#------------------------------------------------------------------------------ #$Date: 2012-01-03 14:54:16 +0200 (Tue, 03 Jan 2012) $ #$Revision: 31968 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/24/2232485.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_2232485_Fobs loop_ _publ_author_name 'Zhu, Run-Qiang' _publ_section_title ; catena-Poly[2-methyl-1H-imidazol-3-ium [(aquachloridocadmate)-di-\m-chlorido]] ; _journal_coeditor_code VM2126 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1584 _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' _cell_angle_alpha 90.000 _cell_angle_beta 94.170 _cell_angle_gamma 90.000 _cell_length_a 9.0479 _cell_length_b 14.9220 _cell_length_c 7.4711 _exptl_crystal_F_000 616.00 _reflns_d_resolution_high 0.7700 _[local]_cod_data_source_file vm2126Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in P-1 New: P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 330.72 _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 2 0 0 14364.54 16684.16 554.90 o 3 0 0 66.05 61.71 3.87 o 4 0 0 13219.21 13788.01 646.20 o 5 0 0 37832.19 36348.74 2067.41 o 6 0 0 19209.46 18211.75 2090.97 o 7 0 0 3090.18 3033.12 209.77 o 8 0 0 1112.62 1153.84 176.44 o 9 0 0 4.35 12.30 7.55 o 10 0 0 1309.21 1336.83 114.84 o 11 0 0 1552.07 1470.44 166.42 o 2 1 0 12923.47 13910.99 440.35 o 3 1 0 8453.27 7756.69 746.35 o 4 1 0 29023.65 30512.89 1520.26 o 5 1 0 10975.02 11153.31 527.28 o 6 1 0 180.60 182.69 16.48 o 7 1 0 217.96 190.82 11.79 o 8 1 0 920.85 879.77 41.08 o 9 1 0 4652.15 4806.24 258.35 o 10 1 0 5014.42 4795.19 263.24 o 11 1 0 761.96 820.26 97.42 o 1 2 0 42420.66 43023.46 1410.23 o 2 2 0 88.22 101.68 10.26 o 3 2 0 184.37 239.45 29.77 o 4 2 0 1191.36 1152.23 106.86 o 5 2 0 11821.67 12297.51 552.20 o 6 2 0 8657.65 8687.73 404.91 o 7 2 0 543.65 530.59 26.48 o 8 2 0 833.31 834.81 39.35 o 9 2 0 634.18 620.55 35.29 o 10 2 0 230.26 216.34 22.76 o 11 2 0 313.82 310.11 42.78 o 1 3 0 4395.16 4931.83 103.55 o 2 3 0 830.36 1030.31 78.44 o 3 3 0 34.95 30.46 3.32 o 4 3 0 9220.13 9271.25 314.00 o 5 3 0 8117.68 7963.13 294.00 o 6 3 0 676.39 659.92 26.51 o 7 3 0 525.00 497.38 29.02 o 8 3 0 70.74 70.84 7.75 o 9 3 0 2474.61 2385.45 121.04 o 10 3 0 3026.92 2988.24 193.91 o 11 3 0 783.73 706.08 78.36 o 0 4 0 51303.91 