#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:29:58 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181244 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/22/2232258.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_2232258_Fobs loop_ _publ_author_name 'Liu, Ming-Liang' _publ_section_title ; Tris(3-methylanilinium) tetrachloridozincate chloride hemihydrate ; _journal_coeditor_code GO2034 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1622 _journal_volume 67 _journal_year 2011 _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 114.519 _cell_angle_gamma 90.000 _cell_length_a 26.8443 _cell_length_b 7.7071 _cell_length_c 28.6051 _exptl_crystal_F_000 2376.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file go2034Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' q in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1020.17 _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, -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 4 0 0 885.42 922.60 91.26 o 6 0 0 31564.10 34583.38 1030.32 o 8 0 0 22293.92 21217.94 614.01 o 10 0 0 653.62 574.04 107.48 o 12 0 0 8535.13 8892.16 429.90 o 14 0 0 9567.45 10706.75 527.48 o 16 0 0 35868.44 33272.07 1396.99 o 18 0 0 8406.12 7898.81 731.74 o 20 0 0 344.06 860.01 599.59 o 22 0 0 3188.80 3439.72 415.95 o 24 0 0 1046.79 674.74 256.00 o 26 0 0 3403.12 2489.59 412.19 o 28 0 0 1466.53 1779.34 968.11 o 3 1 0 669.39 727.13 45.13 o 5 1 0 6774.39 6535.60 320.31 o 7 1 0 490.50 856.50 81.64 o 9 1 0 7465.85 7832.30 259.31 o 11 1 0 1321.94 1583.71 199.87 o 13 1 0 693.77 963.42 140.11 o 15 1 0 889.74 1138.54 129.43 o 17 1 0 1158.19 1300.56 150.43 o 19 1 0 7987.00 7429.56 385.30 o 21 1 0 1472.44 1225.74 194.01 o 23 1 0 1458.47 1248.04 240.80 o 25 1 0 689.43 655.50 250.89 o 27 1 0 8.34 139.79 261.47 o 0 2 0 38174.27 37863.03 1943.76 o 2 2 0 389.48 342.85 51.68 o 4 2 0 78738.65 79028.49 1715.54 o 6 2 0 63131.55 71361.05 1573.54 o 8 2 0 73575.48 77615.29 1840.69 o 10 2 0 26118.82 25215.21 695.64 o 12 2 0 21883.16 21774.54 665.71 o 14 2 0 13522.60 13299.49 504.57 o 16 2 0 9011.94 9107.32 402.16 o 18 2 0 712.07 442.50 175.47 o 20 2 0 920.37 927.78 198.79 o 22 2 0 4037.51 3804.82 545.10 o 24 2 0 30.87 424.00 252.97 o 26 2 0 729.37 373.37 298.74 o 28 2 0 1329.62 959.04 375.46 o 1 3 0 43574.49 43766.82 871.05 o 3 3 0 960.32 935.13 100.86 o 5 3 0 25125.09 24020.53 547.03 o 7 3 0 1514.94 1700.65 138.12 o 9 3 0 2005.26 2101.18 166.83 o 11 3 0 18472.64 20333.95 708.55 o 13 3 0 1681.61 1552.91 187.50 o 15 3 0 614.16 428.96 152.95 o 17 3 0 625.79 805.12 198.79 o 19 3 0 18.44 0.00 110.74 o 21 3 0 7.25 0.00 182.38 o 23 3 0 138.87 111.68 245.85 o 25 3 0 17.27 192.81 311.01 o 27 3 0 3117.16 3414.88 549.93 o 0 4 0 62527.21 