#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2010854.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_2010854_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 13.8199 _cell_length_b 13.8199 _cell_length_c 14.8975 _exptl_crystal_F_000 1568.00 _reflns_d_resolution_high 0.8404 _[local]_cod_data_source_file qa0237301Ksup3.hkl _[local]_cod_data_source_block 301K #BEGIN Tags that were not found in dictionaries: _shelx_title ' (NEt4)2 ZnI4 RT (SMART data) refined from che024/sbd input' _shelx_refln_list_code 4 _shelx_f_calc_maximum 383.56 _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 1 1 0 15.15 73.63 14.58 o 0 2 0 87335.36 111033.54 2972.27 o 1 2 0 50.82 62.19 17.07 o 2 2 0 43753.48 59233.71 2397.53 o 1 3 0 17.03 112.63 38.17 o 2 3 0 81061.93 89538.63 1527.60 o 3 3 0 35113.23 38147.37 903.81 o 0 4 0 7121.39 8495.59 243.15 o 1 4 0 70105.26 79688.76 1135.59 o 2 4 0 30546.31 41289.12 871.20 o 3 4 0 4307.05 5046.19 114.43 o 4 4 0 93307.00 112710.41 1344.98 o 1 5 0 16174.92 17455.00 282.16 o 2 5 0 3026.85 3201.05 75.29 o 3 5 0 3048.05 2871.01 71.69 o 4 5 0 6786.06 7082.24 134.48 o 5 5 0 34152.23 34523.73 976.74 o 0 6 0 80526.53 92173.97 1717.91 o 1 6 0 5702.65 5877.22 113.13 o 2 6 0 71915.62 80965.76 1137.06 o 3 6 0 1403.81 1804.22 51.26 o 4 6 0 43566.93 51277.94 896.84 o 5 6 0 15355.77 16153.78 245.62 o 6 6 0 10022.38 12468.92 264.18 o 1 7 0 18986.48 20161.45 309.13 o 2 7 0 6818.03 7004.34 157.94 o 3 7 0 10768.69 11260.38 259.56 o 4 7 0 8.42 52.02 45.34 o 5 7 0 206.00 176.38 41.85 o 6 7 0 257.47 268.54 40.08 o 7 7 0 913.78 850.94 68.08 o 0 8 0 8814.91 10133.46 198.87 o 1 8 0 1096.60 929.39 71.89 o 2 8 0 6072.35 6889.33 151.78 o 3 8 0 345.81 305.65 52.79 o 4 8 0 1974.35 2254.95 70.76 o 5 8 0 2194.04 2188.76 62.22 o 6 8 0 2517.48 2597.09 60.05 o 7 8 0 126.25 78.77 45.02 o 8 8 0 17897.04 19513.25 415.09 o 1 9 0 243.50 368.38 54.18 o 2 9 0 1967.68 1994.24 68.15 o 3 9 0 3898.62 3947.65 106.92 o 4 9 0 4256.13 3890.04 80.04 o 5 9 0 969.35 970.10 56.68 o 6 9 0 3656.30 3691.81 86.01 o 7 9 0 52.09 70.94 50.08 o 8 9 0 29.97 44.15 57.17 o 9 9 0 1326.34 1407.64 97.29 o 0 10 0 5652.62 5341.12 261.56 o 1 10 0 12062.81 11965.08 300.94 o 2 10 0 13881.25 14818.31 403.15 o 3 10 0 22.04 8.22 63.77 o 4 10 0 5158.67 5451.17 127.30 o 5 10 0 19.65 -52.64 52.64 o 6 10 0 3181.87 3180.99 77.86 o 7 10 0 16.37 -6.40 53.22 o 8 10 0 5295.38 5399.08 101.32 o 9 10 0 16.01 21.08 54.27 o 10 10 0 1143.57 1257.60 101.16 o 1 11 0 584.90 738.84 75.44 o 2 11 0 911.23 736.30 70.66 o 3 11 0 2131.63 2252.76 82.12 o 4 11 0 182.76 138.14 67.63 o 5 11 0 36.09 -11.67 62.32 o 6 11 0 2614.71 2792.20 108.04 o 7 11 0 42.31 52.24 58.70 o 8 11 0 875.28 929.75 66.30 o 9 11 0 186.09 125.21 90.80 o 10 11 0 65.43 91.99 107.58 o 11 11 0 31.11 46.07 145.49 o 0 12 0 2674.85 2382.35 167.52 o 1 12 0 321.87 