57601.08 2861.75 o 1 4 0 18516.42 19902.77 622.20 o 2 4 0 579.52 637.86 18.23 o 3 4 0 407.34 385.67 12.15 o 4 4 0 1685.91 1633.08 92.48 o 5 4 0 15294.87 16147.16 664.36 o 6 4 0 5039.58 5235.61 215.13 o 7 4 0 1558.92 1562.11 67.92 o 8 4 0 396.66 365.72 20.71 o 9 4 0 307.22 291.81 20.20 o 10 4 0 277.45 279.89 26.48 o 11 4 0 485.74 492.79 62.43 o 1 5 0 12463.18 14056.80 544.89 o 2 5 0 3761.57 3963.34 133.89 o 3 5 0 13415.03 14383.37 744.98 o 4 5 0 13267.66 14033.52 549.73 o 5 5 0 8769.44 9629.96 397.99 o 6 5 0 28.04 34.77 6.88 o 7 5 0 421.62 491.84 42.44 o 8 5 0 868.91 892.81 43.62 o 9 5 0 3583.61 3429.73 208.04 o 10 5 0 3583.69 3724.67 291.98 o 11 5 0 558.90 507.80 70.93 o 0 6 0 68507.25 68764.91 5059.06 o 1 6 0 23559.18 22593.88 1669.72 o 2 6 0 2149.13 2174.67 82.08 o 3 6 0 49.74 75.94 6.84 o 4 6 0 4139.55 4684.89 175.06 o 5 6 0 16312.05 17624.56 1317.74 o 6 6 0 10664.19 11347.32 524.62 o 7 6 0 787.73 730.21 35.86 o 8 6 0 853.05 788.79 52.04 o 9 6 0 5.45 5.74 4.73 o 10 6 0 734.94 743.39 80.92 o 11 6 0 743.90 658.79 91.74 o 1 7 0 2111.85 1913.41 95.26 o 2 7 0 4537.19 5292.69 219.32 o 3 7 0 449.28 440.85 18.90 o 4 7 0 11769.00 13499.27 567.88 o 5 7 0 3857.19 3824.31 193.06 o 6 7 0 62.93 101.46 9.24 o 7 7 0 5.33 11.85 4.88 o 8 7 0 94.96 107.16 10.89 o 9 7 0 1944.02 1902.50 112.35 o 10 7 0 2211.23 2078.23 181.62 o 0 8 0 11735.54 13121.75 998.00 o 1 8 0 4054.85 4550.59 195.33 o 2 8 0 251.92 241.23 19.37 o 3 8 0 160.66 204.51 13.59 o 4 8 0 314.43 331.68 19.12 o 5 8 0 2870.53 2898.06 121.65 o 6 8 0 2121.51 2236.38 127.75 o 7 8 0 166.37 175.86 14.88 o 8 8 0 204.05 221.11 26.16 o 9 8 0 458.89 446.34 35.73 o 10 8 0 29.13 26.19 11.57 o 1 9 0 2014.18 2273.24 128.94 o 2 9 0 5.23 23.68 6.36 o 3 9 0 447.98 496.44 26.84 o 4 9 0 3208.23 3303.00 163.47 o 5 9 0 1861.92 1890.76 95.21 o 6 9 0 165.09 168.33 15.02 o 7 9 0 28.90 35.87 8.94 o 8 9 0 0.78 -0.27 4.05 o 9 9 0 760.85 685.05 66.84 o 10 9 0 1122.87 1071.41 106.96 o 0 10 0 12547.08 13925.55 774.51 o 1 10 0 3792.54 4074.74 227.18 o 2 10 0 207.51 201.10 14.17 o 3 10 0 48.78 43.91 7.55 o 4 10 0 488.94 445.63 29.58 o 5 10 0 4978.47 5186.24 285.89 o 6 10 0 1880.78 1806.94 99.25 o 7 10 0 213.57 206.60 19.95 o 8 10 0 212.00 224.94 22.79 o 9 10 0 24.64 26.10 16.39 o 10 10 0 190.74 152.65 43.67 o 1 11 