#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2010853.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_2010853_Fobs loop_ _publ_author_name 'Harrison, William T. A.' 'Howie, R. Alan' 'Skakle, Janet' 'Wardell, James L.' _publ_section_title ; Bis(tetraethylammonium) tetraiodozincate at 150 and 301K ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first e124 _journal_page_last e125 _journal_volume 56 _journal_year 2000 _space_group_IT_number 113 _symmetry_space_group_name_Hall 'P -4 2ab' _symmetry_space_group_name_H-M 'P -4 21 m' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 13.6929 _cell_length_b 13.6929 _cell_length_c 14.8094 _exptl_crystal_F_000 1568.00 _reflns_d_resolution_high 0.8007 _[local]_cod_data_source_file qa0237150Ksup2.hkl _[local]_cod_data_source_block 150K #BEGIN Tags that were not found in dictionaries: _shelx_title ' (NEt4)2 ZnI4 (Z=4, P42(1)m)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 399.24 _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' 'x+1/2, -y+1/2, -z' '-y+1/2, -x+1/2, z' '-y, x, -z' 'y, -x, -z' 'y+1/2, x+1/2, z' '-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 0 2 0 81819.26 81963.62 5287.76 o 1 2 0 79.78 76.63 26.27 o 2 2 0 43361.25 43501.98 2800.44 o 1 3 0 70.98 78.67 19.95 o 2 3 0 92562.59 81808.38 3007.50 o 3 3 0 43993.49 37473.48 1478.95 o 0 4 0 6460.91 8249.16 413.82 o 1 4 0 76087.81 68955.41 2142.32 o 2 4 0 39829.67 42682.80 1203.29 o 3 4 0 4772.18 4372.29 177.10 o 4 4 0 111702.59 112247.60 4360.92 o 1 5 0 26172.66 23619.34 721.40 o 2 5 0 1834.27 1789.94 93.54 o 3 5 0 3100.96 2951.44 132.79 o 4 5 0 9890.74 9475.18 338.83 o 5 5 0 45797.91 44550.94 1249.65 o 0 6 0 97988.47 100636.91 3838.56 o 1 6 0 7655.04 6931.88 226.03 o 2 6 0 89904.09 87576.23 2329.77 o 3 6 0 1276.51 1212.10 102.49 o 4 6 0 51596.79 49916.20 1509.54 o 5 6 0 28045.51 26273.08 773.27 o 6 6 0 15853.69 16176.40 812.32 o 1 7 0 28188.93 27298.20 713.96 o 2 7 0 10745.15 10061.40 287.89 o 3 7 0 17132.25 15049.95 461.02 o 4 7 0 696.19 706.46 105.10 o 5 7 0 153.20 128.34 46.13 o 6 7 0 406.27 334.22 44.56 o 7 7 0 2006.20 2126.05 278.07 o 0 8 0 11785.37 13176.91 505.27 o 1 8 0 260.40 169.33 58.38 o 2 8 0 11679.08 12869.47 334.20 o 3 8 0 899.13 862.14 99.61 o 4 8 0 2819.22 3494.03 160.69 o 5 8 0 3091.59 2819.04 157.41 o 6 8 0 7138.02 6597.26 503.66 o 7 8 0 281.28 341.29 72.14 o 8 8 0 51949.88 55918.93 4333.12 o 1 9 0 1004.90 1143.76 147.59 o 2 9 0 5625.24 5458.76 186.93 o 3 9 0 8341.66 7983.01 270.14 o 4 9 0 8194.57 7908.16 350.28 o 5 9 0 1096.15 907.52 142.71 o 6 9 0 5053.54 4881.09 253.53 o 7 9 0 37.22 70.60 53.56 o 8 9 0 64.80 -26.27 133.11 o 9 9 0 3546.19 3897.40 431.34 o 0 10 0 8202.52 8120.69 340.40 o 1 10 0 22571.00 24261.88 650.54 o 2 10 0 32276.23 35536.01 975.69 o 3 10 0 49.86 22.74 58.15 o 4 10 0 