#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:53:09 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181307 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/85/2238532.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_2238532_Fobs loop_ _publ_author_name 'Dridi, Rihab' 'Namouchi Cherni, Saoussen' 'Zid, Mohamed Faouzi' 'Driss, Ahmed' _publ_section_title ; 2-Amino-6-methylpyridinium trans-diaquadioxalatochromate(III) monohydrate ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m489 _journal_page_last m490 _journal_volume 69 _journal_year 2013 _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 96.280 _cell_angle_gamma 90.000 _cell_length_a 18.5720 _cell_length_b 11.0250 _cell_length_c 14.9750 _exptl_crystal_F_000 1608.00 _reflns_d_resolution_high 0.7836 _cod_data_source_file mw2113Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I C 2/c R = 0.04' _shelx_refln_list_code 4 _shelx_f_calc_maximum 883.46 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _space_group_symop_operation_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 12828.94 14704.45 625.72 o 4 0 0 10469.15 11831.15 217.61 o 6 0 0 16739.77 19146.02 436.16 o 8 0 0 1636.56 1978.47 39.30 o 10 0 0 1992.40 2299.86 32.35 o 12 0 0 39916.19 43106.68 664.53 o 14 0 0 12540.76 12787.82 91.41 o 16 0 0 503.49 517.41 31.59 o 18 0 0 678.16 607.60 30.14 o 20 0 0 43.64 47.20 16.62 o 22 0 0 4.66 35.13 12.21 o 1 1 0 8195.21 8949.43 274.04 o 3 1 0 1013.13 1434.35 43.79 o 5 1 0 333.70 389.90 11.22 o 7 1 0 89.31 125.93 6.90 o 9 1 0 566.96 689.64 19.14 o 11 1 0 2062.46 2309.07 33.96 o 13 1 0 5134.48 5785.17 112.60 o 15 1 0 74.34 85.80 6.64 o 17 1 0 555.55 552.41 17.81 o 19 1 0 1587.86 1620.71 61.07 o 21 1 0 0.62 29.44 11.31 o 23 1 0 63.50 52.04 11.07 o 0 2 0 65079.60 70364.73 548.10 o 2 2 0 482.91 579.76 11.54 o 4 2 0 1912.09 1995.85 31.68 o 6 2 0 12493.22 13560.16 340.28 o 8 2 0 214.73 103.93 6.87 o 10 2 0 758.08 796.46 27.76 o 12 2 0 8157.29 8928.31 74.18 o 14 2 0 7505.06 8474.76 79.52 o 16 2 0 2524.12 2782.21 116.70 o 18 2 0 1012.42 1075.46 56.50 o 20 2 0 974.09 1180.62 40.78 o 22 2 0 1456.29 1585.65 50.21 o 1 3 0 1862.90 1962.40 34.33 o 3 3 0 9369.74 9822.07 173.90 o 5 3 0 30246.44 39075.77 991.99 o 7 3 0 3661.21 4675.92 84.18 o 9 3 0 133.98 193.10 9.88 o 11 3 0 6688.16 7618.39 212.70 o 13 3 0 2320.97 2592.18 44.03 o 15 3 0 6271.35 6689.94 76.19 o 17 3 0 36.41 60.21 18.04 o 19 3 0 2473.61 2732.30 176.81 o 21 3 0 4.64 15.49 18.99 o 23 3 0 313.37 334.51 19.03 o 0 4 0 27195.24 29323.69 132.38 o 2 4 0 19247.29 21439.70 544.34 o 4 4 0 2701.47 3242.70 47.16 o 6 4 0 6995.21 8555.23 147.30 o 8 4 0 216.15 406.42 27.41 o 10 4 0 390.44 478.97 45.62 o 12 4 0 4627.79 5121.96 231.77 o 14 4 0 