65979.35 2432.10 o 2 4 0 28997.07 28580.41 709.34 o 4 4 0 10580.24 9836.32 346.82 o 6 4 0 18013.85 17421.92 509.04 o 8 4 0 111.08 329.08 127.11 o 10 4 0 263.36 532.36 120.33 o 12 4 0 78.80 265.05 160.60 o 14 4 0 831.70 658.52 247.42 o 16 4 0 4488.47 4306.31 423.13 o 18 4 0 1347.25 1900.03 261.90 o 20 4 0 1124.22 1449.26 300.67 o 22 4 0 695.07 1283.65 815.86 o 24 4 0 37.75 0.00 235.35 o 26 4 0 392.47 314.75 289.92 o 1 5 0 14262.77 14565.76 506.96 o 3 5 0 4396.84 4357.12 264.02 o 5 5 0 19853.88 19405.42 699.80 o 7 5 0 235.63 360.82 177.45 o 9 5 0 611.24 742.77 144.83 o 11 5 0 1671.28 1682.21 203.14 o 13 5 0 6.08 603.28 285.27 o 15 5 0 1079.96 1002.14 287.78 o 17 5 0 711.12 366.13 217.28 o 19 5 0 4710.74 4857.42 517.91 o 21 5 0 1631.26 2171.34 389.16 o 23 5 0 2147.50 2263.28 482.51 o 0 6 0 13357.30 13581.57 750.66 o 2 6 0 644.36 950.65 199.91 o 4 6 0 1403.66 1562.12 172.57 o 6 6 0 6671.21 6161.05 397.31 o 8 6 0 10254.31 10188.29 627.89 o 10 6 0 2519.46 2350.86 235.10 o 12 6 0 6307.21 6538.63 414.10 o 14 6 0 0.18 493.65 190.10 o 16 6 0 536.39 432.77 246.78 o 18 6 0 25.13 452.35 369.61 o 20 6 0 27.56 0.00 396.43 o 1 7 0 2684.68 2582.27 221.28 o 3 7 0 1461.28 1897.34 360.38 o 5 7 0 1416.63 1686.09 256.76 o 7 7 0 110.91 431.91 245.48 o 9 7 0 590.84 365.56 159.31 o 11 7 0 7235.10 7486.52 523.78 o 13 7 0 1588.05 1212.62 254.63 o 15 7 0 148.70 63.11 160.78 o 17 7 0 112.28 152.47 305.44 o 0 8 0 255.03 864.89 372.49 o 2 8 0 2059.59 2993.22 819.32 o 4 8 0 2754.51 3942.05 767.86 o 6 8 0 350.08 114.29 259.70 o 8 8 0 664.58 341.87 309.58 o 10 8 0 122.99 339.24 380.67 o 12 8 0 29.81 0.00 462.86 o 14 8 0 637.41 0.00 655.45 o 1 9 0 311.67 324.85 343.09 o 3 9 0 616.17 495.64 469.21 o 5 9 0 0.23 873.13 627.29 o -29 1 1 190.44 646.25 528.26 o -27 1 1 6941.48 5434.50 560.40 o -25 1 1 444.14 512.83 188.35 o -23 1 1 46.64 39.29 134.71 o -21 1 1 1841.90 1943.34 287.79 o -19 1 1 5188.16 4694.73 374.27 o -17 1 1 4157.70 4211.40 384.62 o -15 1 1 10675.80 11378.45 468.25 o -13 1 1 1.63 294.46 101.50 o -11 1 1 66709.52 68447.75 1529.70 o -9 1 1 27001.15 28010.19 591.91 o -7 1 1 28188.26 28623.19 537.69 o -5 1 1 322.95 363.80 102.10 o -3 1 1 11761.94 10761.10 382.11 o 3 1 1 56558.21 55943.10 1142.43 o 5 1 1 112072.44 124612.23 1901.28 o 7 1 1 1820.67 1866.71 121.09 o 9 1 1 5064.88 4864.23 188.12 o 11 1 1 27892.44 28240.31 699.11 o 13 1 1 6059.82 5490.76 283.64 o 15 1 1 5608.65 5616.44 258.65 o 17 1 1 156.43 148.42 126.01 o 19 1 1 12396.99 12095.36 531.93 o 21 1 1 1201.80 1008.24 183.30 o 23 1 1 282.34 522.89 277.97 o 25 1 1 386.68 963.23 294.69 o 27 1 1 2296.75 1999.58 374.50 o -28 2 1 501.33 302.21 292.63 o -26 2 1 1075.42 811.48 379.43 o -24 2 1 275.01 633.87 277.63 o -22 2 1 1836.11 2257.82 267.02 