#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/77/2017729.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_2017729_Fobs loop_ _publ_author_name 'Zhao, Min Min' 'Qu, Zhi Rong' _publ_section_title ; Propane-1,3-diaminium tetrachloridozincate(II) 18-crown-6 clathrate ; _journal_coeditor_code SQ3249 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m188 _journal_page_last m190 _journal_volume 66 _journal_year 2010 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 9.1341 _cell_length_b 9.8619 _cell_length_c 27.8102 _exptl_crystal_F_000 1144.00 _reflns_d_resolution_high 0.7700 _[local]_cod_data_source_file sq3249Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 262.39 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' 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 12985.22 12885.91 115.84 o 4 0 0 22781.97 23117.56 362.45 o 6 0 0 1971.21 1882.75 54.22 o 8 0 0 18349.36 19103.08 192.25 o 10 0 0 1650.41 1771.75 188.74 o 1 1 0 1713.43 1124.48 66.27 o 2 1 0 7472.24 7573.38 93.31 o 3 1 0 1414.16 1346.78 28.70 o 4 1 0 4349.90 4427.17 83.61 o 5 1 0 1557.61 1488.21 61.80 o 6 1 0 12005.55 11717.63 239.26 o 7 1 0 168.44 174.34 21.07 o 8 1 0 587.58 587.96 48.82 o 9 1 0 122.31 132.19 20.36 o 10 1 0 5193.40 5510.02 488.04 o 11 1 0 8.71 19.32 28.53 o 0 2 0 1357.64 1478.96 41.20 o 1 2 0 26472.75 27399.38 359.27 o 2 2 0 280.47 231.44 13.02 o 3 2 0 9.94 10.89 3.67 o 4 2 0 2372.33 2328.68 64.64 o 5 2 0 2559.78 2375.08 46.65 o 6 2 0 25.39 26.48 6.38 o 7 2 0 91.83 97.23 11.37 o 8 2 0 219.03 237.58 23.93 o 9 2 0 797.72 794.88 67.14 o 10 2 0 11.58 -17.89 38.96 o 11 2 0 54.80 47.01 34.05 o 1 3 0 3869.70 3811.13 35.41 o 2 3 0 652.47 600.21 16.53 o 3 3 0 7.22 22.78 6.35 o 4 3 0 1094.66 1090.17 60.87 o 5 3 0 3327.98 3284.13 56.13 o 6 3 0 2343.41 2258.06 46.35 o 7 3 0 515.19 548.64 47.57 o 8 3 0 245.77 237.00 31.72 o 9 3 0 282.53 254.56 43.14 o 10 3 0 13.41 32.64 17.43 o 11 3 0 813.14 800.44 165.02 o 0 4 0 10.88 22.06 9.58 o 1 4 0 13133.30 13926.20 192.54 o 2 4 0 10167.83 10051.74 127.45 o 3 4 0 185.51 203.61 17.28 o 4 4 0 7.87 7.50 7.62 o 5 4 0 456.15 430.09 40.82 o 6 4 0 796.33 789.48 49.31 o 7 4 0 3654.75 3702.21 133.29 o 8 4 0 4.19 11.80 13.86 o 9 4 0 1137.19 1244.57 111.18 o 10 4 0 1329.45 1365.81 149.29 o 11 4 0 66.57 77.49 26.70 o 1 5 0 10.88 19.30 6.53 o 2 5 0 471.82 431.88 25.64 o 3 5 0 2314.63 2397.67 55.82 o 4 5 0 8129.06 7905.54 258.12 o 5 5 0 125.50 106.45 16.25 o 6 5 0 392.67 431.79 48.67 o 7 5 0 758.55 804.46 81.75 o 8 5 0 2718.51 2679.72 128.75 o 9 5 0 67.44 62.13 18.36 o 10 5 0 26.74 24.99 15.83 o 0 6 0 4204.32 4453.44 224.72 o 1 6 0 1931.20 1969.02 51.72 o 2 6 0 926.22 919.37 55.00 o 3 6 0 8550.92 8765.83 