10320.21 10629.24 527.05 o 5 10 0 422.99 318.68 100.35 o 6 10 0 3483.54 3747.35 222.23 o 7 10 0 26.34 65.96 50.62 o 8 10 0 12581.04 12510.54 976.06 o 9 10 0 48.21 -177.85 177.85 o 10 10 0 3041.57 3187.99 556.15 o 1 11 0 1005.02 1275.77 92.98 o 2 11 0 1929.57 1536.42 100.80 o 3 11 0 2440.22 2371.67 106.02 o 4 11 0 233.68 146.92 145.59 o 5 11 0 43.87 81.10 127.97 o 6 11 0 9391.23 9811.33 620.81 o 7 11 0 223.19 169.84 94.74 o 8 11 0 2033.91 2198.43 135.49 o 9 11 0 334.62 62.40 196.63 o 10 11 0 830.04 1092.30 518.92 o 11 11 0 233.25 177.35 455.43 o 0 12 0 2409.02 2480.44 206.79 o 1 12 0 1036.11 1105.93 100.60 o 2 12 0 12995.42 13269.53 552.77 o 3 12 0 159.76 67.67 32.47 o 4 12 0 16609.24 18766.60 1045.54 o 5 12 0 121.24 219.89 136.63 o 6 12 0 970.91 1038.09 147.19 o 7 12 0 436.43 380.07 179.90 o 8 12 0 1005.17 711.65 92.28 o 9 12 0 1074.01 1699.09 596.65 o 10 12 0 397.28 42.64 378.79 o 11 12 0 85.46 24.22 341.57 o 12 12 0 1941.05 1318.11 405.07 o 1 13 0 41.35 95.76 76.38 o 2 13 0 1236.44 1226.97 101.05 o 3 13 0 2275.37 1830.62 190.30 o 4 13 0 992.12 1143.77 196.31 o 5 13 0 1129.38 1036.71 221.67 o 6 13 0 607.38 699.11 149.76 o 7 13 0 65.94 409.64 119.22 o 8 13 0 49.89 -101.63 195.46 o 9 13 0 148.27 -30.15 210.06 o 10 13 0 692.74 594.62 304.23 o 11 13 0 45.48 290.34 266.85 o 0 14 0 82.19 34.46 236.47 o 1 14 0 288.25 234.22 82.82 o 2 14 0 816.41 418.95 92.44 o 3 14 0 2654.40 3161.06 287.76 o 4 14 0 1645.78 1571.05 221.52 o 5 14 0 417.08 665.45 148.26 o 6 14 0 2440.59 2271.49 254.28 o 7 14 0 8.22 190.79 146.80 o 8 14 0 2968.32 2786.16 384.46 o 9 14 0 0.04 152.10 250.04 o 1 15 0 30.12 -0.88 107.19 o 2 15 0 55.61 -0.01 107.86 o 3 15 0 28.84 61.71 135.45 o 4 15 0 157.34 205.60 149.38 o 5 15 0 1147.93 1198.94 325.94 o 6 15 0 278.81 218.64 189.33 o 7 15 0 1633.43 1590.05 313.48 o 8 15 0 0.16 -264.94 264.94 o 0 16 0 5703.55 6192.90 925.08 o 1 16 0 441.93 607.93 127.05 o 2 16 0 2862.18 2909.37 285.00 o 3 16 0 820.22 979.29 216.27 o 4 16 0 731.50 595.81 226.61 o 5 16 0 8.01 92.07 202.79 o 6 16 0 788.59 810.86 242.66 o 1 17 0 69.44 -49.29 186.60 o -1 1 1 112700.75 58682.95 8851.65 o 0 1 1 151.31 -13.91 13.91 o 1 1 1 113677.86 84276.53 8996.00 o -2 2 1 61784.94 58716.53 1987.64 o -1 2 1 19300.57 17594.99 498.03 o 0 2 1 118.29 190.75 20.86 o 1 2 1 18561.96 16886.46 502.64 o 2 2 1 61742.74 60562.61 2379.42 o -3 3 1 5142.50 4626.60 158.36 o -2 3 1 8610.63 7725.54 223.20 o -1 3 1 248.20 228.14 18.55 o 0 3 1 74092.39 67587.12 1902.64 o 1 3 1 249.41 326.66 19.43 o 2 3 1 8356.13 7101.55 487.53 o 3 3 1 5906.82 6306.91 288.66 o -4 4 1 55433.36 49417.96 1851.12 o -3 4 1 10748.75 10246.63 454.90 o -2 4 1 30029.35 29350.29 803.24 o -1 4 1 30773.56 30615.48 869.58 o 0 4 1 56605.25 53028.50 1434.01 o 1 4 1 31133.57 31053.83 869.16 o 2 4 1 29640.98 29401.72 880.47 o 3 4 1 10258.41 