#------------------------------------------------------------------------------ #$Date: 2011-04-13 11:12:47 +0300 (Wed, 13 Apr 2011) $ #$Revision: 17966 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2229349.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_2229349_Fobs loop_ _publ_author_name 'Kefi, Riadh' 'Jeanneau, Erwann' 'Lefebvre, Frederic' 'Ben Nasr, Cherif' _publ_section_title ; Bis(2-amino-5-chloropyridinium) tetrachloridozincate ; _journal_coeditor_code CV5049 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m355 _journal_page_last m356 _journal_volume 67 _journal_year 2011 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _audit_creation_date 11-01-19 _audit_creation_method CRYSTALS _cell_angle_alpha 90 _cell_angle_beta 92.923(9) _cell_angle_gamma 90 _cell_length_a 13.3170(10) _cell_length_b 14.817(2) _cell_length_c 8.5710(10) _[local]_cod_data_source_file cv5049Isup2.hkl _[local]_cod_data_source_block I loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_calc _refln_F_squared_sigma _refln_observed_status 3 0 0 558.43 485.13 29.33 o 4 0 0 7536.42 6886.32 113.78 o 5 0 0 36.53 35.79 13.10 o 6 0 0 17419.03 16745.85 169.65 o 7 0 0 5445.43 5184.66 104.12 o 8 0 0 3128.33 3385.77 85.14 o 9 0 0 454.47 410.48 36.48 o 10 0 0 33728.96 33982.22 382.92 o 11 0 0 748.59 745.64 66.48 o 12 0 0 5115.39 5155.57 166.77 o 13 0 0 1249.63 1141.38 87.72 o 14 0 0 420.59 386.51 60.09 o 15 0 0 59.83 70.73 28.34 o 16 0 0 63.36 22.48 36.66 o 17 0 0 94.36 162.01 38.35 o 18 0 0 224.90 889.11 64.58 o 2 1 0 209.65 243.45 14.80 o 3 1 0 327.72 302.03 16.33 o 4 1 0 8479.38 8330.55 85.11 o 5 1 0 2210.68 2070.84 56.64 o 6 1 0 636.81 594.52 30.97 o 7 1 0 7.99 4.89 10.30 o 8 1 0 126.78 93.97 14.82 o 9 1 0 969.46 1040.95 38.34 o 10 1 0 4037.80 3936.19 85.61 o 11 1 0 2400.34 2490.09 79.03 o 12 1 0 477.90 463.33 42.82 o 13 1 0 221.88 233.04 30.67 o 14 1 0 24.87 43.76 18.81 o 15 1 0 594.11 606.64 55.50 o 16 1 0 639.89 705.00 54.16 o 17 1 0 379.91 729.05 54.93 o 18 1 0 600.70 4.78 122.18 o 2 2 0 25161.71 24196.03 109.98 o 3 2 0 1084.30 939.93 33.31 o 4 2 0 128.34 110.00 13.45 o 5 2 0 618.41 685.17 27.71 o 6 2 0 3140.77 3284.21 65.12 o 7 2 0 6916.69 6817.60 91.99 o 8 2 0 21122.35 20237.59 171.93 o 9 2 0 16.71 14.38 11.76 o 10 2 0 11036.90 11118.59 139.62 o 11 2 0 463.45 450.55 39.25 o 12 2 0 