#------------------------------------------------------------------------------ #$Date: 2016-04-02 20:34:23 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180770 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/00/91/2009106.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_2009106_Fobs loop_ _publ_author_name 'Coles, S. J.' 'Hursthouse, M. B.' 'Kelly, D. G.' _publ_section_title ; The salt of the di-\m-chloro-bis[tetrachlorozirconium(IV)] anion with protonated 1,3,5-trimethoxybenzene as cation ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1789 _journal_page_last 1791 _journal_volume 55 _journal_year 1999 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 110.079 _cell_angle_gamma 90.000 _cell_length_a 11.9055 _cell_length_b 9.9448 _cell_length_c 14.8508 _exptl_crystal_F_000 860.00 _reflns_d_resolution_high 1.0398 _cod_data_source_file cf1324sup2.hkl _cod_data_source_block s92 #BEGIN Tags that were not found in dictionaries: _shelx_title ' 96SRC232 P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 287.99 _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+1/2, -z+1/2' '-x, -y, -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 0 306.87 223.80 39.08 o 4 0 0 58950.34 64396.50 809.65 o 6 0 0 1462.24 1340.91 186.19 o 8 0 0 1475.43 1141.41 230.35 o 1 1 0 10940.16 12179.41 156.80 o 2 1 0 6572.70 7091.17 181.57 o 3 1 0 1327.44 1260.67 55.31 o 4 1 0 7885.95 8747.07 642.39 o 5 1 0 9827.74 9747.58 1552.22 o 6 1 0 2361.04 2298.48 94.31 o 7 1 0 393.03 500.24 60.92 o 8 1 0 1321.28 1376.11 86.80 o 9 1 0 3954.79 4014.30 296.15 o 10 1 0 615.57 616.12 152.65 o 0 2 0 14515.61 12460.03 2614.61 o 1 2 0 36195.64 39316.79 584.80 o 2 2 0 335.38 369.23 35.01 o 3 2 0 66.16 53.78 67.80 o 4 2 0 4745.62 4925.52 245.06 o 5 2 0 11495.72 13441.02 215.26 o 6 2 0 381.33 405.78 57.57 o 7 2 0 570.25 544.30 64.40 o 8 2 0 173.69 141.01 45.28 o 9 2 0 2840.12 2669.10 238.76 o 10 2 0 8.74 96.99 286.13 o 1 3 0 10572.19 10991.79 195.72 o 2 3 0 14393.97 14501.28 643.33 o 3 3 0 1116.40 1175.20 67.16 o 4 3 0 1436.98 1344.51 75.95 o 5 3 0 2217.61 2112.88 97.07 o 6 3 0 2839.31 2903.25 118.12 o 7 3 0 14.50 24.10 175.23 o 8 3 0 67.99 91.57 60.20 o 9 3 0 1007.11 984.34 133.95 o 10 3 0 4519.29 4509.70 269.01 o 0 4 0 3529.67 8255.59 5634.95 o 1 4 0 8339.06 8557.81 261.91 o 2 4 0 2908.55 2831.83 127.48 o 3 4 0 1985.48 