173.27 o 4 6 0 859.88 864.79 83.70 o 5 6 0 1102.09 1113.25 74.98 o 6 6 0 1104.82 1060.66 78.38 o 7 6 0 51.33 71.33 30.26 o 8 6 0 121.23 88.97 23.24 o 9 6 0 121.48 80.86 48.06 o 10 6 0 72.19 94.57 40.02 o 1 7 0 497.57 586.97 53.46 o 2 7 0 627.57 577.12 52.93 o 3 7 0 282.22 226.14 25.73 o 4 7 0 1009.28 1007.61 53.31 o 5 7 0 93.00 113.05 18.36 o 6 7 0 11.39 34.30 23.39 o 7 7 0 4217.01 4161.73 245.45 o 8 7 0 41.69 136.35 39.41 o 9 7 0 2269.86 2586.45 1116.02 o 0 8 0 1995.80 1856.65 164.81 o 1 8 0 7201.19 7838.04 299.87 o 2 8 0 313.71 364.57 56.83 o 3 8 0 7481.27 7547.88 280.78 o 4 8 0 2.80 12.43 12.15 o 5 8 0 3.52 33.74 19.15 o 6 8 0 35.00 49.12 13.81 o 7 8 0 63.76 87.49 34.28 o 8 8 0 291.05 317.74 43.71 o 9 8 0 658.77 647.67 107.13 o 1 9 0 24.90 51.44 29.58 o 2 9 0 1386.77 1355.49 99.84 o 3 9 0 687.94 823.60 68.94 o 4 9 0 157.58 259.07 80.08 o 5 9 0 1671.94 1736.50 88.94 o 6 9 0 569.37 628.14 77.71 o 7 9 0 538.35 599.66 101.44 o 8 9 0 432.85 399.56 83.30 o 0 10 0 578.04 551.40 64.84 o 1 10 0 177.49 168.73 24.58 o 2 10 0 2556.16 2479.72 90.37 o 3 10 0 625.34 875.18 89.76 o 4 10 0 353.89 369.40 53.89 o 5 10 0 466.30 391.57 53.12 o 6 10 0 0.25 40.53 19.03 o 7 10 0 718.98 775.29 124.15 o 1 11 0 361.90 437.64 53.41 o 2 11 0 39.40 14.15 17.51 o 3 11 0 348.10 339.18 49.12 o 4 11 0 16.34 38.12 18.74 o 5 11 0 270.93 215.20 46.71 o 6 11 0 10.23 32.08 20.33 o 0 12 0 15.89 16.17 25.10 o 1 12 0 4.13 40.64 16.62 o 2 12 0 806.84 728.80 74.83 o 3 12 0 12.55 36.76 72.45 o 4 12 0 87.31 100.47 25.69 o 1 0 1 12397.37 -1.48 7.91 o 2 0 1 7058.28 7449.36 58.76 o 3 0 1 10.17 9.24 7.01 o 4 0 1 7584.81 7656.54 84.78 o 5 0 1 10119.89 10374.64 139.40 o 6 0 1 4867.77 4907.80 81.14 o 7 0 1 177.85 203.64 24.05 o 8 0 1 2048.05 2059.01 75.55 o 9 0 1 10.64 27.14 18.50 o 10 0 1 126.60 153.18 35.14 o 11 0 1 4.43 16.88 29.59 o -11 1 1 2146.47 2323.10 206.59 o -10 1 1 251.59 292.21 50.39 o -9 1 1 1554.24 1638.78 58.75 o -8 1 1 2098.98 2169.46 67.03 o -7 1 1 2749.35 2869.13 93.12 o -6 1 1 5354.34 5305.49 85.74 o -5 1 1 4361.70 4410.42 57.24 o -4 1 1 9760.55 9701.64 106.71 o -3 1 1 671.39 674.61 16.56 o -2 1 1 30952.85 32043.48 462.15 o -1 1 1 7050.11 6834.36 108.18 o 0 1 1 806.79 0.30 8.99 o 1 1 1 7040.61 6755.58 197.68 o 2 1 1 30590.13 31336.29 311.62 o 3 1 1 537.73 527.68 12.41 o 4 1 1 9364.89 9361.51 103.48 o 5 1 1 4360.87 4451.73 57.00 o 6 1 1 5325.25 5347.96 97.50 o 7 1 1 3214.31 3281.08 97.85 o 8 1 1 2051.65 2015.67 37.17 o 9 1 1 1615.42 1637.61 59.57 o 10 1 1 259.28 291.83 57.57 o 11 1 1 2080.65 2321.12 202.77 o -11 2 1 156.73 173.35 51.99 o -10 2 1 1324.66 1417.40 102.61 o -9 2 1 76.62 69.87 19.41 o -8 2 1 179.66 172.64 19.34 o -7 2 1 512.12 484.21 39.82 o -6 2 1 