1595.18 1635.67 67.54 o 13 2 0 1175.47 1107.53 61.54 o 14 2 0 50.38 50.44 22.73 o 15 2 0 -1.40 0.01 19.74 o 16 2 0 307.72 295.85 38.49 o 17 2 0 118.13 300.28 35.56 o 18 2 0 44.63 184.14 32.44 o 1 3 0 9141.28 7301.73 43.52 o 2 3 0 4647.41 4209.16 33.64 o 3 3 0 3173.26 3174.86 37.47 o 4 3 0 1917.62 2046.71 35.42 o 5 3 0 16.31 9.18 11.64 o 6 3 0 314.95 114.79 21.08 o 7 3 0 1000.85 1073.49 36.27 o 8 3 0 45.70 39.93 9.90 o 9 3 0 455.04 413.40 24.46 o 10 3 0 27.56 15.29 21.61 o 11 3 0 453.53 511.05 38.75 o 12 3 0 138.91 70.98 30.18 o 13 3 0 2219.57 2121.47 84.83 o 14 3 0 440.97 405.06 47.34 o 15 3 0 543.58 524.63 44.51 o 16 3 0 344.75 268.22 38.29 o 17 3 0 266.58 22.48 62.00 o 0 4 0 27236.57 19328.25 91.54 o 1 4 0 29418.38 21000.49 73.53 o 2 4 0 14120.50 12615.69 52.06 o 3 4 0 94946.05 90958.00 177.95 o 4 4 0 6959.22 7100.46 66.35 o 5 4 0 123.08 121.60 13.77 o 6 4 0 7634.69 7439.64 85.08 o 7 4 0 13743.46 13888.67 119.97 o 8 4 0 2292.57 2270.55 44.43 o 9 4 0 8403.27 8318.59 88.88 o 10 4 0 288.93 224.47 27.25 o 11 4 0 24.95 3.98 14.85 o 12 4 0 2013.85 1949.39 69.82 o 13 4 0 3031.89 2937.42 97.16 o 14 4 0 1473.25 1455.86 65.72 o 15 4 0 30.19 42.81 18.13 o 16 4 0 2483.17 2110.36 122.35 o 17 4 0 252.51 515.94 45.47 o 1 5 0 68.44 43.93 4.31 o 2 5 0 9173.86 7964.76 43.52 o 3 5 0 106.29 88.21 6.72 o 4 5 0 4354.58 3908.83 47.31 o 5 5 0 4231.12 4089.97 54.86 o 6 5 0 2271.20 2369.04 47.17 o 7 5 0 9358.31 8993.28 112.59 o 8 5 0 8338.29 8412.59 84.37 o 9 5 0 2703.38 2664.22 54.47 o 10 5 0 346.82 328.68 29.51 o 11 5 0 627.28 562.77 39.15 o 12 5 0 2253.54 2124.34 84.70 o 13 5 0 1533.83 1399.04 63.87 o 14 5 0 3105.07 2991.23 94.99 o 15 5 0 370.25 310.02 38.76 o 16 5 0 6.00 28.78 20.93 o 0 6 0 21795.33 15373.46 100.44 o 1 6 0 2956.64 2171.89 25.24 o 2 6 0 3311.41 2884.41 26.73 o 3 6 0 3428.66 2923.08 30.11 o 4 6 0 2389.97 2080.39 31.13 o 5 6 0 165.76 65.80 10.94 o 6 6 0 2641.89 2653.80 48.20 o 7 6 0 5528.72 5296.38 75.45 o 8 6 0 4258.28 4285.67 75.31 o 9 6 0 75.72 77.82 13.93 o 10 6 0 12818.03 12574.21 160.05 o 11 6 0 2177.45 2078.01 70.83 o 12 6 0 338.61 327.59 30.79 o 13 6 0 28.47 0.36 17.69 o 14 6 0 963.54 1044.72 54.35 o 15 6 0 -14.80 2.93 17.96 o 16 6 0 17.79 3.50 23.10 o 1 7 0 23284.98 18175.57 80.82 o 2 7 0 1484.59 1484.18 20.38 o 3 7 0 377.30 384.69 11.99 o 4 7 0 4488.58 4465.90 40.66 o 5 7 0 