0 1420.55 1472.86 92.60 o 2 11 0 1034.34 1008.82 63.52 o 3 11 0 1588.60 1566.43 85.84 o 4 11 0 2097.83 2201.31 122.86 o 5 11 0 2236.27 2143.39 117.75 o 6 11 0 62.44 60.25 10.35 o 7 11 0 98.93 92.06 16.90 o 8 11 0 108.48 106.73 20.10 o 9 11 0 1022.59 1022.45 99.73 o 0 12 0 2831.70 2758.27 273.73 o 1 12 0 2068.04 2022.24 136.25 o 2 12 0 0.62 -2.89 4.80 o 3 12 0 86.92 99.26 13.47 o 4 12 0 115.61 118.16 14.13 o 5 12 0 1464.94 1529.57 95.67 o 6 12 0 690.11 653.27 44.79 o 7 12 0 38.18 48.19 12.10 o 8 12 0 74.41 85.46 17.71 o 9 12 0 67.90 75.47 21.90 o 1 13 0 228.20 228.75 17.44 o 2 13 0 44.69 53.32 13.58 o 3 13 0 126.93 151.22 16.80 o 4 13 0 939.29 916.72 62.06 o 5 13 0 121.26 114.03 14.10 o 6 13 0 60.99 66.52 12.26 o 7 13 0 67.17 83.52 16.38 o 8 13 0 39.75 36.63 15.68 o 0 14 0 1384.27 1397.58 211.26 o 1 14 0 2.77 -5.48 6.19 o 2 14 0 9.69 13.38 7.38 o 3 14 0 10.53 17.74 7.64 o 4 14 0 1.84 -6.61 6.61 o 5 14 0 148.04 163.84 22.66 o 6 14 0 78.18 58.58 13.80 o 7 14 0 16.18 26.39 10.92 o 8 14 0 12.60 12.09 13.61 o 1 15 0 162.63 165.64 20.29 o 2 15 0 110.44 109.38 16.49 o 3 15 0 36.67 32.47 10.07 o 4 15 0 287.83 343.85 32.79 o 5 15 0 245.98 253.76 32.35 o 6 15 0 37.06 14.60 10.69 o 7 15 0 11.08 -6.85 13.41 o 0 16 0 751.21 696.91 77.87 o 1 16 0 411.93 357.15 37.36 o 2 16 0 9.52 20.98 11.56 o 3 16 0 13.10 22.14 10.98 o 4 16 0 62.13 75.79 17.57 o 5 16 0 489.03 446.19 50.66 o 6 16 0 199.16 202.49 38.43 o 1 17 0 84.97 80.20 15.96 o 2 17 0 18.13 17.50 10.04 o 3 17 0 0.74 13.99 13.27 o 4 17 0 68.05 56.39 16.75 o 5 17 0 27.78 47.66 16.85 o 0 18 0 71.04 32.36 18.92 o 1 18 0 110.44 110.35 19.57 o 2 18 0 105.67 114.06 24.69 o 3 18 0 20.55 -1.61 9.77 o 4 18 0 109.45 85.93 23.51 o 1 19 0 15.30 24.64 15.02 o 2 19 0 312.59 283.19 36.10 o -11 1 1 4.23 10.09 10.06 o -10 1 1 40.74 77.10 21.70 o -9 1 1 359.91 309.40 26.68 o -8 1 1 90.58 107.65 21.62 o -7 1 1 326.00 306.27 17.15 o -6 1 1 109.52 122.92 10.58 o -5 1 1 1292.76 1286.93 51.65 o -4 1 1 0.85 9.69 3.05 o -3 1 1 3033.07 3047.36 106.30 o -2 1 1 3027.87 3054.66 50.99 o -1 1 1 51.91 60.55 2.47 o 0 1 1 483.27 450.38 12.19 o 1 1 1 3.59 19.27 2.33 o 2 1 1 2484.14 2663.87 97.39 o 3 1 1 3223.30 2980.36 157.83 o 4 1 1 4.31 5.05 1.64 o 5 1 1 345.01 360.31 13.45 o 6 1 1 276.12 281.79 12.46 o 7 1 1 316.08 290.47 