1831.38 81.43 o 4 4 0 178.74 213.69 52.87 o 5 4 0 6819.51 7280.49 178.30 o 6 4 0 5121.94 5283.91 167.25 o 7 4 0 3566.54 3907.13 163.20 o 8 4 0 259.57 228.51 68.08 o 9 4 0 2157.21 1991.56 185.59 o 1 5 0 4080.63 4199.61 239.01 o 2 5 0 6768.58 6811.02 173.53 o 3 5 0 1508.62 1467.54 72.82 o 4 5 0 663.95 592.65 68.72 o 5 5 0 1907.05 1882.41 109.44 o 6 5 0 5934.60 6014.90 188.91 o 8 5 0 12.58 170.07 101.55 o 9 5 0 8.55 57.17 439.48 o 0 6 0 40188.83 44998.01 933.31 o 1 6 0 1287.21 1313.01 73.58 o 2 6 0 25.30 91.32 77.64 o 3 6 0 5970.71 5748.44 264.73 o 4 6 0 17547.03 17969.94 1273.86 o 5 6 0 233.02 300.68 62.21 o 6 6 0 1143.41 1140.48 107.37 o 7 6 0 1825.32 1931.74 131.20 o 8 6 0 2329.92 2518.41 153.51 o 1 7 0 2845.83 2773.39 228.28 o 2 7 0 93.57 87.04 39.50 o 3 7 0 2668.90 2891.00 161.82 o 4 7 0 2917.48 3174.35 188.53 o 5 7 0 1557.07 1520.66 140.46 o 6 7 0 249.25 355.55 188.48 o 7 7 0 1124.08 1276.75 143.06 o 1 8 0 1637.59 1674.20 230.69 o 2 8 0 1144.68 1070.22 205.79 o 3 8 0 394.74 342.75 136.30 o 4 8 0 410.52 457.00 97.52 o 5 8 0 3102.89 3353.51 205.26 o 2 9 0 2299.51 2265.37 397.32 o 3 9 0 116.02 137.00 165.49 o -11 0 1 1167.50 928.00 287.14 o -9 0 1 1788.50 1605.70 282.55 o -7 0 1 5560.86 4959.68 361.15 o -5 0 1 33000.68 32545.62 622.90 o -3 0 1 82935.98 91504.37 762.41 o -1 0 1 8670.42 8933.64 262.42 o 1 0 1 44216.05 49025.14 3124.14 o 3 0 1 26.95 28.04 367.14 o 5 0 1 20489.21 22912.47 617.47 o 7 0 1 18.41 4.78 3408.14 o 9 0 1 7175.04 7074.88 512.22 o -10 1 1 105.18 132.84 186.65 o -9 1 1 5346.59 5745.45 318.97 o -8 1 1 394.21 481.03 128.38 o -7 1 1 182.90 137.98 70.91 o -6 1 1 622.03 495.37 66.65 o -5 1 1 10225.19 10058.78 1233.87 o -4 1 1 13599.30 15450.18 2505.47 o -3 1 1 627.36 643.37 27.88 o -2 1 1 8.60 54.85 34.11 o -1 1 1 543.44 542.58 20.51 o 0 1 1 12326.46 12965.56 124.27 o 1 1 1 16.34 61.67 49.41 o 2 1 1 959.81 872.87 77.13 o 3 1 1 1381.87 1444.29 111.29 o 4 1 1 16629.11 17669.14 850.52 o 5 1 1 1381.12 1431.07 138.81 o 6 1 1 88.89 96.92 148.17 o 7 1 1 1248.83 1216.41 157.25 o 8 1 1 2426.57 2566.15 209.60 o 9 1 1 770.99 731.28 142.35 o 10 1 1 1467.33 1347.83 225.22 o -10 2 1 4512.24 4376.63 307.35 o -9 2 1 5277.89 5262.23 314.80 o -8 2 1 3554.33 3471.58 241.01 o -7 2 1 80.77 71.86 33.60 o -6 2 1 8980.30 10454.77 620.49 o -5 2 1 8597.79 10227.92 1017.72 o -4 2 1 13429.29 14636.22 713.74 o -3 2 1 