o -20 2 1 2.10 142.26 138.57 o -18 2 1 426.66 838.77 239.59 o -16 2 1 6.46 214.19 173.24 o -14 2 1 203.96 332.42 110.21 o -12 2 1 239.22 184.54 85.07 o -10 2 1 992.66 1032.74 101.44 o -8 2 1 13696.51 14489.57 545.26 o -6 2 1 6101.16 6496.72 183.80 o -4 2 1 7972.16 7890.41 243.26 o -2 2 1 539.55 663.67 73.52 o 0 2 1 121110.70 116014.91 1878.94 o 2 2 1 828.55 840.28 62.80 o 4 2 1 21492.02 21584.40 410.12 o 6 2 1 18125.19 19014.48 513.32 o 8 2 1 4612.84 4833.74 257.93 o 10 2 1 8556.19 8633.30 306.93 o 12 2 1 1573.59 1759.88 158.08 o 14 2 1 9039.19 8500.42 417.47 o 16 2 1 540.04 589.24 197.62 o 18 2 1 407.49 675.76 139.04 o 20 2 1 7.30 0.00 128.02 o 22 2 1 637.83 32.08 182.72 o 24 2 1 42.45 332.74 234.68 o 26 2 1 107.35 328.60 282.97 o -27 3 1 1057.36 978.01 380.27 o -25 3 1 80.32 124.32 320.93 o -23 3 1 78.27 22.18 192.26 o -21 3 1 396.93 608.16 245.65 o -19 3 1 962.29 944.76 168.27 o -17 3 1 2535.13 2349.30 201.96 o -15 3 1 3275.61 3485.94 217.98 o -13 3 1 587.33 834.03 140.56 o -11 3 1 6270.01 7384.04 292.76 o -9 3 1 17975.12 17464.75 570.41 o -7 3 1 12473.71 12352.27 384.80 o -5 3 1 44371.15 44316.17 1476.50 o -3 3 1 933.35 595.96 74.01 o -1 3 1 7609.17 7174.85 329.36 o 1 3 1 28636.23 28695.20 780.62 o 3 3 1 27754.87 26715.77 767.29 o 5 3 1 12145.43 12681.47 338.36 o 7 3 1 348.32 325.89 79.07 o 9 3 1 2168.78 2254.73 149.38 o 11 3 1 23117.08 22996.66 714.85 o 13 3 1 10354.99 10261.83 559.58 o 15 3 1 727.30 913.33 150.24 o 17 3 1 1808.46 1738.20 311.94 o 19 3 1 7065.98 5892.21 743.91 o 21 3 1 797.63 661.19 251.34 o 23 3 1 529.66 301.47 334.54 o 25 3 1 8.33 433.53 367.64 o 27 3 1 1046.00 576.30 381.54 o -26 4 1 1542.78 2013.07 438.51 o -24 4 1 473.70 982.86 397.46 o -22 4 1 888.84 595.75 239.66 o -20 4 1 106.09 0.00 189.08 o -18 4 1 113.17 325.63 140.40 o -16 4 1 5702.65 6063.80 358.63 o -14 4 1 815.71 1113.05 163.20 o -12 4 1 678.41 977.27 151.70 o -10 4 1 1942.00 2163.34 223.29 o -8 4 1 28668.21 28600.27 811.41 o -6 4 1 208.01 50.98 95.18 o -4 4 1 10599.20 9866.53 315.25 o -2 4 1 1075.64 1309.63 114.56 o 0 4 1 24307.89 22877.73 655.25 o 2 4 1 12143.21 11630.58 377.84 o 4 4 1 4010.48 4225.32 185.85 o 6 4 1 2701.25 2859.25 164.81 o 8 4 1 482.43 551.70 106.80 o 10 4 1 637.47 1017.10 146.84 o 12 4 1 1020.85 1050.03 150.95 o 14 4 1 9157.02 9675.09 427.17 o 16 4 1 1769.29 1739.85 200.83 o 18 4 1 153.71 0.00 169.06 o 20 4 1 308.10 214.64 228.85 o 22 4 1 2912.07 2503.31 486.11 o 24 4 1 3.73 267.30 517.62 o -23 5 1 798.58 961.53 384.64 o -21 5 1 40.40 0.00 231.30 o -19 5 1 1677.88 2114.79 324.78 o -17 5 1 6184.08 6136.23 431.41 o -15 5 1 5832.56 5831.97 419.88 o -13 5 1 13.16 200.46 170.43 o -11 5 1 4195.84 4092.43 272.04 o -9 5 1 5976.72 5733.34 286.61 o -7 5 1 135.63 0.00 96.63 o -5 5 1 239.78 810.21 237.82 o -3 5 1 4462.64 4328.11 301.83 o -1 5 1 4458.40 4513.09 208.68 o 1 5 1 3242.30 3345.69 182.11 o 3 5 1 1910.44 1950.31 174.11 o 5 5 1 10263.82 9441.21 362.03 o 7 5 1 1272.13 1436.31 147.94 o 9 5 1 839.50 952.24 149.86 o 11 5 1 5068.07 5116.89 334.48 o 13 5 1 1579.21 1915.39 222.11 o 15 5 1 0.10 0.00 169.05 o 17 5 1 807.29 617.98 236.36 o 19 5 1 1678.01 1227.01 468.98 o 21 5 1 236.54 815.02 427.51 o 23 5 1 650.34 402.02 406.70 o -22 6 1 956.40 1409.88 523.05 o -20 6 1 41.48 58.25 320.62 o -18 6 1 292.69 349.45 341.58 o -16 6 1 578.78 697.94 240.50 o -14 6 1 1534.69 1436.14 245.75 o -12 6 1 930.54 553.40 340.02 o -10 6 1 1482.35 1926.76 230.66 o -8 6 1 3972.66 3993.76 316.17 o -6 6 1 2469.15 2312.00 216.92 o -4 6 1 5066.00 4613.31 273.64 o -2 6 1 1637.23 1760.21 165.33 o 0 6 1 13722.73 13764.66 527.03 o 2 6 1 9393.82 9856.83 428.66 o 4 6 1 1390.26 950.46 275.01 o 6 6 1 593.84 721.15 159.52 o 8 6 1 15917.20 15455.16 654.43 o 10 6 1 553.35 699.55 174.00 o 12 6 1 8357.59 7303.77 480.67 o 14 6 1 4509.51 4101.52 323.02 o 16 6 1 648.22 659.74 296.96 o 18 6 1 1762.08 2037.80 530.12 o 20 6 1 100.93 91.42 294.15 o -19 7 1 90.40 456.94 363.11 o -17 7 1 925.46 962.83 404.67 o -15 7 1 499.74 606.82 324.37 o -13 7 1 43.73 341.39 201.01 o -11 7 1 389.80 417.81 172.58 o -9 7 1 3762.33 3663.01 374.78 o -7 7 1 270.02 410.01 147.11 o -5 7 1 485.41 738.71 200.08 o -3 7 1 343.53 150.24 141.23 o -1 7 1 447.99 607.79 137.51 o 1 7 1 700.72 1050.66 160.65 o 3 7 1 44.22 261.92 141.04 o 5 7 1 6983.91 6038.20 402.19 o 7 7 1 143.49 228.39 254.13 o 9 7 1 2363.37 1804.70 269.62 o 11 7 1 2374.39 2106.79 306.67 o 13 7 1 608.61 396.29 244.34 o 15 7 1 6.76 171.79 176.72 o 17 7 1 798.32 953.63 614.02 o -14 8 1 205.19 22.60 538.68 o -12 8 1 331.72 739.99 384.85 o -10 8 1 790.08 1238.61 373.74 o -8 8 1 2397.63 2826.07 676.95 o -6 8 1 376.72 420.16 328.96 o -4 8 1 164.41 720.45 511.65 o 0 8 1 3079.69 3689.85 1109.37 o 2 8 1 2856.69 2958.27 510.09 o 4 8 1 1010.16 1204.80 378.87 o 6 8 1 360.87 702.86 597.07 o 8 8 1 641.13 445.68 429.46 o 10 8 1 419.16 314.32 340.50 o 12 8 1 941.68 986.95 708.19 o -5 9 1 774.56 1960.71 785.78 o -3 9 1 158.16 538.92 1316.56 o -1 9 1 407.29 410.76 353.07 o 1 9 1 0.22 0.00 551.63 o 3 9 1 11.12 0.00 328.65 o 5 9 1 887.07 421.17 506.66 o -28 0 2 2365.60 1620.37 592.35 o -26 0 2 2713.30 2854.42 499.21 o -24 0 2 301.78 571.61 286.56 o -22 0 2 11877.17 10713.83 837.14 o -20 0 2 871.54 1391.36 300.42 o -18 0 2 207.52 52.53 128.50 o -16 0 2 1437.79 1669.01 288.62 o -14 0 2 47.68 71.71 259.29 o -12 0 2 5945.20 5253.49 506.66 o -10 0 2 7782.02 8672.70 466.40 o -8 0 2 129409.66 137162.48 4112.81 o -6 0 2 103554.73 99734.73 3038.19 o -4 0 2 41199.50 41771.82 1168.58 