10877.19 12480.61 522.65 o 16 4 0 5492.14 6225.32 79.03 o 18 4 0 135.89 166.95 12.28 o 20 4 0 202.52 209.68 17.72 o 22 4 0 852.24 842.67 39.98 o 1 5 0 1886.70 1924.18 28.28 o 3 5 0 61248.79 74574.28 2605.87 o 5 5 0 1161.33 1112.94 23.34 o 7 5 0 109.78 92.22 13.33 o 9 5 0 1856.96 1814.14 34.09 o 11 5 0 2094.21 2357.84 52.34 o 13 5 0 644.41 730.69 27.92 o 15 5 0 5666.19 6248.80 309.79 o 17 5 0 1249.73 1473.99 42.03 o 19 5 0 43.02 49.04 17.55 o 21 5 0 316.51 302.32 18.60 o 0 6 0 22562.09 26439.20 158.24 o 2 6 0 20786.74 24820.91 395.58 o 4 6 0 30.67 14.91 12.25 o 6 6 0 216.76 246.50 28.86 o 8 6 0 7.84 50.12 5.85 o 10 6 0 136.59 137.00 16.94 o 12 6 0 3149.38 3415.26 113.06 o 14 6 0 3603.27 4056.97 72.89 o 16 6 0 54.96 56.64 17.04 o 18 6 0 61.70 67.08 19.39 o 20 6 0 304.89 322.65 18.71 o 1 7 0 4014.20 4325.98 50.27 o 3 7 0 16219.63 18524.10 105.11 o 5 7 0 3292.41 3397.58 60.88 o 7 7 0 103.46 131.47 7.81 o 9 7 0 2820.19 2984.07 81.33 o 11 7 0 5922.88 6730.83 176.77 o 13 7 0 1110.88 1335.01 39.68 o 15 7 0 478.09 569.58 28.99 o 17 7 0 249.32 344.94 30.92 o 19 7 0 350.28 427.67 49.52 o 0 8 0 218.09 312.75 23.39 o 2 8 0 3276.82 3430.11 49.57 o 4 8 0 705.51 743.30 27.64 o 6 8 0 769.60 811.79 27.54 o 8 8 0 36.32 35.82 12.40 o 10 8 0 354.66 323.82 17.71 o 12 8 0 2388.05 2682.76 199.57 o 14 8 0 235.68 274.42 15.85 o 16 8 0 362.33 422.15 22.25 o 18 8 0 230.13 253.84 15.57 o 1 9 0 4854.41 5168.41 66.37 o 3 9 0 3228.14 3582.92 55.79 o 5 9 0 527.13 526.58 24.23 o 7 9 0 2019.60 2037.12 45.19 o 9 9 0 927.18 968.18 48.13 o 11 9 0 3647.89 4181.63 158.99 o 13 9 0 365.50 386.68 26.13 o 15 9 0 534.60 625.16 33.52 o 17 9 0 2571.99 3032.65 79.55 o 0 10 0 1107.93 1182.56 52.88 o 2 10 0 914.34 969.52 32.90 o 4 10 0 2689.49 3023.46 55.11 o 6 10 0 1231.24 1279.22 38.00 o 8 10 0 382.27 419.30 21.34 o 10 10 0 8.42 34.67 14.59 o 12 10 0 186.08 231.23 45.44 o 14 10 0 10.12 34.99 31.26 o 16 10 0 16.80 38.44 14.89 o 1 11 0 1214.18 1359.66 40.74 o 3 11 0 4861.24 5485.14 78.47 o 5 11 0 608.60 787.45 52.50 o 7 11 0 509.93 518.70 39.86 o 9 11 0 1467.43 1559.16 47.56 o 11 11 0 1947.03 2046.99 54.17 o 13 11 0 317.78 342.24 41.20 o 0 12 0 1444.61 1526.86 64.66 o 2 12 0 567.72 655.43 35.43 o 4 12 0 1458.77 1540.62 74.88 o 6 12 0 229.54 246.57 33.45 o 8 12 0 729.85 794.62 37.49 o 10 12 0 622.38 730.49 36.14 o 12 12 0 314.47 364.62 22.65 o 1 13 0 514.44 563.71 33.85 o 3 13 0 585.93 593.33 27.57 o 5 13 0 135.21 137.71 13.23 o 7 13 0 193.01 225.39 14.90 o 9 13 0 2224.71 2593.29 67.20 o 0 14 0 1181.25 1167.32 66.33 o 2 14 0 70.73 80.51 22.56 o -23 1 1 47.67 78.25 11.02 o -21 1 1 259.02 241.24 10.41 o -19 1 1 66.14 83.00 18.80 o -17 1 1 4879.50 4952.07 157.32 o -15 1 1 2621.87 2620.29 63.12 o -13 1 1 283.91 313.76 