375.47 376.80 14.86 o 6 7 0 461.09 452.64 21.70 o 7 7 0 485.45 421.50 21.44 o 8 7 0 554.24 628.72 23.65 o 9 7 0 4124.72 4010.85 69.12 o 10 7 0 2127.21 2089.23 61.41 o 11 7 0 397.63 386.54 30.51 o 12 7 0 887.49 780.03 47.27 o 13 7 0 169.77 171.17 22.31 o 14 7 0 290.15 320.39 28.53 o 15 7 0 40.34 48.86 19.00 o 16 7 0 13.66 149.89 42.68 o 0 8 0 69952.32 53178.79 207.62 x 1 8 0 272.08 100.24 9.59 o 2 8 0 18698.62 15653.93 84.77 o 3 8 0 526.67 491.08 15.32 o 4 8 0 3367.83 3104.34 37.59 o 5 8 0 13.02 0.72 6.45 o 6 8 0 223.21 294.72 12.00 o 7 8 0 160.92 175.65 13.43 o 8 8 0 1096.85 1082.92 34.02 o 9 8 0 181.85 170.20 21.26 o 10 8 0 5872.86 5920.85 101.22 o 11 8 0 1361.20 1294.32 52.55 o 12 8 0 3537.89 3507.86 86.40 o 13 8 0 -14.27 12.88 17.19 o 14 8 0 -10.04 10.50 19.08 o 15 8 0 362.39 362.74 36.39 o 16 8 0 305.52 327.53 75.19 o 1 9 0 26411.01 19988.31 93.75 o 2 9 0 1114.97 1024.61 20.73 o 3 9 0 86.96 76.97 7.85 o 4 9 0 1481.40 1506.50 27.56 o 5 9 0 3111.32 3327.49 37.85 o 6 9 0 412.96 406.69 18.88 o 7 9 0 313.54 319.76 18.90 o 8 9 0 56.11 51.02 13.72 o 9 9 0 11092.45 11246.08 132.83 o 10 9 0 267.04 184.85 25.07 o 11 9 0 7885.18 7947.86 124.55 o 12 9 0 436.64 420.35 31.93 o 13 9 0 208.00 278.04 24.61 o 14 9 0 66.44 102.99 18.17 o 15 9 0 547.56 506.68 100.23 o 16 9 0 85.31 110.52 43.05 o 0 10 0 78.81 48.44 9.65 o 1 10 0 38.04 20.67 6.47 o 2 10 0 1621.50 1418.32 26.51 o 3 10 0 165.58 145.95 11.55 o 4 10 0 1051.61 975.77 26.54 o 5 10 0 -0.93 0.04 3.75 o 6 10 0 3132.56 3208.25 52.09 o 7 10 0 965.75 1042.82 31.84 o 8 10 0 5821.07 6184.87 88.11 o 9 10 0 228.19 211.79 27.34 o 10 10 0 1149.02 1151.23 59.40 o 11 10 0 31.98 36.85 16.51 o 12 10 0 41.85 37.99 19.98 o 13 10 0 268.37 239.36 30.20 o 14 10 0 0.75 0.65 11.76 o 15 10 0 123.05 162.45 54.53 o 16 10 0 322.20 450.55 78.58 o 1 11 0 13368.47 10946.60 84.79 o 2 11 0 3910.27 3495.12 49.37 o 3 11 0 1487.71 1349.76 32.78 o 4 11 0 3131.75 3146.22 49.45 o 5 11 0 701.64 670.10 24.06 o 6 11 0 1006.77 1121.80 29.88 o 7 11 0 67.05 56.22 11.52 o 8 11 0 1171.29 1360.50 31.47 o 9 11 0 1055.81 1053.71 55.63 o 10 11 0 216.03 242.04 28.95 o 11 11 0 1215.83 1241.77 62.89 o 12 11 0 285.49 290.06 30.46 o 13 11 0 1136.47 1210.88 67.83 o 14 11 0 3.41 7.53 25.65 o 15 11 0 805.52 1093.89 120.55 o 0 12 0 6409.85 5328.03 79.72 o 1 12 0 3058.94 2599.25 43.42 o 2 12 