o 4 0 2 116816.62 120536.48 3214.45 o 6 0 2 94705.38 114075.14 2833.05 o 8 0 2 2186.90 2539.36 149.74 o 10 0 2 29455.42 31593.91 1164.83 o 12 0 2 7218.16 8116.74 417.23 o 14 0 2 45071.25 47022.66 1860.38 o 16 0 2 1584.52 1466.68 370.56 o 18 0 2 507.99 880.19 223.16 o 20 0 2 7566.40 6463.81 524.69 o 22 0 2 8997.63 7937.41 740.40 o 24 0 2 565.12 664.92 275.43 o 26 0 2 591.93 292.22 738.33 o 28 0 2 430.56 127.41 676.17 o -29 1 2 1098.42 903.13 510.01 o -27 1 2 416.11 337.25 242.13 o -25 1 2 1092.36 652.77 296.05 o -23 1 2 1559.93 1210.94 316.71 o -21 1 2 2548.10 2576.23 272.58 o -19 1 2 2943.20 3147.55 410.25 o -17 1 2 5045.37 5016.53 262.46 o -15 1 2 19213.60 20741.85 648.20 o -13 1 2 32041.93 33132.90 854.02 o -11 1 2 586.88 751.01 90.97 o -9 1 2 6882.17 6393.06 182.38 o -7 1 2 1574.23 1794.09 136.46 o -5 1 2 5151.94 4436.38 252.93 o -3 1 2 3405.43 2926.46 85.38 o -1 1 2 2456.27 2303.84 51.08 o 1 1 2 6888.67 6183.19 149.94 o 3 1 2 4501.59 4152.23 143.28 o 5 1 2 22455.59 23632.37 521.65 o 7 1 2 24489.13 24802.51 602.82 o 9 1 2 1897.60 1788.94 93.73 o 11 1 2 3579.24 2985.06 142.51 o 13 1 2 6262.01 6142.64 241.62 o 15 1 2 4092.57 3984.98 218.23 o 17 1 2 2787.89 2672.04 201.27 o 19 1 2 30.18 210.14 128.41 o 21 1 2 2003.96 2014.29 434.60 o 23 1 2 0.76 0.00 171.00 o 25 1 2 0.96 0.00 222.54 o 27 1 2 192.03 309.44 303.60 o -28 2 2 520.29 783.71 361.87 o -26 2 2 2472.94 2393.92 395.97 o -24 2 2 1378.62 1293.80 393.64 o -22 2 2 1309.95 1648.77 234.28 o -20 2 2 17.79 93.79 156.89 o -18 2 2 2230.93 2566.47 211.95 o -16 2 2 13389.27 13297.61 501.30 o -14 2 2 4742.81 4618.44 218.20 o -12 2 2 3080.74 3499.39 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-3 3 2 159.05 329.17 88.96 o -1 3 2 4271.84 4321.39 151.74 o 1 3 2 53949.96 54357.13 1063.27 o 3 3 2 25051.95 24234.73 536.07 o 5 3 2 5404.09 5955.37 290.32 o 7 3 2 46.80 112.07 90.13 o 9 3 2 19514.59 19249.82 699.13 o 11 3 2 998.24 1404.67 156.05 o 13 3 2 486.60 858.98 127.53 o 15 3 2 1314.50 1642.44 159.16 o 17 3 2 611.57 762.28 135.13 o 19 3 2 10836.53 11716.19 744.95 o 21 3 2 2347.62 2680.70 376.39 o 23 3 2 1242.44 1419.87 326.25 o 25 3 2 1121.30 1125.98 359.79 o -26 4 2 1722.06 2793.88 479.26 o -24 4 2 968.68 1288.81 379.57 o -22 4 2 144.85 364.45 250.56 o -20 4 2 117.37 207.60 145.43 o -18 4 2 1555.67 1511.80 219.11 o -16 4 2 7502.56 7873.89 455.98 o -14 4 2 2629.23 2787.84 223.54 o -12 4 2 114.05 415.41 195.57 o -10 4 2 8899.21 8170.74 605.07 o -8 4 2 1381.42 1237.09 174.85 o -6 4 2 4901.82 4616.32 200.46 o -4 4 2 3968.06 4279.12 200.47 o -2 4 2 1580.68 1612.92 221.43 o 0 4 2 5870.81 5280.39 346.09 o 2 4 2 59267.88 61880.67 1469.38 o 4 4 2 31533.71 30933.26 791.31 o 6 4 2 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