381.88 72.23 o 2 12 0 5577.10 5214.86 208.06 o 3 12 0 352.73 183.52 64.25 o 4 12 0 5823.89 6216.93 183.61 o 5 12 0 98.54 99.41 67.57 o 6 12 0 444.01 436.01 70.83 o 7 12 0 52.92 20.09 79.48 o 8 12 0 274.30 200.96 77.97 o 9 12 0 147.47 231.22 89.61 o 10 12 0 69.05 25.27 106.56 o 11 12 0 3.87 152.65 105.72 o 1 13 0 27.16 -11.02 71.44 o 2 13 0 236.90 320.60 69.43 o 3 13 0 655.89 672.73 73.75 o 4 13 0 109.64 45.00 67.72 o 5 13 0 555.08 534.08 75.20 o 6 13 0 129.02 101.54 80.10 o 7 13 0 0.00 -58.41 79.57 o 8 13 0 31.99 47.15 88.23 o 9 13 0 3.05 -0.80 122.08 o 10 13 0 181.46 169.67 183.16 o 0 14 0 63.84 -41.23 100.07 o 1 14 0 107.23 45.21 83.46 o 2 14 0 180.87 179.85 89.13 o 3 14 0 353.94 445.53 82.40 o 4 14 0 427.75 282.00 72.34 o 5 14 0 213.91 210.00 79.75 o 6 14 0 567.97 665.19 89.44 o 7 14 0 13.72 21.28 85.31 o 8 14 0 511.73 524.17 109.23 o 1 15 0 0.07 5.02 94.76 o 2 15 0 16.61 -96.50 96.50 o 3 15 0 23.62 83.93 86.89 o 4 15 0 76.62 34.18 81.65 o 5 15 0 326.08 359.64 83.67 o 6 15 0 65.80 121.32 92.83 o 0 16 0 1021.73 1202.95 248.82 o 1 16 0 174.18 206.12 105.40 o 2 16 0 626.50 782.35 139.50 o 3 16 0 157.44 128.18 103.08 o 0 0 1 4823.12 3638.93 2500.83 o -1 1 1 117255.25 141485.08 3643.65 o 0 1 1 208.07 198.86 16.16 o 1 1 1 117612.19 131805.14 5184.96 o -2 2 1 58334.90 70411.24 1054.39 o -1 2 1 17489.63 19001.97 382.08 o 0 2 1 47.78 96.29 16.39 o 1 2 1 17180.14 18518.81 619.72 o 2 2 1 58288.88 71439.98 3181.57 o -3 3 1 3894.99 4467.56 127.29 o -2 3 1 7224.52 7983.01 187.44 o -1 3 1 143.62 132.87 39.33 o 0 3 1 63776.85 70896.73 1909.00 o 1 3 1 147.35 225.40 56.48 o 2 3 1 7123.72 7127.41 188.61 o 3 3 1 4123.56 4715.25 198.93 o -4 4 1 38808.21 39319.73 729.83 o -3 4 1 10308.37 12647.71 200.00 o -2 4 1 25446.62 30989.17 619.40 o -1 4 1 29578.77 37131.67 999.84 o 0 4 1 49774.16 52658.32 1117.61 o 1 4 1 29711.09 36565.79 721.67 o 2 4 1 25287.05 31125.65 409.06 o 3 4 1 10123.26 12027.67 317.27 o 4 4 1 38874.07 38825.04 416.48 o -5 5 1 39919.80 46501.78 1309.60 o -4 5 1 3382.72 3835.50 62.61 o -3 5 1 55596.95 65175.44 1203.56 o -2 5 1 625.50 654.06 40.05 o -1 5 1 25151.12 29101.96 519.13 o 0 5 1 14899.71 16151.22 312.69 o 1 5 1 25079.79 27540.10 558.80 o 2 5 1 627.23 685.24 49.61 o 3 5 1 56169.47 64379.78 1090.05 o 4 5 1 3386.11 3961.72 90.14 o 5 5 1 40284.27 48886.80 1478.54 o -6 6 1 7971.69 8369.68 90.22 o -5 6 1 5598.41 6140.40 83.34 o -4 6 1 8238.80 9034.25 156.25 o -3 6 1 6404.68 6246.47 114.65 o -2 6 1 40608.40 43957.94 1068.46 o -1 6 1 2571.21 2525.29 58.55 o 0 6 1 12971.07 14581.40 466.58 o 1 6 1 2569.70 2403.91 94.56 o 2 6 1 40574.73 43331.31 990.52 o 3 6 1 6394.17 6246.42 109.85 o 4 6 1 8212.82 9043.73 217.44 o 5 6 1 5583.87 5976.12 105.89 o 6 6 1 7886.50 8200.88 97.08 o -7 7 1 1978.56 2006.26 73.79 o -6 7 1 2725.85 2803.62 51.10 o -5 7 1 352.09 455.39 36.68 o -4 7 1 