13.48 o -11 1 1 14085.45 15708.18 366.88 o -9 1 1 4079.71 3993.04 341.12 o -7 1 1 1735.77 1724.30 48.24 o -5 1 1 4668.63 5286.14 121.76 o -3 1 1 111639.52 117999.34 2893.45 o -1 1 1 38473.86 40659.59 881.92 o 1 1 1 98.34 133.22 5.36 o 3 1 1 23927.20 24847.91 583.17 o 5 1 1 40662.86 44798.78 1048.49 o 7 1 1 4277.83 4084.96 70.02 o 9 1 1 10329.00 11640.14 147.04 o 11 1 1 9252.77 9462.26 112.89 o 13 1 1 1989.09 2059.65 26.81 o 15 1 1 329.41 355.29 16.23 o 17 1 1 5242.35 5196.10 92.17 o 19 1 1 1494.67 1511.67 39.75 o 21 1 1 45.36 38.90 11.98 o 23 1 1 1336.19 1266.17 47.00 o -22 2 1 613.34 584.86 30.38 o -20 2 1 6.85 21.79 16.67 o -18 2 1 288.02 297.38 16.37 o -16 2 1 84.18 69.81 9.77 o -14 2 1 4036.81 4391.56 102.28 o -12 2 1 3.99 -3.43 11.41 o -10 2 1 644.32 728.19 19.89 o -8 2 1 5098.53 5976.06 53.04 o -6 2 1 476.47 474.71 35.64 o -4 2 1 8016.80 8179.53 221.56 o -2 2 1 22419.82 24820.91 864.64 o 0 2 1 325.78 447.45 25.25 o 2 2 1 17988.10 19737.47 1266.27 o 4 2 1 1759.72 2206.63 172.03 o 6 2 1 6547.38 8456.49 614.47 o 8 2 1 1303.22 1406.11 78.15 o 10 2 1 249.31 344.52 15.55 o 12 2 1 253.33 349.35 17.51 o 14 2 1 91.05 119.72 13.62 o 16 2 1 2651.42 2815.44 52.55 o 18 2 1 1625.78 1742.31 134.78 o 20 2 1 21.72 36.78 19.08 o 22 2 1 48.99 62.54 21.36 o -23 3 1 1605.81 1768.27 80.48 o -21 3 1 274.99 291.00 26.62 o -19 3 1 242.65 223.28 13.23 o -17 3 1 3623.08 3770.25 80.79 o -15 3 1 3830.62 3897.42 182.67 o -13 3 1 25.59 41.12 15.14 o -11 3 1 7914.60 8250.42 135.37 o -9 3 1 1886.10 1660.46 69.79 o -7 3 1 3829.22 4392.78 106.74 o -5 3 1 4086.45 4192.24 37.13 o -3 3 1 8713.89 8613.24 218.22 o -1 3 1 37831.89 43505.64 2389.31 o 1 3 1 266.27 282.79 44.43 o 3 3 1 1033.78 575.48 45.24 o 5 3 1 20201.88 25757.73 2027.30 o 7 3 1 415.66 492.02 15.71 o 9 3 1 11637.59 12687.83 894.61 o 11 3 1 11269.49 11741.60 780.86 o 13 3 1 2918.07 2960.51 249.40 o 15 3 1 10.84 31.34 13.51 o 17 3 1 12.72 46.15 18.85 o 19 3 1 6168.94 6263.26 291.91 o 21 3 1 196.64 193.56 14.93 o -22 4 1 324.72 365.44 20.54 o -20 4 1 493.04 597.06 76.70 o -18 4 1 2630.95 2601.42 97.60 o -16 4 1 317.15 374.87 22.28 o -14 4 1 4090.49 4390.41 114.03 o -12 4 1 6412.91 6689.09 83.91 o -10 4 1 5.34 1.66 9.11 o -8 4 1 2902.00 3429.65 84.92 o -6 4 1 2240.91 2220.15 86.24 o -4 4 1 1499.99 1431.06 39.21 o -2 4 1 785.78 816.68 25.72 o 0 4 1 9715.16 9860.08 415.98 o 2 4 1 9628.16 9524.79 501.36 o 4 4 1 11529.50 12066.20 689.15 o 6 4 1 8075.29 8565.42 471.14 o 8 4 1 6648.02 6910.05 443.51 o 10 4 1 276.60 305.35 17.07 o 12 4 1 50.50 41.15 11.92 o 14 4 1 4058.57 4411.51 291.03 o 16 4 1 156.14 205.04 12.99 o 18 4 1 218.72 211.91 17.86 o 20 4 1 1026.35 1054.19 191.30 o 22 4 1 864.83 861.02 114.03 o -21 5 1 154.40 188.69 24.40 o -19 