1382.22 1470.96 60.80 o -2 2 1 3329.77 3833.72 274.90 o -1 2 1 1968.82 1868.41 72.25 o 0 2 1 1979.85 1778.90 151.91 o 1 2 1 4520.39 4477.03 216.81 o 2 2 1 1483.64 1426.04 63.86 o 3 2 1 5181.45 5250.19 338.86 o 4 2 1 185.28 185.94 39.64 o 5 2 1 4814.53 5123.31 159.34 o 6 2 1 2803.08 2922.23 133.36 o 7 2 1 1307.47 1299.80 111.69 o 8 2 1 815.24 747.42 82.39 o 9 2 1 3853.75 3589.65 282.90 o 10 2 1 124.93 137.88 231.97 o -10 3 1 132.60 173.75 161.71 o -9 3 1 5847.22 6159.85 323.77 o -8 3 1 21.99 13.88 74.17 o -7 3 1 1324.90 1324.28 91.37 o -6 3 1 4736.48 4891.82 182.50 o -5 3 1 259.38 199.20 43.47 o -4 3 1 6.98 60.51 119.92 o -3 3 1 3016.35 3294.02 367.17 o -2 3 1 587.05 522.69 28.74 o -1 3 1 23392.13 25992.25 296.51 o 0 3 1 12071.26 12014.37 1292.21 o 1 3 1 2276.02 2104.05 52.23 o 2 3 1 155.23 114.59 32.78 o 3 3 1 3194.85 3044.91 96.00 o 4 3 1 61.06 98.86 95.48 o 5 3 1 1747.50 1688.82 93.81 o 6 3 1 1444.71 1460.00 97.06 o 7 3 1 7042.59 7533.71 199.47 o 8 3 1 0.56 2.30 7559.54 o 9 3 1 853.95 835.98 138.58 o -10 4 1 4858.62 4511.66 266.18 o -9 4 1 49.52 87.62 326.49 o -8 4 1 1670.98 1601.61 147.18 o -7 4 1 2489.40 2572.89 132.58 o -6 4 1 6420.81 6949.98 202.11 o -5 4 1 3450.42 3424.92 111.88 o -4 4 1 5258.96 5379.70 158.85 o -3 4 1 0.94 67.47 130.72 o -2 4 1 10818.42 11018.05 543.49 o -1 4 1 611.60 604.76 65.05 o 0 4 1 507.96 460.78 30.74 o 1 4 1 571.63 558.28 30.58 o 2 4 1 9886.71 11031.22 413.04 o 3 4 1 95.12 113.52 55.27 o 4 4 1 485.35 408.57 63.08 o 5 4 1 120.04 84.53 52.98 o 6 4 1 3362.67 3498.75 142.83 o 7 4 1 369.20 415.84 69.33 o 8 4 1 115.09 140.39 90.47 o 9 4 1 95.51 135.15 166.24 o -9 5 1 3753.84 3801.59 229.96 o -8 5 1 1297.14 1305.98 115.72 o -7 5 1 59.01 45.03 137.92 o -6 5 1 8874.40 9867.14 247.77 o -5 5 1 7414.06 7246.85 175.44 o -4 5 1 636.82 649.74 60.45 o -3 5 1 788.55 768.52 50.87 o -2 5 1 5407.43 4924.23 161.67 o -1 5 1 10776.40 12889.12 770.59 o 0 5 1 155.08 125.97 24.13 o 1 5 1 5073.51 4510.47 655.82 o 2 5 1 8261.76 8595.09 142.25 o 3 5 1 6571.94 6371.96 275.54 o 4 5 1 1417.85 1500.43 90.69 o 5 5 1 822.33 707.13 85.32 o 6 5 1 1309.21 1333.40 104.23 o 7 5 1 2268.19 2293.03 139.28 o 8 5 1 5564.27 5922.88 221.09 o -8 6 1 1.95 81.93 124.11 o -7 6 1 4716.34 5025.58 196.87 o -6 6 1 1194.23 1192.47 103.80 o -5 6 1 1770.18 1743.76 106.03 o -4 6 1 215.89 288.59 56.52 o -3 6 1 33400.01 34669.02 2089.03 