124.14 41.15 38.35 o -3 7 1 9071.49 10547.93 168.71 o -2 7 1 17507.91 18344.09 410.76 o -1 7 1 16179.09 17946.34 421.47 o 0 7 1 10020.30 10454.52 322.90 o 1 7 1 16173.98 17804.23 249.21 o 2 7 1 17491.31 18133.51 467.74 o 3 7 1 9045.09 10221.07 233.77 o 4 7 1 123.10 61.45 45.75 o 5 7 1 344.59 462.59 45.44 o 6 7 1 2711.26 2760.88 61.93 o 7 7 1 2048.81 2056.50 104.93 o -8 8 1 894.86 1415.68 166.18 o -7 8 1 2573.08 2792.55 55.18 o -6 8 1 3613.01 3793.24 58.20 o -5 8 1 10640.76 11015.91 202.20 o -4 8 1 8628.30 9422.14 208.92 o -3 8 1 391.58 416.12 48.66 o -2 8 1 12300.91 11437.77 205.97 o -1 8 1 5183.85 5224.03 143.60 o 0 8 1 9560.75 9298.75 230.46 o 1 8 1 5190.98 5039.50 176.65 o 2 8 1 12216.76 11403.10 347.75 o 3 8 1 386.15 486.57 55.66 o 4 8 1 8643.00 8779.81 238.36 o 5 8 1 10694.60 11131.20 192.78 o 6 8 1 3580.91 3725.56 72.91 o 7 8 1 2569.99 2844.14 74.05 o 8 8 1 872.09 807.72 78.00 o -9 9 1 6330.86 6313.19 122.09 o -8 9 1 128.94 113.21 58.14 o -7 9 1 4703.95 4456.08 91.34 o -6 9 1 302.87 311.09 53.12 o -5 9 1 88.67 -7.62 48.42 o -4 9 1 613.95 604.81 62.97 o -3 9 1 959.09 1105.60 95.01 o -2 9 1 900.63 962.51 57.14 o -1 9 1 889.14 933.37 54.81 o 0 9 1 8678.50 8367.31 229.96 o 1 9 1 887.24 955.61 60.10 o 2 9 1 901.15 1161.43 62.57 o 3 9 1 961.67 970.00 63.28 o 4 9 1 607.61 596.51 63.54 o 5 9 1 103.21 8.71 57.53 o 6 9 1 293.86 325.87 51.94 o 7 9 1 4746.59 4607.20 84.49 o 8 9 1 131.22 130.94 46.63 o 9 9 1 6331.31 6228.55 339.34 o -10 10 1 845.09 749.73 128.48 o -9 10 1 53.33 -51.57 72.16 o -8 10 1 504.50 628.26 66.33 o -7 10 1 438.93 433.69 59.42 o -6 10 1 1800.60 1939.12 74.50 o -5 10 1 1357.51 1388.85 74.18 o -4 10 1 5380.27 5148.38 101.47 o -3 10 1 76.49 -48.96 63.05 o -2 10 1 8194.25 8161.31 203.83 o -1 10 1 1175.60 1024.63 75.76 o 0 10 1 2049.01 1992.77 120.14 o 1 10 1 1180.29 1055.59 70.34 o 2 10 1 8152.04 8567.55 234.81 o 3 10 1 77.30 -55.70 61.90 o 4 10 1 5399.16 5050.17 122.82 o 5 10 1 1337.48 1374.85 72.17 o 6 10 1 1788.74 1932.37 93.77 o 7 10 1 435.03 397.42 52.42 o 8 10 1 508.44 535.05 60.41 o 9 10 1 53.01 53.92 60.80 o 10 10 1 846.02 755.84 104.85 o -11 11 1 16.89 84.62 140.99 o -10 11 1 20.72 66.08 101.65 o -9 11 1 180.98 77.43 83.38 o -8 11 1 4.22 5.37 71.57 o -7 11 1 464.60 401.91 73.48 o -6 11 1 258.08 304.75 64.31 o -5 11 1 2240.14 2406.17 83.22 o -4 11 1 669.93 611.49 70.43 o -3 11 1 9871.55 9909.90 164.82 o -2 11 1 107.81 222.25 76.25 o -1 11 1 5238.77 4998.64 206.83 o 0 11 1 2377.08 1645.33 104.49 o 1 11 1 5296.20 4930.11 232.51 o 2 11 1 109.70 111.51 68.63 o 3 11 1 9892.56 10104.48 309.87 o 4 11 1 689.35 587.19 71.26 o 5 11 1 2227.50 2562.31 88.64 o 6 11 1 258.50 358.56 65.84 o 7 11 1 462.82 431.42 57.68 o 8 11 1 4.72 78.34 64.30 o 9 11 1 181.11 95.21 60.57 o 10 11 1 20.24 -12.53 74.49 o 11 11 1 14.32 180.26 155.05 o -11 12 1 136.40 236.69 106.93 