5 1 31.41 23.30 15.92 o -17 5 1 1057.08 1129.77 37.92 o -15 5 1 3716.42 3719.93 60.88 o -13 5 1 1027.82 1012.52 49.07 o -11 5 1 1071.42 1067.00 28.39 o -9 5 1 1981.07 1968.76 61.35 o -7 5 1 571.75 787.78 22.96 o -5 5 1 2028.30 2112.69 72.93 o -3 5 1 27858.28 30511.53 1175.56 o -1 5 1 20.69 57.95 4.91 o 1 5 1 4797.31 4784.33 209.81 o 3 5 1 20691.57 21485.11 1580.92 o 5 5 1 6294.53 6255.16 439.03 o 7 5 1 3937.64 4026.45 313.29 o 9 5 1 6.95 18.42 14.83 o 11 5 1 1093.51 1128.98 147.37 o 13 5 1 4491.23 4564.12 543.96 o 15 5 1 7.85 2.60 13.52 o 17 5 1 191.21 175.44 22.36 o 19 5 1 335.89 351.50 37.58 o 21 5 1 0.09 -10.02 16.52 o -20 6 1 116.72 92.71 12.14 o -18 6 1 68.82 60.57 12.16 o -16 6 1 45.31 56.54 13.65 o -14 6 1 7984.84 7826.20 757.80 o -12 6 1 6692.44 6708.18 468.43 o -10 6 1 13.32 9.60 11.18 o -8 6 1 435.60 452.58 77.48 o -6 6 1 1586.63 1351.59 152.36 o -4 6 1 4715.43 4424.86 484.25 o -2 6 1 344.45 483.66 34.46 o 0 6 1 73246.87 76233.48 6608.38 o 2 6 1 29430.37 28317.60 3032.55 o 4 6 1 988.90 1165.92 141.61 o 6 6 1 16.76 71.22 20.66 o 8 6 1 3123.22 2973.96 338.38 o 10 6 1 4530.69 4518.04 621.73 o 12 6 1 9224.24 9245.15 1204.53 o 14 6 1 2271.50 2282.53 320.16 o 16 6 1 1026.71 1019.24 138.67 o 18 6 1 0.15 14.01 25.27 o 20 6 1 691.79 680.72 43.53 o -19 7 1 54.14 48.14 17.61 o -17 7 1 11.77 42.33 14.00 o -15 7 1 2629.23 2540.84 91.87 o -13 7 1 25.57 22.58 23.64 o -11 7 1 220.65 226.45 35.20 o -9 7 1 661.83 593.94 45.74 o -7 7 1 2196.63 2120.35 190.23 o -5 7 1 2.55 -4.45 14.47 o -3 7 1 3852.05 3816.21 384.91 o -1 7 1 2665.42 2595.93 225.90 o 1 7 1 30.98 25.60 11.96 o 3 7 1 891.27 908.34 117.79 o 5 7 1 137.10 170.14 18.53 o 7 7 1 239.63 224.52 26.93 o 9 7 1 4762.02 4522.63 719.46 o 11 7 1 3544.09 3299.85 411.85 o 13 7 1 11.04 -6.88 14.75 o 15 7 1 656.52 647.49 111.85 o 17 7 1 102.51 91.51 11.24 o 19 7 1 576.07 532.02 85.81 o -18 8 1 303.28 296.14 16.91 o -16 8 1 116.28 105.84 16.36 o -14 8 1 3778.79 3667.28 330.51 o -12 8 1 1837.86 1788.92 253.72 o -10 8 1 105.33 122.68 15.10 o -8 8 1 1670.18 1723.76 164.91 o -6 8 1 2910.81 2525.49 247.50 o -4 8 1 2808.65 2608.65 287.76 o -2 8 1 202.93 229.31 30.51 o 0 8 1 5750.08 5668.75 609.74 o 2 8 1 301.78 252.74 32.96 o 4 8 1 2550.52 2437.98 306.58 o 6 8 1 5835.56 5661.58 832.46 o 8 8 1 184.16 190.55 28.97 o 10 8 1 1380.40 1461.22 150.51 o 12 8 1 2553.24 2374.62 311.92 o 14 8 1 1199.03 1209.59 236.59 o 16 8 1 3679.67 3471.32 524.62 o 18 8 1 62.13 34.91 19.51 o -17 9 1 20.30 31.18 17.84 o -15 9 1 932.61 912.51 84.83 o -13 9 1 165.41 140.62 55.57 o -11 9 1 527.16 531.35 64.41 o -9 9 1 11.65 27.75 9.19 o -7 9 1 758.35 716.77 74.41 o -5 9 1 5471.94 5312.97 518.42 o -3 9 1 10.05 23.19 12.25 o -1 9 1 217.36 249.15 40.60 o 1 9 1 