o -2 6 1 14035.83 14048.97 382.86 o -1 6 1 15470.12 16185.75 358.33 o 0 6 1 360.26 239.61 180.86 o 1 6 1 29661.32 34745.44 1188.01 o 2 6 1 6148.81 5404.83 428.90 o 3 6 1 2683.71 2709.25 119.82 o 4 6 1 25.00 59.36 142.01 o 5 6 1 516.94 543.95 74.22 o 6 6 1 590.49 602.33 90.07 o 7 6 1 636.92 618.83 88.84 o 8 6 1 98.11 154.79 167.66 o -7 7 1 1064.36 1177.58 184.08 o -5 7 1 2059.54 2225.65 175.14 o -4 7 1 3368.31 3511.34 190.44 o -3 7 1 1233.86 1431.40 135.52 o -2 7 1 147.48 91.02 65.28 o -1 7 1 124.67 272.17 155.62 o 0 7 1 4137.05 4056.96 402.73 o 2 7 1 1836.06 1814.01 128.02 o 3 7 1 42.78 81.26 100.41 o 4 7 1 2559.61 2311.48 112.31 o 5 7 1 6.01 78.67 170.58 o 6 7 1 1068.25 1157.18 148.43 o 7 7 1 490.26 461.40 117.77 o -6 8 1 592.57 614.48 139.06 o -5 8 1 120.68 132.23 117.23 o -4 8 1 3123.59 3220.30 214.83 o -3 8 1 4464.79 4581.41 407.26 o -2 8 1 451.54 464.62 179.53 o -1 8 1 462.63 425.18 147.02 o 1 8 1 1477.14 1345.71 259.20 o 2 8 1 582.01 577.54 174.05 o 3 8 1 1480.97 1630.98 227.10 o 4 8 1 3.50 26.90 1021.82 o 5 8 1 738.07 693.06 126.10 o -2 9 1 451.42 381.68 257.58 o 0 9 1 362.91 491.99 315.07 o 1 9 1 89.27 58.39 638.57 o 3 9 1 354.07 307.33 149.28 o -10 0 2 1361.83 1197.20 256.58 o -8 0 2 643.55 497.52 125.89 o -2 0 2 14662.91 13805.42 294.42 o 0 0 2 50962.48 52764.14 431.70 o 2 0 2 234.52 239.83 79.19 o 4 0 2 748.56 631.57 136.93 o 6 0 2 1317.79 1177.62 206.98 o 8 0 2 2302.03 2109.36 290.39 o 10 0 2 4263.26 3877.13 428.17 o -11 1 2 1966.42 1941.00 226.23 o -10 1 2 606.41 498.61 133.99 o -9 1 2 1159.35 1141.90 138.12 o -8 1 2 9947.39 9914.54 561.49 o -7 1 2 759.19 764.65 88.49 o -6 1 2 359.98 271.11 65.43 o -5 1 2 3889.74 3037.98 156.09 o -4 1 2 12759.13 13688.24 1420.77 o -3 1 2 5296.55 4395.98 289.09 o -2 1 2 4939.78 4851.36 367.23 o -1 1 2 407.93 292.40 87.19 o 0 1 2 739.32 724.66 26.39 o 1 1 2 20682.70 22459.63 662.10 o 2 1 2 4729.85 4426.38 1321.31 o 3 1 2 191.65 166.83 55.35 o 4 1 2 3909.58 3544.07 168.62 o 5 1 2 13654.20 14830.74 361.79 o 6 1 2 2237.51 2153.61 177.25 o 7 1 2 1314.32 1356.65 173.43 o 8 1 2 398.02 400.13 135.09 o 9 1 2 10444.52 11154.86 450.93 o 10 1 2 598.06 471.87 173.19 o -10 2 2 616.27 542.18 159.17 o -9 2 2 8728.41 8633.11 306.82 o -8 2 2 732.76 717.69 110.70 o -7 2 2 2398.64 2329.40 127.44 o -6 2 2 56.34 94.34 86.20 o -5 2 2 14848.79 16381.76 1325.33 o -4 2 2 6977.06 