0 33.31 13.01 7.68 o 3 12 0 2264.65 2325.36 57.62 o 4 12 0 1856.47 1802.40 43.38 o 5 12 0 229.23 235.56 14.87 o 6 12 0 1386.68 1335.67 37.59 o 7 12 0 167.34 192.35 16.13 o 8 12 0 158.50 153.66 18.94 o 9 12 0 1157.22 1292.84 58.65 o 10 12 0 162.81 190.24 24.59 o 11 12 0 71.82 36.42 22.84 o 12 12 0 81.13 55.41 26.51 o 13 12 0 19.83 2.44 28.20 o 1 13 0 1692.62 1543.52 32.20 o 2 13 0 4697.15 4258.41 65.92 o 3 13 0 922.50 908.54 34.81 o 4 13 0 2395.58 2383.74 57.28 o 5 13 0 2951.42 2947.48 53.79 o 6 13 0 3198.32 3205.26 71.58 o 7 13 0 2678.60 2621.90 73.94 o 8 13 0 4641.70 4575.06 117.51 o 9 13 0 2813.88 2879.17 91.71 o 10 13 0 24.62 14.57 16.92 o 11 13 0 570.64 529.75 56.22 o 12 13 0 1874.42 1662.80 100.50 o 13 13 0 230.45 226.73 48.91 o 0 14 0 32.86 27.02 9.89 o 1 14 0 2997.79 2715.74 41.11 o 2 14 0 185.02 179.55 14.27 o 3 14 0 152.01 118.91 14.27 o 4 14 0 366.78 365.45 21.76 o 5 14 0 689.30 730.17 37.92 o 6 14 0 26.23 35.52 14.24 o 7 14 0 35.11 1.71 16.34 o 8 14 0 518.05 584.36 43.31 o 9 14 0 1308.24 1305.91 70.30 o 10 14 0 219.18 243.46 36.67 o 11 14 0 98.99 67.44 37.07 o 12 14 0 206.35 247.95 42.76 o 1 15 0 10522.25 9222.36 106.20 o 2 15 0 368.19 373.93 23.74 o 3 15 0 977.98 920.06 42.82 o 4 15 0 72.26 105.82 13.71 o 5 15 0 250.95 271.26 24.63 o 6 15 0 -8.04 0.05 17.58 o 7 15 0 340.45 389.50 33.92 o 8 15 0 78.43 99.36 21.29 o 9 15 0 2141.31 2134.35 87.45 o 10 15 0 26.23 44.51 23.05 o 11 15 0 2276.09 2544.81 112.56 o 12 15 0 32.45 108.14 36.33 o 0 16 0 164.07 147.71 27.36 o 1 16 0 185.76 91.81 19.36 o 2 16 0 244.81 204.73 22.34 o 3 16 0 -6.88 4.43 11.71 o 4 16 0 106.74 125.01 18.34 o 5 16 0 160.22 173.46 21.51 o 6 16 0 11.48 27.14 17.17 o 7 16 0 9.63 48.74 18.09 o 8 16 0 208.12 240.54 29.57 o 9 16 0 317.65 153.83 52.86 o 10 16 0 81.89 54.62 29.11 o 11 16 0 204.10 20.96 62.32 o 1 17 0 8811.81 7575.75 126.98 o 2 17 0 379.92 284.07 30.53 o 3 17 0 52.48 50.76 14.75 o 4 17 0 196.75 156.43 26.34 o 5 17 0 255.33 289.56 26.61 o 6 17 0 16.31 29.94 19.13 o 7 17 0 208.03 247.30 29.82 o 8 17 0 8.79 7.68 25.40 o 9 17 0 4094.54 4423.62 171.33 o 10 17 0 10.68 17.26 26.36 o 0 18 0 1167.42 902.89 87.52 o 1 18 0 107.45 3.50 25.67 o 2 18 0 722.64 523.57 55.51 o 3 18 0 296.54 178.77 38.88 o 4 18 0 1080.53 967.78 89.04 o -17 1 1 677.99 820.28 78.28 o -16 1 1 1182.27 1045.23 81.21 o -15 1 1 228.09 40.85 