6776.46 6547.67 866.83 o 3 9 1 2657.14 2563.95 318.69 o 5 9 1 5.56 15.77 12.54 o 7 9 1 167.29 158.42 17.41 o 9 9 1 968.24 821.80 127.62 o 11 9 1 48.58 55.48 16.31 o 13 9 1 54.94 49.20 16.37 o 15 9 1 116.30 97.43 11.64 o 17 9 1 2.99 -19.13 20.08 o -16 10 1 266.35 298.21 17.25 o -14 10 1 4376.57 4199.26 435.42 o -12 10 1 6703.99 6356.06 593.00 o -10 10 1 0.86 1.43 23.57 o -8 10 1 62.34 42.73 14.49 o -6 10 1 25.59 46.49 16.63 o -4 10 1 71.32 64.17 10.29 o -2 10 1 3512.81 3276.50 428.23 o 0 10 1 21520.27 21338.87 2614.05 o 2 10 1 447.23 566.52 49.79 o 4 10 1 1123.66 988.37 77.81 o 6 10 1 1421.77 1383.80 148.13 o 8 10 1 1355.12 1274.22 171.50 o 10 10 1 1479.25 1411.43 190.49 o 12 10 1 362.80 374.97 20.84 o 14 10 1 712.46 850.55 59.62 o 16 10 1 704.08 783.68 73.78 o -13 11 1 5.03 -16.63 45.69 o -11 11 1 1.85 56.78 15.78 o -9 11 1 331.83 317.76 19.02 o -7 11 1 63.95 53.70 11.10 o -5 11 1 144.66 138.13 10.87 o -3 11 1 344.65 387.89 19.27 o -1 11 1 1455.49 1353.86 182.37 o 1 11 1 264.88 248.40 49.61 o 3 11 1 641.44 652.54 114.24 o 5 11 1 133.69 146.91 29.44 o 7 11 1 58.07 38.44 17.74 o 9 11 1 1290.48 1325.50 239.61 o 11 11 1 67.09 49.82 19.60 o 13 11 1 250.34 253.03 21.24 o -12 12 1 1230.72 1239.34 132.38 o -10 12 1 790.92 810.37 101.20 o -8 12 1 1191.48 1105.86 122.90 o -6 12 1 1877.75 1892.48 198.70 o -4 12 1 169.75 195.94 41.45 o -2 12 1 959.89 899.03 78.42 o 0 12 1 4042.07 3859.64 424.26 o 2 12 1 2831.26 2873.97 342.48 o 4 12 1 168.20 128.33 37.56 o 6 12 1 1262.68 1199.93 174.88 o 8 12 1 1737.32 1766.70 280.07 o 10 12 1 152.56 169.48 13.24 o 12 12 1 730.89 729.21 178.83 o -9 13 1 282.10 330.75 20.63 o -7 13 1 31.48 18.82 16.94 o -5 13 1 162.86 163.24 12.11 o -3 13 1 396.77 321.20 51.07 o -1 13 1 443.69 415.40 36.68 o 1 13 1 39.64 45.16 16.34 o 3 13 1 1540.55 1560.63 135.94 o 5 13 1 785.51 698.04 56.29 o 7 13 1 946.01 950.32 139.82 o -2 14 1 332.90 377.25 46.89 o 0 14 1 365.68 352.95 21.76 o -22 0 2 53.34 50.24 17.68 o -20 0 2 385.86 378.87 51.24 o -18 0 2 14.95 1.79 14.00 o -16 0 2 665.34 669.82 77.26 o -14 0 2 27898.38 29385.36 1455.04 o -12 0 2 24224.99 24699.11 1257.62 o -10 0 2 2933.53 2997.09 156.15 o -8 0 2 3.39 2.74 10.06 o -6 0 2 412.48 410.15 12.18 o -4 0 2 22812.15 25900.04 1529.37 o 0 0 2 35822.87 35591.38 1378.12 o 2 0 2 34116.45 33387.70 278.72 o 4 0 2 42.74 210.03 11.85 o 6 0 2 8618.83 8755.76 52.64 o 8 0 2 35746.24 36795.60 366.43 o 10 0 2 44047.82 50472.30 699.90 o 12 0 2 910.22 995.88 26.45 o 14 0 2 61.21 77.94 20.88 o 16 0 2 4082.14 4286.24 62.56 o 18 0 2 10.83 17.61 24.58 o 20 0 2 977.19 881.73 35.77 o 22 0 2 3041.08 2988.44 66.18 o -23 1 2 14.32 22.43 21.65 o -21 1 2 65.07 33.95 13.39 o -19 1 2 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