14.53 o 8 1 1 310.84 289.51 20.72 o 9 1 1 118.70 112.74 11.18 o 10 1 1 30.10 30.60 11.78 o 11 1 1 7.58 32.52 26.45 o -11 2 1 47.02 33.53 17.72 o -10 2 1 20.52 39.04 34.28 o -9 2 1 34.55 42.03 12.55 o -8 2 1 277.16 257.11 33.73 o -7 2 1 152.47 162.57 10.81 o -6 2 1 335.74 318.56 14.26 o -5 2 1 441.10 419.30 17.16 o -4 2 1 27.19 30.88 2.93 o -3 2 1 103.35 89.32 6.29 o -2 2 1 219.11 216.93 7.77 o -1 2 1 839.58 946.70 17.53 o 0 2 1 2179.76 2221.78 44.53 o 1 2 1 1132.92 1185.16 37.54 o 2 2 1 990.41 1098.29 37.96 o 3 2 1 62.53 66.59 5.56 o 4 2 1 200.72 187.06 6.95 o 5 2 1 1141.72 1042.75 38.07 o 6 2 1 973.45 936.15 34.73 o 7 2 1 100.26 95.19 8.97 o 8 2 1 384.81 334.12 20.35 o 9 2 1 197.91 205.43 14.87 o 10 2 1 80.22 97.63 22.31 o 11 2 1 144.60 163.15 46.47 o -11 3 1 82.90 75.36 16.87 o -10 3 1 73.34 84.11 15.02 o -9 3 1 7.74 -0.56 9.00 o -8 3 1 19.91 18.60 7.76 o -7 3 1 0.08 -2.10 2.69 o -6 3 1 942.64 968.96 36.04 o -5 3 1 29.18 40.83 6.46 o -4 3 1 1175.59 1195.90 47.89 o -3 3 1 336.34 359.67 13.63 o -2 3 1 65.38 73.08 5.03 o -1 3 1 8.76 21.32 2.97 o 0 3 1 408.98 419.30 9.68 o 1 3 1 1595.91 1709.00 47.25 o 2 3 1 9.43 20.99 4.20 o 3 3 1 114.91 113.86 6.09 o 4 3 1 785.25 823.72 25.39 o 5 3 1 464.90 474.82 21.92 o 6 3 1 108.14 99.11 6.85 o 7 3 1 23.70 29.84 4.54 o 8 3 1 35.06 42.91 6.00 o 9 3 1 38.78 54.10 11.78 o 10 3 1 23.92 27.53 9.20 o 11 3 1 15.14 17.59 15.68 o -11 4 1 80.02 81.16 23.48 o -10 4 1 212.07 237.67 27.00 o -9 4 1 906.91 908.84 57.88 o -8 4 1 4.02 4.42 7.27 o -7 4 1 438.13 413.46 34.12 o -6 4 1 17.42 29.36 4.15 o -5 4 1 425.19 387.73 23.85 o -4 4 1 707.15 654.45 38.12 o -3 4 1 152.81 147.74 6.12 o -2 4 1 420.57 423.01 17.71 o -1 4 1 783.17 788.44 30.18 o 0 4 1 135.89 160.59 6.85 o 1 4 1 6.41 4.26 2.02 o 2 4 1 220.78 223.97 6.67 o 3 4 1 141.89 160.40 9.52 o 4 4 1 247.89 282.81 17.87 o 5 4 1 85.11 83.33 7.60 o 6 4 1 26.35 40.17 8.38 o 7 4 1 1008.41 984.41 42.82 o 8 4 1 5.10 7.79 4.52 o 9 4 1 145.96 141.92 12.82 o 10 4 1 17.99 21.47 9.43 o 11 4 1 12.61 16.03 19.75 o -11 5 1 211.98 208.40 60.54 o -10 5 1 277.26 247.19 26.42 o -9 5 1 249.40 264.10 25.57 o -8 5 1 294.43 276.66 38.80 o -7 5 1 26.71 37.31 7.44 o -6 5 1 463.43 493.51 54.68 o -5 5 1 3778.39 3959.53 161.18 o -4 5 1 3106.83 3463.95 123.18 o -3 5 1 2383.82 2488.47 