5659.03 5590.61 93.53 o -5 2 1 7171.24 6920.37 87.27 o -4 2 1 4534.64 4619.36 61.26 o -3 2 1 2964.84 3166.39 55.69 o -2 2 1 725.76 759.70 16.56 o -1 2 1 969.01 1070.32 23.52 o 0 2 1 7346.31 7285.23 47.40 o 1 2 1 955.51 1093.93 29.31 o 2 2 1 778.56 828.73 19.51 o 3 2 1 3284.37 3439.92 34.29 o 4 2 1 4142.58 4146.40 68.69 o 5 2 1 6894.10 6756.73 85.07 o 6 2 1 5803.15 5747.33 104.49 o 7 2 1 584.12 572.79 41.20 o 8 2 1 238.98 213.53 24.67 o 9 2 1 123.77 152.38 29.22 o 10 2 1 1546.47 1960.77 418.30 o 11 2 1 132.38 142.42 45.86 o -11 3 1 108.30 56.57 36.85 o -10 3 1 2155.28 2220.16 105.80 o -9 3 1 306.06 271.52 41.95 o -8 3 1 393.26 388.24 50.89 o -7 3 1 269.80 241.20 19.92 o -6 3 1 1362.13 1316.42 60.85 o -5 3 1 4511.85 4454.73 69.53 o -4 3 1 2994.11 2953.18 55.64 o -3 3 1 305.22 314.60 15.20 o -2 3 1 501.95 524.40 14.89 o -1 3 1 5009.93 4922.84 48.91 o 0 3 1 10480.34 10594.27 82.37 o 1 3 1 5038.68 4837.03 45.04 o 2 3 1 613.00 649.28 18.31 o 3 3 1 442.09 453.22 16.81 o 4 3 1 3061.88 2902.87 92.04 o 5 3 1 4801.65 4634.04 85.49 o 6 3 1 1591.57 1498.05 79.54 o 7 3 1 231.01 272.56 28.66 o 8 3 1 231.20 250.95 35.43 o 9 3 1 332.51 327.31 44.02 o 10 3 1 2031.73 2173.63 101.64 o 11 3 1 65.39 55.44 21.08 o -11 4 1 182.25 153.16 38.13 o -10 4 1 68.81 76.23 23.64 o -9 4 1 236.58 260.32 47.09 o -8 4 1 1912.93 1976.77 83.45 o -7 4 1 384.38 351.73 44.35 o -6 4 1 1114.09 1114.48 47.60 o -5 4 1 1257.63 1254.08 67.26 o -4 4 1 681.91 728.78 86.51 o -3 4 1 2056.20 2051.59 62.77 o -2 4 1 250.33 276.31 12.87 o -1 4 1 478.05 494.25 16.24 o 0 4 1 14437.96 14014.17 177.00 o 1 4 1 716.76 749.65 26.71 o 2 4 1 333.49 348.43 15.72 o 3 4 1 1819.08 1768.57 60.07 o 4 4 1 658.62 671.48 39.51 o 5 4 1 1041.68 1018.89 75.25 o 6 4 1 1087.37 1064.78 49.18 o 7 4 1 496.76 505.24 84.80 o 8 4 1 2227.66 2311.89 96.51 o 9 4 1 168.63 211.75 33.44 o 10 4 1 31.59 55.92 20.99 o 11 4 1 146.07 141.53 30.35 o -10 5 1 716.01 688.90 58.81 o -9 5 1 575.29 604.82 75.47 o -8 5 1 1290.07 1297.05 69.36 o -7 5 1 1157.48 1125.36 81.24 o -6 5 1 10.21 10.02 7.61 o -5 5 1 4531.71 4514.50 156.76 o -4 5 1 459.41 386.82 41.66 o -3 5 1 7530.28 7658.89 105.46 o -2 5 1 1883.32 1832.39 70.96 o -1 5 1 2098.03 2156.09 63.44 o 0 5 1 11691.24 12939.49 202.01 o 1 5 1 1964.31 2043.17 53.91 o 2 5 1 1551.54 1510.57 74.16 o 3 5 1 6911.99 6933.37 188.12 o 4 5 1 395.70 397.51 50.82 o 5 5 1 4694.11 4688.14 166.01 o 6 5 1 20.06 37.13 12.30 o 7 5 1 1397.48 1342.49 99.06 o 8 5 1 1341.59 1294.92 72.69 o 9 5 1 654.76 625.60 56.45 o 10 5 1 642.62 576.70 93.37 o -10 6 1 1208.48 1247.85 107.75 o -9 6 1 207.04 232.97 36.21 o -8 6 1 147.50 146.52 35.67 o -7 6 1 1307.14 1396.83 68.68 o -6 6 1 1427.45 1484.24 120.47 o -5 6 