34.32 o -14 1 1 1426.00 1335.29 71.53 o -13 1 1 1359.38 1280.57 66.77 o -12 1 1 1712.98 1700.41 70.71 o -11 1 1 686.34 685.29 45.48 o -10 1 1 2318.51 2418.86 85.20 o -9 1 1 35.65 38.54 14.88 o -8 1 1 9846.41 9615.47 120.88 o -7 1 1 2189.19 2148.76 61.36 o -6 1 1 4361.17 4292.46 80.64 o -5 1 1 366.76 264.06 23.76 o -4 1 1 15084.46 15175.25 108.58 o -3 1 1 1672.92 1733.71 44.55 o -2 1 1 8431.10 8732.45 59.88 o 2 1 1 22086.86 22481.61 150.59 o 3 1 1 10.28 0.92 6.84 o 4 1 1 176.27 165.68 10.45 o 5 1 1 676.46 639.99 20.86 o 6 1 1 5217.24 4883.55 63.24 o 7 1 1 3303.31 3058.35 54.87 o 8 1 1 9821.44 10017.85 102.01 o 9 1 1 839.02 884.80 30.91 o 10 1 1 12892.04 12752.49 148.74 o 11 1 1 65.57 78.19 16.65 o 12 1 1 1650.37 1530.57 67.45 o 13 1 1 97.65 82.78 21.63 o 14 1 1 153.19 91.49 28.61 o 15 1 1 39.96 27.57 20.72 o 16 1 1 97.31 133.85 26.95 o 17 1 1 32.97 134.17 23.98 o 18 1 1 554.06 2516.84 103.78 x -18 2 1 60.85 0.22 41.84 o -17 2 1 109.71 16.65 41.05 o -16 2 1 80.77 2.83 28.32 o -15 2 1 195.74 200.38 33.96 o -14 2 1 -0.67 5.07 12.51 o -13 2 1 285.40 62.40 36.45 o -12 2 1 77.00 1.14 26.92 o -11 2 1 -10.29 0.05 20.06 o -10 2 1 108.53 62.24 28.69 o -9 2 1 17.54 11.06 14.12 o -8 2 1 133.47 184.25 14.61 o -7 2 1 345.52 325.00 22.53 o -6 2 1 211.95 231.25 20.19 o -5 2 1 3308.15 3390.33 63.98 o -4 2 1 2649.35 2694.65 52.67 o -3 2 1 752.59 755.41 23.95 o -2 2 1 248.98 224.93 11.65 o -1 2 1 1234.12 1290.14 19.59 o 0 2 1 453.60 501.90 11.09 o 1 2 1 483.17 507.03 11.81 o 2 2 1 3629.44 3654.89 45.19 o 3 2 1 3609.78 3543.61 54.71 o 4 2 1 89.27 109.57 8.84 o 5 2 1 387.60 462.94 18.28 o 6 2 1 570.65 541.98 23.68 o 7 2 1 47.89 74.28 9.66 o 8 2 1 231.03 294.04 17.90 o 9 2 1 61.34 60.81 10.98 o 10 2 1 40.30 57.02 13.88 o 11 2 1 204.97 135.07 30.79 o 12 2 1 110.94 106.95 23.70 o 13 2 1 96.84 81.04 23.60 o 14 2 1 70.27 2.72 24.19 o 15 2 1 30.15 2.61 21.06 o 16 2 1 193.41 132.76 35.37 o 17 2 1 2.09 9.16 21.17 o -18 3 1 -0.52 102.86 26.19 o -17 3 1 -1.99 9.04 23.90 o -16 3 1 2125.41 2142.13 85.63 o -15 3 1 176.45 34.37 29.93 o -14 3 1 4154.87 3737.42 120.75 o -13 3 1 374.59 13.98 45.76 o -12 3 1 2070.87 2251.79 78.39 o -11 3 1 15.13 16.56 19.69 o -10 3 1 371.78 451.27 31.44 o -9 3 1 7.38 0.59 11.15 o -8 3 1 2819.66 2820.68 55.68 o -7 3 1 263.05 298.94 20.08 o -6 3 1 11266.15 10708.04 128.30 o -5 3 1 