86.43 o -2 5 1 2704.64 2728.90 76.62 o -1 5 1 765.53 799.97 27.52 o 0 5 1 4156.45 4956.01 140.65 o 1 5 1 3856.22 3890.70 141.60 o 2 5 1 5392.26 5830.85 151.65 o 3 5 1 2634.11 2813.69 81.93 o 4 5 1 71.82 64.05 4.84 o 5 5 1 0.36 1.69 2.61 o 6 5 1 751.57 681.18 32.04 o 7 5 1 121.53 134.31 11.28 o 8 5 1 325.23 335.86 23.37 o 9 5 1 294.36 296.40 23.23 o 10 5 1 3.23 2.42 5.97 o 11 5 1 10.46 -14.15 40.59 o -11 6 1 36.03 53.11 27.10 o -10 6 1 45.54 18.45 8.87 o -9 6 1 57.08 83.19 12.87 o -8 6 1 1451.63 1483.07 105.20 o -7 6 1 1086.56 1106.66 61.47 o -6 6 1 3311.10 3414.21 298.89 o -5 6 1 360.90 374.64 46.25 o -4 6 1 203.57 206.84 23.11 o -3 6 1 751.29 817.14 32.09 o -2 6 1 4357.37 4396.15 138.20 o -1 6 1 10386.90 10889.68 443.34 o 0 6 1 8589.23 9809.22 375.34 o 1 6 1 4198.37 4537.54 165.12 o 2 6 1 610.69 598.84 28.64 o 3 6 1 414.12 378.40 11.85 o 4 6 1 4481.31 4532.71 159.33 o 5 6 1 4865.01 5064.41 193.90 o 6 6 1 3761.18 3805.36 172.45 o 7 6 1 783.58 786.36 41.15 o 8 6 1 467.69 463.01 44.85 o 9 6 1 388.39 362.76 26.41 o 10 6 1 703.60 662.98 54.34 o -10 7 1 844.11 811.66 78.60 o -9 7 1 887.33 902.50 60.09 o -8 7 1 1289.56 1295.02 79.07 o -7 7 1 358.48 362.33 48.68 o -6 7 1 807.08 848.54 89.64 o -5 7 1 4681.49 5164.11 456.13 o -4 7 1 6030.33 6188.46 446.83 o -3 7 1 10556.86 11360.36 433.56 o -2 7 1 5511.71 5817.38 195.87 o -1 7 1 36.76 45.80 3.94 o 0 7 1 4967.26 6058.84 411.19 o 1 7 1 7262.54 8141.85 340.45 o 2 7 1 9545.60 9169.95 743.61 o 3 7 1 9752.60 10168.70 297.83 o 4 7 1 1415.15 1463.87 50.55 o 5 7 1 81.00 96.53 8.13 o 6 7 1 711.93 667.18 33.72 o 7 7 1 1285.76 1264.48 59.27 o 8 7 1 2031.71 2021.57 101.82 o 9 7 1 648.88 571.35 43.33 o 10 7 1 135.80 131.84 24.33 o -10 8 1 297.65 327.92 70.48 o -9 8 1 613.00 627.21 55.26 o -8 8 1 268.96 255.82 21.15 o -7 8 1 1905.00 2032.96 176.31 o -6 8 1 254.57 257.43 21.46 o -5 8 1 79.39 74.41 10.49 o -4 8 1 169.09 185.03 21.60 o -3 8 1 49.76 54.99 9.33 o -2 8 1 1902.85 2087.24 175.27 o -1 8 1 2340.01 2578.83 201.15 o 0 8 1 3445.76 3687.17 123.87 o 1 8 1 779.30 793.71 35.31 o 2 8 1 1709.53 1973.84 91.92 o 3 8 1 4.35 0.67 4.09 o 4 8 1 1512.86 1461.79 65.92 o 5 8 1 2415.95 2423.12 115.06 o 6 8 1 1341.77 1355.80 67.88 o 7 8 1 2404.68 2438.94 132.45 o 8 8 1 340.61 383.31 35.61 o 9 8 1 9.05 6.25 7.23 o 10 