10491.09 404.60 o 4 4 1 55625.62 54090.65 2782.92 o -5 5 1 45434.54 51048.77 2133.26 o -4 5 1 6692.81 6459.51 229.44 o -3 5 1 68321.42 70022.77 2651.35 o -2 5 1 1053.91 1006.59 48.67 o -1 5 1 29530.00 31606.82 946.83 o 0 5 1 15415.67 14469.15 450.05 o 1 5 1 29351.40 32338.44 1122.51 o 2 5 1 1079.67 1120.03 65.72 o 3 5 1 69820.23 69897.88 2973.60 o 4 5 1 6700.54 6234.07 313.29 o 5 5 1 46492.23 48889.30 2214.73 o -6 6 1 11096.02 11207.35 387.09 o -5 6 1 7373.99 4334.98 1351.88 o -4 6 1 13025.44 13658.55 588.30 o -3 6 1 7578.96 6500.57 261.19 o -2 6 1 62002.22 59073.75 1942.79 o -1 6 1 4487.07 4193.70 142.99 o 0 6 1 17478.74 17323.45 457.59 o 1 6 1 4484.34 4373.06 171.83 o 2 6 1 61902.19 56860.46 2825.54 o 3 6 1 7479.33 6803.15 236.52 o 4 6 1 13014.46 12795.93 701.40 o 5 6 1 7307.42 6577.36 255.99 o 6 6 1 10770.23 9266.18 534.25 o -7 7 1 7667.14 7886.76 580.23 o -6 7 1 6021.42 5502.02 162.49 o -5 7 1 95.67 202.44 82.85 o -4 7 1 452.28 423.51 69.57 o -3 7 1 11664.10 12399.50 459.43 o -2 7 1 24048.74 24220.50 701.99 o -1 7 1 18520.50 19768.17 777.61 o 0 7 1 10529.32 10150.74 331.41 o 1 7 1 18469.18 20230.86 701.49 o 2 7 1 24003.63 22566.92 765.53 o 3 7 1 11526.09 11823.18 468.68 o 4 7 1 443.23 369.02 71.82 o 5 7 1 95.60 235.50 102.93 o 6 7 1 5977.32 5249.31 361.48 o 7 7 1 8202.00 6883.95 534.25 o -8 8 1 1566.25 1964.03 352.52 o -7 8 1 4214.59 4241.50 203.71 o -6 8 1 6881.37 7246.90 251.11 o -5 8 1 23790.28 23421.30 778.85 o -4 8 1 15007.53 15651.30 483.65 o -3 8 1 757.25 730.77 114.44 o -2 8 1 16635.20 16369.27 387.83 o -1 8 1 10698.33 10765.56 310.15 o 0 8 1 13529.55 13951.96 375.29 o 1 8 1 10677.71 9785.41 371.97 o 2 8 1 16344.83 15936.18 500.60 o 3 8 1 741.09 694.40 42.11 o 4 8 1 15085.39 15146.88 737.58 o 5 8 1 23874.97 24547.12 727.98 o 6 8 1 6683.77 6455.84 358.95 o 7 8 1 4213.50 3816.28 285.55 o 8 8 1 1447.11 1626.84 380.98 o -9 9 1 15848.37 16248.65 1714.42 o -8 9 1 244.15 -76.63 167.61 o -7 9 1 11051.62 10434.00 393.69 o -6 9 1 576.89 383.44 85.09 o -5 9 1 160.08 105.92 63.39 o -4 9 1 1518.70 1677.01 145.58 o -3 9 1 2922.00 3502.38 218.00 o -2 9 1 1526.44 1447.97 79.64 o -1 9 1 1565.66 1629.78 88.43 o 0 9 1 18809.06 18390.95 441.12 o 1 9 1 1569.91 1920.38 102.18 o 2 9 1 1531.73 1602.37 90.90 o 3 9 1 2926.73 3484.76 200.08 o 4 9 1 1456.05 1150.70 206.67 o 5 9 1 186.02 122.60 94.01 o 6 9 1 533.92 483.90 78.17 o 7 9 1 11312.83 11028.68 585.26 o 8 9 1 254.61 101.27 190.49 o 9 9 1 15953.94 16399.73 1679.39 o -10 10 1 2677.09 2973.41 553.96 o -9 10 1 65.67 34.86 189.97 o -8 10 1 1395.26 1426.27 93.11 o -7 10 1 2037.31 1690.86 180.29 o -6 10 1 4765.14 4878.47 503.66 o -5 10 1 2414.11 2550.76 197.69 o -4 10 1 8846.83 8715.21 368.38 o -3 10 1 375.34 319.15 83.37 o -2 10 1 16575.22 17730.60 516.42 o -1 10 1 3536.57 3337.87 223.72 o 0 10 1 3842.51 