1 2104.90 2250.02 95.73 o -4 6 1 366.04 396.95 51.78 o -3 6 1 2097.17 2193.70 55.81 o -2 6 1 7434.85 7171.81 205.81 o -1 6 1 664.73 627.01 46.41 o 0 6 1 257.57 155.29 60.08 o 1 6 1 733.56 668.94 44.06 o 2 6 1 7350.58 7358.64 133.99 o 3 6 1 2265.13 2318.12 54.91 o 4 6 1 512.50 596.44 84.16 o 5 6 1 2256.31 2470.02 115.44 o 6 6 1 1297.47 1234.76 72.77 o 7 6 1 1197.02 1194.30 63.97 o 8 6 1 192.78 229.43 43.74 o 9 6 1 154.53 100.03 25.21 o 10 6 1 1069.98 900.63 175.77 o -9 7 1 320.67 311.14 73.29 o -8 7 1 3199.55 3193.27 309.21 o -7 7 1 211.82 135.39 48.57 o -6 7 1 469.57 509.63 66.60 o -5 7 1 2270.70 2154.12 153.68 o -4 7 1 1139.57 1132.41 70.90 o -3 7 1 1213.62 1221.69 45.52 o -2 7 1 188.51 201.54 26.61 o -1 7 1 1468.40 1463.88 94.43 o 0 7 1 21.43 24.89 11.24 o 1 7 1 1373.61 1317.17 88.51 o 2 7 1 159.52 160.43 28.60 o 3 7 1 1327.00 1271.99 59.04 o 4 7 1 1093.58 1192.84 57.17 o 5 7 1 2197.43 2281.38 92.05 o 6 7 1 527.64 555.82 88.10 o 7 7 1 144.64 188.59 44.44 o 8 7 1 3275.78 3372.46 279.31 o 9 7 1 317.17 295.74 59.36 o -9 8 1 653.66 632.44 137.16 o -8 8 1 88.41 52.82 28.51 o -7 8 1 1873.33 1972.93 104.86 o -6 8 1 2.54 -2.25 38.08 o -5 8 1 1002.42 1025.14 78.10 o -4 8 1 1140.66 1107.84 66.26 o -3 8 1 2581.87 2614.18 134.77 o -2 8 1 6559.30 6650.72 260.20 o -1 8 1 412.17 432.78 41.10 o 0 8 1 806.97 931.72 110.08 o 1 8 1 376.02 667.83 132.04 o 2 8 1 6564.39 6948.63 351.02 o 3 8 1 2673.25 2871.12 99.30 o 4 8 1 984.30 1012.64 73.66 o 5 8 1 958.63 923.32 67.31 o 6 8 1 5.03 74.53 38.26 o 7 8 1 1941.10 2099.42 138.11 o 8 8 1 77.75 85.85 31.11 o 9 8 1 721.41 637.80 121.10 o -8 9 1 1717.41 1681.12 129.09 o -7 9 1 1222.19 1129.93 150.70 o -6 9 1 916.97 901.60 88.90 o -5 9 1 255.54 253.26 55.82 o -4 9 1 5099.72 5175.18 221.86 o -3 9 1 3043.26 3015.45 122.17 o -2 9 1 1459.48 1353.59 64.35 o -1 9 1 2373.81 2467.14 117.91 o 0 9 1 61.64 68.02 15.52 o 1 9 1 2223.09 2238.68 114.13 o 2 9 1 1499.38 1511.11 100.52 o 3 9 1 3118.23 3137.89 106.63 o 4 9 1 5243.43 5476.47 235.42 o 5 9 1 208.05 251.96 47.09 o 6 9 1 1009.93 1057.28 112.58 o 7 9 1 1231.98 1154.56 100.34 o 8 9 1 1681.18 1805.83 146.92 o -7 10 1 176.10 140.69 32.22 o -6 10 1 365.20 376.24 51.55 o -5 10 1 183.86 236.48 35.25 o -4 10 1 145.37 129.65 31.60 o -3 10 1 1926.36 2036.08 113.89 o -2 10 1 718.49 647.25 88.66 o -1 10 1 441.58 435.14 42.09 o 0 10 1 6.54 18.23 11.27 o 1 10 1 581.98 624.66 44.69 o 2 10 1 643.37 711.09 92.08 o 3 10 1 1834.63 1988.48 106.33 o 4 10 1 92.81 72.39 23.06 o 5 10 1 138.99 147.99 38.03 o 6 10 1 283.33 283.43 52.28 o 7 10 1 195.77 120.23 43.67 o -6 11 1 58.52 62.21 21.33 o -5 11 1 8.82 3.30 15.86 o -4 11 1 376.62 391.17 57.81 o -3 11 1 84.80 70.55 24.57 o -2 11 1 