8 1 285.63 196.29 37.07 o -10 9 1 248.74 277.68 97.04 o -9 9 1 157.10 125.77 22.23 o -8 9 1 17.00 32.19 8.80 o -7 9 1 14.51 32.40 10.12 o -6 9 1 1743.93 1778.63 99.37 o -5 9 1 1539.60 1629.62 86.47 o -4 9 1 2192.98 2245.68 90.88 o -3 9 1 1013.94 995.54 50.16 o -2 9 1 509.71 498.74 24.43 o -1 9 1 303.39 294.09 13.53 o 0 9 1 1665.46 1714.24 117.17 o 1 9 1 1775.50 2009.74 92.04 o 2 9 1 1536.59 1558.16 129.11 o 3 9 1 838.42 838.60 39.26 o 4 9 1 897.12 898.85 45.68 o 5 9 1 163.50 179.73 15.20 o 6 9 1 2.56 4.66 5.16 o 7 9 1 48.64 52.60 11.86 o 8 9 1 112.06 132.45 21.27 o 9 9 1 358.07 332.46 33.35 o 10 9 1 91.56 95.36 23.87 o -10 10 1 458.65 491.09 189.38 o -9 10 1 547.13 509.49 47.12 o -8 10 1 755.44 791.68 80.19 o -7 10 1 437.61 451.83 32.36 o -6 10 1 532.29 589.69 37.81 o -5 10 1 128.82 126.97 14.10 o -4 10 1 381.57 368.85 25.59 o -3 10 1 187.87 151.11 20.20 o -2 10 1 937.55 940.90 48.04 o -1 10 1 3979.61 4091.21 152.76 o 0 10 1 244.00 236.51 18.13 o 1 10 1 1197.33 1277.60 61.32 o 2 10 1 693.40 733.50 38.97 o 3 10 1 0.41 -4.30 4.63 o 4 10 1 833.45 901.68 49.83 o 5 10 1 1053.62 1038.76 57.89 o 6 10 1 1530.45 1522.58 86.56 o 7 10 1 843.56 783.55 60.96 o 8 10 1 737.40 927.75 106.01 o 9 10 1 12.08 14.59 11.58 o -9 11 1 670.05 568.92 88.85 o -8 11 1 866.01 813.75 70.53 o -7 11 1 53.93 54.18 11.71 o -6 11 1 704.57 713.45 47.33 o -5 11 1 5030.80 5503.07 323.32 o -4 11 1 4104.17 3987.21 256.73 o -3 11 1 6450.11 6730.54 368.45 o -2 11 1 3295.83 3355.31 167.98 o -1 11 1 33.28 65.82 13.31 o 0 11 1 3786.44 3793.64 327.00 o 1 11 1 5619.64 6098.15 320.45 o 2 11 1 6016.93 6222.84 328.62 o 3 11 1 6783.94 7124.62 402.78 o 4 11 1 513.82 633.90 43.39 o 5 11 1 15.49 15.90 7.08 o 6 11 1 819.46 849.03 57.64 o 7 11 1 639.65 650.12 52.68 o 8 11 1 1360.93 1348.47 109.96 o 9 11 1 643.91 633.85 74.21 o -9 12 1 297.51 235.95 45.08 o -8 12 1 782.51 802.26 69.39 o -7 12 1 2854.52 3043.77 209.98 o -6 12 1 2131.78 2190.71 137.73 o -5 12 1 621.72 614.40 43.55 o -4 12 1 98.45 111.79 16.13 o -3 12 1 620.37 613.64 41.05 o -2 12 1 4294.84 4323.44 253.56 o -1 12 1 6887.75 7441.63 393.93 o 0 12 1 8461.35 8996.07 470.25 o 1 12 1 2171.82 2051.74 198.92 o 2 12 1 765.52 825.74 53.80 o 3 12 1 280.77 302.05 23.38 o 4 12 1 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