3801.71 142.16 o 1 10 1 3542.39 3557.24 149.89 o 2 10 1 16370.37 16459.20 477.57 o 3 10 1 388.82 256.42 50.88 o 4 10 1 8915.17 8090.61 385.56 o 5 10 1 2353.63 2122.79 159.22 o 6 10 1 4724.20 5219.96 290.05 o 7 10 1 2050.09 2137.04 153.63 o 8 10 1 1415.84 1449.01 279.17 o 9 10 1 61.94 -201.46 432.44 o 10 10 1 2724.71 2517.98 407.26 o -11 11 1 34.70 278.07 302.16 o -10 11 1 186.64 338.38 453.24 o -9 11 1 207.34 146.08 186.65 o -8 11 1 516.17 528.18 72.12 o -7 11 1 347.82 265.54 70.01 o -6 11 1 313.79 391.85 134.72 o -5 11 1 3577.42 3785.18 281.04 o -4 11 1 1346.27 1177.16 128.03 o -3 11 1 25621.12 28318.88 844.69 o -2 11 1 222.99 233.17 69.86 o -1 11 1 7519.35 7377.18 268.65 o 0 11 1 3274.22 2857.21 140.57 o 1 11 1 7751.14 8213.38 301.83 o 2 11 1 230.63 198.42 72.37 o 3 11 1 25692.29 27818.53 1056.03 o 4 11 1 1440.72 1305.56 152.63 o 5 11 1 3510.53 3228.83 441.07 o 6 11 1 315.18 418.98 97.07 o 7 11 1 342.88 371.61 107.55 o 8 11 1 530.09 429.69 63.21 o 9 11 1 236.20 261.53 188.20 o 10 11 1 178.53 -1.29 293.40 o 11 11 1 30.01 -253.99 253.99 o -12 12 1 163.32 858.30 479.51 o -11 12 1 566.95 373.20 314.59 o -10 12 1 427.56 344.68 235.68 o -9 12 1 454.05 659.25 232.07 o -8 12 1 1870.22 1831.75 155.14 o -7 12 1 4075.56 4226.55 274.56 o -6 12 1 3108.41 2802.48 247.72 o -5 12 1 1336.61 1192.43 228.42 o -4 12 1 4054.96 4582.94 300.78 o -3 12 1 770.60 807.90 146.58 o -2 12 1 1556.51 1602.41 94.54 o -1 12 1 504.52 578.75 84.01 o 0 12 1 4632.56 5033.73 269.25 o 1 12 1 514.37 519.77 85.28 o 2 12 1 1586.60 1202.83 107.68 o 3 12 1 749.65 700.85 129.31 o 4 12 1 4208.34 4673.22 337.94 o 5 12 1 1336.06 1278.83 216.79 o 6 12 1 3042.38 3115.72 250.08 o 7 12 1 4067.47 4697.17 337.56 o 8 12 1 1883.06 2038.93 174.49 o 9 12 1 441.40 116.67 206.84 o 10 12 1 416.58 636.49 301.05 o 11 12 1 556.56 184.27 260.46 o 12 12 1 162.39 637.16 407.26 o -11 13 1 691.15 451.26 275.97 o -10 13 1 303.92 408.16 265.22 o -9 13 1 831.65 796.19 311.62 o -8 13 1 140.79 101.79 99.34 o -7 13 1 574.80 431.50 133.12 o -6 13 1 0.40 243.31 272.55 o -5 13 1 1733.83 1700.74 301.26 o -4 13 1 241.75 250.03 131.51 o -3 13 1 5429.95 5125.64 420.95 o -2 13 1 1007.54 1020.51 92.49 o -1 13 1 149.93 118.37 79.08 o 0 13 1 6383.00 7110.06 410.19 o 1 13 1 125.74 29.19 114.19 o 2 13 1 1001.17 926.87 113.00 o 3 13 1 5406.57 4784.55 249.25 o 4 13 1 235.32 81.39 153.77 o 5 13 1 1760.96 1813.71 192.25 o 6 13 1 0.02 43.99 127.78 o 7 13 1 550.61 619.71 131.70 o 8 13 1 132.45 22.84 206.84 o 9 13 1 804.44 888.22 242.54 o 10 13 1 298.85 510.17 296.83 o 11 13 1 690.05 788.92 385.00 o -9 14 1 487.00 699.48 289.57 o -8 14 1 396.80 528.37 241.06 o -7 14 1 275.76 488.53 164.14 o -6 14 1 1838.45 2316.58 260.68 o -5 14 1 938.92 820.79 149.83 o -4 14 1 879.47 1088.50 183.66 o -3 14 1 1451.00 1176.66 324.31 o -2 14 1 2407.37 