289.71 268.82 37.10 o -1 11 1 281.18 244.95 47.17 o 0 11 1 266.82 186.08 27.75 o 1 11 1 321.51 353.51 66.92 o 2 11 1 204.99 214.35 39.96 o 3 11 1 105.74 115.91 25.70 o 4 11 1 454.28 518.57 73.51 o 5 11 1 16.06 19.60 15.67 o 6 11 1 55.81 77.75 26.34 o -4 12 1 339.69 330.36 58.72 o -3 12 1 1119.80 1042.71 133.03 o -2 12 1 293.58 288.00 66.94 o -1 12 1 84.08 65.41 23.69 o 0 12 1 288.79 254.15 52.04 o 1 12 1 70.40 51.94 17.16 o 2 12 1 258.73 129.22 38.57 o 3 12 1 940.89 926.90 99.25 o 4 12 1 412.18 439.61 71.23 o 1 0 2 2146.89 325.92 43.85 o 2 0 2 35012.05 34496.98 704.96 o 3 0 2 13317.62 13015.65 95.87 o 4 0 2 524.75 528.82 16.73 o 5 0 2 31134.76 32631.03 461.24 o 6 0 2 497.44 530.01 38.31 o 7 0 2 3442.95 3509.98 114.52 o 8 0 2 520.82 560.31 47.08 o 9 0 2 3925.31 4308.00 139.91 o 10 0 2 90.19 108.40 33.98 o 11 0 2 1024.84 1035.23 111.42 o -11 1 2 480.42 443.67 100.74 o -10 1 2 821.95 859.96 65.67 o -9 1 2 513.57 507.27 34.59 o -8 1 2 1078.04 1021.57 57.67 o -7 1 2 170.79 182.92 22.87 o -6 1 2 168.07 180.12 21.57 o -5 1 2 8635.54 8541.45 107.12 o -4 1 2 637.31 635.39 21.63 o -3 1 2 2247.82 2196.73 42.34 o -2 1 2 1486.60 1602.36 32.37 o -1 1 2 16798.98 17273.07 201.02 o 0 1 2 2605.08 87.71 27.71 o 1 1 2 17175.27 17214.56 124.43 o 2 1 2 1165.36 1278.80 33.75 o 3 1 2 2306.46 2288.51 45.05 o 4 1 2 685.77 676.70 20.83 o 5 1 2 8901.08 8830.52 120.01 o 6 1 2 254.37 294.16 27.78 o 7 1 2 121.19 121.07 14.60 o 8 1 2 1201.85 1219.08 78.51 o 9 1 2 531.98 519.87 38.18 o 10 1 2 737.87 624.11 112.97 o 11 1 2 519.10 477.86 109.00 o -11 2 2 654.94 668.16 128.11 o -10 2 2 2667.99 2605.98 198.67 o -9 2 2 975.05 937.79 62.34 o -8 2 2 1225.33 1169.45 64.33 o -7 2 2 1614.31 1578.01 49.26 o -6 2 2 2615.25 2598.14 55.01 o -5 2 2 3085.56 2912.69 42.39 o -4 2 2 616.33 643.98 21.97 o -3 2 2 25.26 29.43 6.82 o -2 2 2 16775.97 17590.30 229.67 o -1 2 2 3583.17 3647.73 44.63 o 0 2 2 3294.20 3521.26 26.49 o 1 2 2 3160.09 3231.76 44.82 o 2 2 2 17452.54 17908.63 175.95 o 3 2 2 6.77 6.46 4.14 o 4 2 2 869.20 886.53 38.72 o 5 2 2 3293.49 3190.35 49.67 o 6 2 2 2191.21 2179.88 70.26 o 7 2 2 1628.47 1640.16 53.73 o 8 2 2 1672.72 1644.52 90.83 o 9 2 2 1081.17 1120.28 93.89 o 10 2 2 2486.67 2684.30 218.09 o 11 2 2 730.38 783.58 95.48 o -11 3 2 406.55 360.84 83.69 o -10 3 2 107.58 100.83 23.81 o -9 3 2 859.32 846.45 70.37 o -8 3 2 1208.18 1293.16 84.17 o -7 3 2 510.86 542.81 63.64 o -6 3 2 542.11 571.37 47.32 o -5 3 2 1348.32 1301.41 77.68 o -4 3 2 1767.04 1791.48 67.81 o -3 3 2 54.62 52.52 5.76 o -2 3 2 3055.76 3067.57 49.43 o -1 3 2 10439.89 10654.90 84.96 o 0 3 2 120.58 105.80 9.34 o 1 3 2 10620.59 10934.27 103.53 o 2 3 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