 21.97 o -16 2 2 516.52 446.49 63.53 o -14 2 2 248.49 263.27 35.44 o -12 2 2 8197.00 7422.14 946.08 o -10 2 2 969.29 790.92 102.13 o -8 2 2 1904.08 1637.50 216.16 o -6 2 2 8273.76 9209.29 988.31 o -4 2 2 731.41 1292.64 102.29 o -2 2 2 20892.23 23055.75 1189.24 o 0 2 2 533.59 556.70 10.41 o 2 2 2 118.23 74.53 1.70 o 4 2 2 4127.84 4808.08 165.58 o 6 2 2 1900.83 2072.63 120.45 o 8 2 2 902.36 927.62 38.07 o 10 2 2 1774.31 2030.28 85.68 o 12 2 2 9495.33 10085.94 437.49 o 14 2 2 56.71 54.80 4.36 o 16 2 2 752.63 692.96 10.61 o 18 2 2 358.96 358.87 9.47 o 20 2 2 237.82 292.03 6.81 o 22 2 2 292.19 365.47 16.35 o -23 3 2 21.35 14.26 6.83 o -21 3 2 0.11 -2.57 5.67 o -19 3 2 173.50 119.53 6.90 o -17 3 2 49.77 61.01 5.75 o -15 3 2 188.26 169.77 6.49 o -13 3 2 662.07 602.20 9.10 o -11 3 2 361.51 358.51 6.89 o -9 3 2 1698.70 1556.71 11.71 o -7 3 2 303.83 321.41 5.45 o -5 3 2 1256.48 1180.00 9.16 o -3 3 2 334.07 336.94 5.12 o -1 3 2 46.16 64.31 2.82 o 1 3 2 164.49 219.93 4.25 o 3 3 2 352.48 391.35 5.46 o 5 3 2 2102.08 2457.18 13.25 o 7 3 2 1048.22 1091.60 9.47 o 9 3 2 0.13 -2.77 2.88 o 11 3 2 219.01 269.82 6.32 o 13 3 2 1.09 17.82 2.64 o 15 3 2 144.38 158.08 6.45 o 17 3 2 105.51 95.61 6.27 o 19 3 2 418.34 408.48 10.87 o 21 3 2 48.70 68.49 6.62 o -20 4 2 53.58 47.05 4.18 o -18 4 2 673.58 557.01 11.57 o -16 4 2 20.67 10.07 4.76 o -14 4 2 83.74 110.46 5.54 o -12 4 2 4361.82 3612.65 21.20 o -10 4 2 132.11 129.82 5.30 o -8 4 2 272.33 265.87 6.04 o -6 4 2 223.32 199.79 5.23 o -4 4 2 373.31 397.50 6.32 o -2 4 2 914.32 900.55 9.00 o 0 4 2 960.42 1154.63 10.03 o 2 4 2 1673.30 1735.35 12.30 o 4 4 2 689.95 654.50 8.10 o 6 4 2 2298.16 2491.93 15.42 o 8 4 2 148.25 163.92 5.17 o 10 4 2 387.79 422.57 7.76 o 12 4 2 995.41 1024.60 12.15 o 14 4 2 46.47 42.00 4.02 o 16 4 2 6.20 2.81 4.61 o 18 4 2 61.83 95.17 7.18 o 20 4 2 139.14 158.62 8.79 o -19 5 2 26.07 20.10 3.54 o -17 5 2 36.39 42.62 3.95 o -15 5 2 14.12 1.23 4.60 o -13 5 2 198.59 165.77 6.21 o -11 5 2 707.11 1092.22 12.76 o -9 5 2 1061.98 1008.99 11.79 o -7 5 2 142.62 111.39 5.15 o -5 5 2 1499.13 1484.19 13.01 o -3 5 2 4990.71 4951.73 22.95 o -1 5 2 1699.07 1829.39 14.15 o 1 5 2 1886.66 1809.66 14.18 o 3 5 2 2815.95 2734.34 17.27 o 5 5 2 3599.39 3656.27 20.26 o 7 5 2 348.58 342.22 7.26 o 9 5 2 90.97 95.72 5.12 o 11 5 2 467.36 525.97 9.46 o 13 5 2 548.84 562.48 10.19 o 15 5 2 384.59 364.27 9.29 o 17 5 2 57.61 56.85 5.26 o -16 6 2 123.28 142.80 7.50 o -14 6 2 341.51 263.95 8.78 o -12 6 2 350.70 330.21 8.84 o -10 6 2 1870.88 1793.84 17.34 o -8 6 2 55.65 29.65 3.08 o -6 6 2 76.23 65.72 5.07 o -4 6 2 3401.04 3453.56 21.97 o -2 6 2 25.62 17.44 2.66 o 0 6 2 477.26 524.77 9.21 o 2 6 2 284.08 271.28 7.14 o 4 6 2 911.34 909.07 11.77 o 6 6 2 985.38 1043.18 12.69 o 8 6 2 483.05 491.34 9.31 o 10 6 2 171.26 210.95 7.06 o 12 6 2 207.76 254.19 8.38 o 14 6 2 899.18 979.21 14.73 o 16 6 2 6.52 10.32 5.66 o -13 7 2 216.93 187.45 8.17 o -11 7 2 25.41 23.05 3.59 o -9 7 2 825.09 860.23 13.72 o -7 7 2 9.76 15.51 5.21 o -5 7 2 235.50 241.68 7.86 o -3 7 2 547.51 561.71 10.79 o -1 7 2 425.53 408.45 9.38 o 1 7 2 107.81 99.75 6.03 o 3 7 2 25.90 29.05 3.10 o 5 7 2 1019.90 1087.76 14.23 o 7 7 2 61.41 51.83 4.83 o 9 7 2 5.00 4.15 4.81 o 11 7 2 103.22 115.79 6.99 o -6 8 2 18.02 14.61 5.90 o -4 8 2 85.11 94.36 6.95 o -2 8 2 17.57 23.66 3.42 o 0 8 2 3.04 2.73 5.31 o 2 8 2 41.19 45.24 4.62 o 4 8 2 0.88 -5.32 5.32 o -23 1 3 1.56 1.57 8.62 o -21 1 3 465.94 463.95 37.71 o -19 1 3 70.09 53.27 6.67 o -17 1 3 5.70 7.75 3.16 o -15 1 3 213.29 228.98 42.04 o -13 1 3 815.77 761.84 101.50 o -11 1 3 586.07 517.28 40.32 o -9 1 3 1076.61 1001.28 52.94 o -7 1 3 2341.68 2413.79 243.35 o -5 1 3 1028.05 778.64 60.07 o -3 1 3 1279.46 1585.36 40.73 o -1 1 3 6139.95 6383.64 138.20 o 1 1 3 22353.39 23377.40 636.55 o 3 1 3 15824.02 16601.67 68.34 o 5 1 3 5928.65 5345.43 100.82 o 7 1 3 1576.93 1844.56 112.98 o 9 1 3 167.17 116.59 11.67 o 11 1 3 5053.45 4809.92 16.67 o 13 1 3 625.12 624.04 39.20 o 15 1 3 175.79 204.04 17.89 o 17 1 3 89.18 93.48 4.03 o 19 1 3 209.31 192.65 5.49 o 21 1 3 579.59 647.72 14.02 o 23 1 3 53.91 71.92 4.84 o -24 2 3 53.64 47.85 3.18 o -22 2 3 590.32 622.53 100.92 o -20 2 3 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