24.07 33.45 12.49 o -4 3 1 12750.21 12441.75 101.85 o -3 3 1 2786.89 2707.59 41.35 o -2 3 1 7656.16 7781.67 52.74 o -1 3 1 1063.66 977.86 20.77 o 0 3 1 9709.40 9397.48 49.74 o 1 3 1 1488.70 1205.49 14.54 o 2 3 1 12090.56 12499.74 59.58 o 3 3 1 2720.56 2661.25 37.82 o 4 3 1 5934.49 6161.65 55.63 o 5 3 1 943.14 916.19 26.77 o 6 3 1 4178.52 4081.07 56.62 o 7 3 1 4608.60 4359.28 68.16 o 8 3 1 4608.79 4523.97 68.02 o 9 3 1 703.95 599.22 30.29 o 10 3 1 6048.85 6035.75 116.38 o 11 3 1 740.85 720.36 45.54 o 12 3 1 2889.81 2688.77 89.87 o 13 3 1 695.87 659.70 42.90 o 14 3 1 272.94 276.03 30.92 o 15 3 1 352.50 404.22 34.49 o 16 3 1 354.39 404.26 37.14 o 17 3 1 893.47 1165.88 95.29 o -17 4 1 175.37 12.97 64.61 o -16 4 1 838.76 72.33 59.99 o -15 4 1 574.51 564.24 44.56 o -14 4 1 576.86 36.88 42.12 o -13 4 1 1785.19 1122.49 78.63 o -12 4 1 170.35 121.36 32.51 o -11 4 1 6.24 2.24 18.35 o -10 4 1 -5.90 13.74 17.23 o -9 4 1 16.58 27.32 15.20 o -8 4 1 84.62 55.60 13.22 o -7 4 1 369.79 391.49 22.75 o -6 4 1 677.50 629.44 35.40 o -5 4 1 4702.63 4623.62 69.87 o -4 4 1 1183.12 1328.66 32.32 o -3 4 1 3533.51 3866.15 38.90 o -2 4 1 2097.95 1880.02 28.73 o -1 4 1 15.76 3.54 5.06 o 0 4 1 972.18 1078.54 14.35 o 1 4 1 498.86 452.65 9.27 o 2 4 1 4507.72 4885.96 35.59 o 3 4 1 3319.51 3131.67 34.69 o 4 4 1 88.01 99.97 8.14 o 5 4 1 690.14 589.53 21.60 o 6 4 1 1961.44 2178.18 42.37 o 7 4 1 481.64 514.19 21.14 o 8 4 1 1273.19 1398.68 34.35 o 9 4 1 23.64 39.97 11.01 o 10 4 1 339.08 335.45 26.03 o 11 4 1 1135.15 1258.08 48.75 o 12 4 1 456.13 440.84 35.22 o 13 4 1 353.37 384.05 32.52 o 14 4 1 77.59 36.89 22.74 o 15 4 1 -0.24 3.11 27.00 o 16 4 1 275.81 197.30 33.07 o -17 5 1 37.51 9.18 35.33 o -16 5 1 631.12 969.74 67.75 o -15 5 1 574.81 491.22 44.07 o -14 5 1 6544.36 5340.38 138.43 o -13 5 1 389.08 154.84 36.49 o -12 5 1 1661.03 1538.65 72.73 o -11 5 1 535.85 498.57 41.30 o -10 5 1 358.90 285.74 39.59 o -9 5 1 45.45 68.77 13.41 o -8 5 1 1097.70 997.25 35.09 o -7 5 1 152.03 174.75 15.48 o -6 5 1 7428.81 7316.73 95.50 o -5 5 1 460.66 383.32 23.92 o -4 5 1 15315.48 15376.22 93.51 o -3 5 1 1051.28 900.56 22.20 o -2 5 1 4201.45 4182.48 37.14 o -1 5 1 1580.43 1421.05 21.65 o 0 5 1 7100.27 7110.85 38.21 o 1 5 1 3329.60 3545.07 24.45 o 2 5 1 13639.19 12830.02 56.50 o 3 5 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