7403.80 191.22 o -3 2 2 330.59 311.57 43.00 o -2 2 2 4196.31 4812.61 135.07 o -1 2 2 7812.99 7388.06 1390.88 o 0 2 2 4950.55 5235.63 270.87 o 1 2 2 693.92 551.04 43.84 o 2 2 2 91.31 117.33 35.84 o 3 2 2 8157.83 8820.00 491.77 o 4 2 2 10089.84 10347.93 735.92 o 5 2 2 1617.25 1528.65 104.59 o 6 2 2 147.50 76.27 53.76 o 7 2 2 225.53 185.84 59.87 o 8 2 2 3176.06 3168.73 164.81 o -10 3 2 6025.75 6295.05 364.18 o -9 3 2 1022.73 1001.87 164.11 o -8 3 2 1437.85 1354.09 118.46 o -7 3 2 63.86 102.19 71.03 o -6 3 2 178.51 164.42 46.85 o -5 3 2 749.38 655.30 57.49 o -4 3 2 1078.15 1033.58 147.84 o -3 3 2 997.77 970.98 58.69 o -2 3 2 3950.90 3944.06 93.37 o -1 3 2 6584.14 6409.61 826.97 o 0 3 2 6111.17 6528.21 251.63 o 1 3 2 432.38 380.05 40.01 o 2 3 2 20222.12 20225.03 1551.91 o 3 3 2 772.51 848.26 67.97 o 4 3 2 11022.86 12369.89 435.69 o 5 3 2 4436.01 4308.45 142.25 o 6 3 2 5050.16 5149.45 168.94 o 7 3 2 412.95 349.86 72.97 o 8 3 2 772.73 795.23 99.58 o 9 3 2 721.82 583.62 115.68 o -10 4 2 2619.32 2578.17 215.42 o -9 4 2 5774.94 5720.53 263.80 o -8 4 2 65.42 110.94 110.86 o -7 4 2 25.45 39.70 349.98 o -6 4 2 5777.93 5522.38 174.47 o -5 4 2 7819.46 7669.03 156.58 o -4 4 2 53.49 25.48 102.33 o -3 4 2 12.53 38.31 51.44 o -2 4 2 780.59 722.20 44.32 o -1 4 2 7200.41 6142.80 129.43 o 0 4 2 4.37 26.88 30.70 o 1 4 2 25.82 45.20 57.89 o 2 4 2 477.38 461.45 49.71 o 3 4 2 7354.92 7391.89 206.22 o 4 4 2 2208.14 2124.67 107.47 o 5 4 2 3.58 37.89 378.28 o 6 4 2 6.91 69.32 265.26 o 7 4 2 4400.66 4665.64 178.93 o 8 4 2 9328.03 10272.69 269.03 o -9 5 2 25.14 85.27 269.86 o -8 5 2 3646.64 3721.68 209.09 o -7 5 2 0.61 58.87 231.62 o -6 5 2 1899.53 1831.48 112.81 o -5 5 2 817.70 872.53 82.50 o -4 5 2 4171.46 3631.18 152.30 o -3 5 2 8384.91 7961.78 256.51 o -2 5 2 3317.29 3369.62 135.48 o -1 5 2 806.40 828.06 79.64 o 0 5 2 2585.20 2533.93 67.39 o 1 5 2 3849.32 2947.53 518.37 o 2 5 2 2564.33 2488.60 94.67 o 3 5 2 5485.16 5229.80 155.70 o 4 5 2 1333.99 1410.04 93.28 o 5 5 2 2108.79 2142.88 118.01 o 6 5 2 166.37 157.18 63.69 o 7 5 2 1957.11 1915.23 132.65 o 8 5 2 3699.77 3884.16 183.39 o -8 6 2 2338.29 2368.12 182.78 o -7 6 2 1038.18 1098.37 132.37 o -6 6 2 1082.20 1173.27 101.60 o -5 6 2 1123.04 1140.63 92.24 o -4 6 2 8160.43 7741.22 250.86 o -3 6 2 494.55 532.27 80.81 o -2 6 2 4755.72 4516.02 161.03 o -1 6 2 401.31 334.98 64.39 o 0 6 2 