2159.48 163.84 o -1 14 1 356.72 364.38 81.30 o 0 14 1 2437.49 2423.51 193.22 o 1 14 1 347.31 370.30 97.20 o 2 14 1 2406.61 2469.22 196.86 o 3 14 1 1439.66 1295.81 206.21 o 4 14 1 871.36 1087.80 169.19 o 5 14 1 971.81 927.72 199.89 o 6 14 1 1817.89 1621.50 211.55 o 7 14 1 262.59 346.54 122.13 o 8 14 1 417.32 94.75 257.63 o 9 14 1 489.25 1031.40 421.49 o -8 15 1 324.01 158.08 341.57 o -7 15 1 1411.60 1460.20 355.30 o -6 15 1 180.14 63.91 179.97 o -5 15 1 317.00 115.36 159.40 o -4 15 1 1207.14 1575.04 254.61 o -3 15 1 488.79 67.65 154.02 o -2 15 1 884.73 917.00 122.94 o -1 15 1 855.15 812.34 114.94 o 0 15 1 111.27 43.26 103.90 o 1 15 1 863.32 818.84 141.28 o 2 15 1 886.89 1013.29 142.87 o 3 15 1 502.70 38.80 176.94 o 4 15 1 1231.42 1141.68 267.63 o 5 15 1 320.21 431.82 142.31 o 6 15 1 189.11 53.77 201.95 o 7 15 1 1415.03 1529.41 333.36 o 8 15 1 319.74 292.25 311.59 o -5 16 1 132.82 282.35 250.81 o -4 16 1 680.75 997.93 207.03 o -3 16 1 600.10 828.87 187.79 o -2 16 1 547.45 510.24 192.44 o -1 16 1 345.59 295.30 109.33 o 0 16 1 187.55 115.64 118.32 o 1 16 1 340.01 294.79 107.86 o 2 16 1 562.23 562.12 170.51 o 3 16 1 586.63 740.75 185.29 o 4 16 1 670.93 819.49 196.35 o 5 16 1 131.91 390.70 183.82 o -1 17 1 2909.47 3034.40 285.89 o 0 17 1 65.81 129.65 283.57 o 1 17 1 2914.85 2842.93 392.01 o 0 0 2 72289.93 79428.38 3130.80 o -1 1 2 10170.22 10751.11 379.30 o 0 1 2 2380.49 2621.21 61.85 o 1 1 2 10239.75 10703.23 373.81 o -2 2 2 79041.20 67793.73 2153.73 o -1 2 2 4335.55 4101.85 114.78 o 0 2 2 1638.11 3154.76 92.42 o 1 2 2 4043.37 3844.43 109.01 o 2 2 2 79428.65 68140.96 2065.66 o -3 3 2 14083.18 14795.20 503.45 o -2 3 2 77952.57 73344.84 1576.77 o -1 3 2 72092.10 69741.49 1676.92 o 0 3 2 13015.56 14011.91 422.64 o 1 3 2 71998.72 69319.12 1936.25 o 2 3 2 78558.90 73884.07 1817.47 o 3 3 2 14767.86 16232.24 918.52 o -4 4 2 6520.17 7326.81 270.24 o -3 4 2 4224.86 4171.87 114.53 o -2 4 2 10360.74 8130.34 200.12 o -1 4 2 35222.52 32178.84 822.25 o 0 4 2 22783.13 16460.20 444.41 o 1 4 2 34665.62 31611.72 845.61 o 2 4 2 10471.46 7758.18 221.76 o 3 4 2 4279.30 4497.82 131.14 o 4 4 2 6624.32 7580.69 281.41 o -5 5 2 20803.46 20617.59 741.02 o -4 5 2 4341.66 4375.03 106.10 o -3 5 2 2739.34 3034.70 102.07 o -2 5 2 3511.64 3331.02 106.48 o -1 5 2 28696.97 27910.51 768.04 o 0 5 2 53.70 -35.63 35.63 o 1 5 2 28103.33 28170.67 742.00 o 2 5 2 3467.21 3327.52 122.91 o 3 5 2 2507.92 2931.72 104.09 o 4 5 2 4192.17 4098.95 123.00 o 5 5 2 21248.73 20558.10 795.12 o -6 6 2 2524.41 2112.64 139.04 o -5 6 2 9651.71 8724.69 234.55 o -4 6 2 1388.65 1837.06 104.65 o -3 6 2 7265.56 6909.93 178.23 o -2 6 2 21787.62 22472.80 529.25 o -1 6 2 11587.54 11589.10 329.83 o 0 6 2 4234.86 5253.36 215.67 o 1 6 2 11668.50 12161.92 369.13 o 2 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