104.65 86.53 52.98 o 1 6 2 10.44 35.36 47.90 o 2 6 2 356.76 312.20 62.27 o 3 6 2 459.65 424.33 57.10 o 4 6 2 616.08 613.60 71.65 o 5 6 2 13.44 60.86 346.90 o 6 6 2 1538.29 1616.78 122.79 o 7 6 2 1224.31 1261.15 121.16 o -7 7 2 3526.68 3669.02 267.66 o -4 7 2 1368.41 1424.78 215.67 o -3 7 2 8886.50 8701.10 334.44 o -2 7 2 2.44 1951.81 1021.94 o -1 7 2 4.72 5.37 49.94 o 0 7 2 15.55 19.87 25.00 o 1 7 2 5149.42 5206.36 138.87 o 2 7 2 334.90 337.40 68.82 o 3 7 2 458.82 395.84 51.73 o 4 7 2 132.07 168.53 56.08 o 5 7 2 1278.26 1279.86 102.65 o 6 7 2 1807.64 1926.78 136.16 o -6 8 2 36.56 145.34 239.74 o -5 8 2 2593.66 2667.85 212.10 o -4 8 2 543.37 588.13 106.73 o -3 8 2 587.81 549.20 102.54 o -2 8 2 222.70 248.94 129.26 o -1 8 2 835.88 717.41 247.40 o 1 8 2 22.54 295.28 294.91 o 2 8 2 3933.82 3829.04 289.06 o 3 8 2 127.31 183.97 240.88 o 4 8 2 923.77 949.97 117.91 o 5 8 2 558.37 544.14 127.98 o -3 9 2 714.00 792.65 292.45 o -1 9 2 2.00 26.67 1146.60 o 0 9 2 527.20 387.39 217.93 o 1 9 2 3124.81 3323.33 445.97 o 2 9 2 1501.82 1460.83 224.43 o -11 0 3 1697.83 1493.32 288.81 o -9 0 3 113.02 57.12 215.96 o -7 0 3 7534.60 6569.57 373.14 o -5 0 3 170.27 181.80 30.62 o -3 0 3 708.46 573.30 106.04 o 1 0 3 11999.92 13221.17 298.18 o 3 0 3 617.05 381.11 119.45 o 5 0 3 5823.90 5350.83 372.99 o 7 0 3 1839.04 1740.95 260.17 o 9 0 3 16457.23 16704.55 773.89 o -11 1 3 1643.50 1504.18 235.82 o -10 1 3 1708.29 1544.34 140.88 o -9 1 3 2542.24 2533.44 158.86 o -8 1 3 326.44 318.92 75.84 o -7 1 3 484.20 430.18 98.78 o -5 1 3 2552.99 2452.18 91.41 o -4 1 3 3081.81 2631.05 99.03 o -2 1 3 20483.46 17629.86 5919.54 o -1 1 3 4203.10 4039.74 81.68 o 0 1 3 5085.61 5534.67 219.98 o 1 1 3 4532.80 4160.91 337.27 o 2 1 3 524.10 648.58 81.15 o 3 1 3 1374.07 1230.94 113.66 o 4 1 3 6656.88 6581.73 250.94 o 5 1 3 6169.83 6204.45 275.75 o 6 1 3 786.12 873.63 143.40 o 7 1 3 153.99 160.30 155.93 o 8 1 3 1135.16 1232.94 173.77 o 9 1 3 2233.14 2150.32 240.70 o -11 2 3 2355.13 2027.90 247.88 o -10 2 3 1412.49 1315.84 152.99 o -9 2 3 2442.28 2217.85 151.19 o -8 2 3 3456.71 3383.65 168.44 o -7 2 3 852.06 707.51 123.76 o -6 2 3 2510.76 2437.17 71.46 o -5 2 3 213.47 273.29 60.89 o -4 2 3 1937.90 1845.64 82.51 o -3 2 3 90.05 104.75 38.02 o -2 2 3 4317.62 3839.47 189.29 o -1 2 3 2242.30 2094.98 79.56 o 0 2 3 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