o -10 12 1 111.09 329.48 108.70 o -9 12 1 48.97 45.19 89.67 o -8 12 1 495.16 562.33 84.33 o -7 12 1 1092.91 1206.22 83.97 o -6 12 1 1076.04 1089.06 105.15 o -5 12 1 531.18 556.54 66.88 o -4 12 1 1213.80 1320.72 71.06 o -3 12 1 249.11 257.99 68.74 o -2 12 1 557.52 594.13 74.13 o -1 12 1 164.33 12.67 67.42 o 0 12 1 1411.14 1353.60 82.58 o 1 12 1 166.10 109.50 68.05 o 2 12 1 558.93 580.04 67.82 o 3 12 1 248.69 255.60 75.25 o 4 12 1 1229.25 1458.74 95.08 o 5 12 1 530.35 624.03 73.58 o 6 12 1 1062.57 1065.08 76.94 o 7 12 1 1089.99 1191.34 68.67 o 8 12 1 495.06 665.94 98.44 o 9 12 1 48.37 -30.95 89.20 o 10 12 1 109.70 53.16 102.99 o 11 12 1 135.40 280.31 116.74 o -10 13 1 61.42 -149.89 253.02 o -9 13 1 123.34 247.36 103.60 o -8 13 1 34.83 -11.19 86.50 o -7 13 1 105.42 125.48 82.16 o -6 13 1 12.13 -7.53 78.91 o -5 13 1 463.81 448.40 82.31 o -4 13 1 6.71 39.50 67.89 o -3 13 1 1482.60 1387.37 80.15 o -2 13 1 767.63 839.86 82.82 o -1 13 1 43.40 0.03 70.53 o 0 13 1 1926.77 2320.18 158.86 o 1 13 1 36.89 14.44 73.50 o 2 13 1 767.71 714.87 72.65 o 3 13 1 1478.21 1254.88 79.18 o 4 13 1 6.35 28.20 69.96 o 5 13 1 464.01 429.43 74.66 o 6 13 1 12.85 12.66 77.04 o 7 13 1 100.66 27.71 87.46 o 8 13 1 33.99 46.29 89.05 o 9 13 1 120.56 32.37 91.36 o -8 14 1 135.38 135.81 101.54 o -7 14 1 73.72 113.26 89.47 o -6 14 1 274.76 258.27 82.81 o -5 14 1 239.14 198.28 76.63 o -4 14 1 221.41 225.77 81.60 o -3 14 1 540.13 517.69 94.00 o -2 14 1 780.86 725.17 81.84 o -1 14 1 133.12 98.46 86.33 o 0 14 1 673.66 593.80 85.28 o 1 14 1 133.12 54.79 73.95 o 2 14 1 782.59 768.15 84.51 o 3 14 1 538.67 435.85 74.92 o 4 14 1 218.05 248.50 72.66 o 5 14 1 242.11 267.53 72.55 o 6 14 1 272.13 258.92 87.09 o 7 14 1 72.33 152.26 94.02 o 8 14 1 138.37 299.44 98.14 o -6 15 1 3.83 -29.84 81.57 o -5 15 1 146.35 15.52 79.98 o -4 15 1 291.74 324.96 91.33 o -3 15 1 176.72 152.80 101.94 o -2 15 1 188.63 235.12 102.83 o -1 15 1 96.61 34.35 98.26 o 0 15 1 0.43 -21.12 92.49 o 1 15 1 97.20 118.69 82.41 o 2 15 1 187.58 203.10 76.57 o 3 15 1 177.33 32.16 71.28 o 4 15 1 293.54 304.87 71.49 o 5 15 1 145.90 133.47 91.40 o 6 15 1 4.13 10.72 90.25 o -3 16 1 49.25 145.10 109.41 o -2 16 1 95.95 160.13 106.11 o -1 16 1 32.39 -60.99 101.08 o 0 16 1 64.62 139.73 106.80 o 1 16 1 32.08 14.57 99.08 o 2 16 1 97.43 100.90 99.88 o 3 16 1 48.46 1.03 102.82 o 0 0 2 70422.91 67801.16 607.97 o -1 1 2 10008.24 10973.00 347.84 o 0 1 2 2264.48 2654.65 93.92 o 1 1 2 10022.76 12350.11 769.34 o -2 2 2 69951.36 67519.67 3310.05 o -1 2 2 3406.23 3848.60 128.62 o 0 2 2 2791.99 4390.63 176.24 o 1 2 2 3302.51 3712.33 189.18 o 2 2 2 70071.38 69499.57 4409.79 o -3 3 2 13513.36 19367.07 371.09 o -2 3 2 65937.13 74069.10 989.65 o -1 3 2 66611.08 74782.16 1592.82 o 0 3 2 13291.29 15925.22 823.73 o 1 3 2 66618.66 69123.36 1774.72 o 2 3 2 66153.47 71159.88 2709.34 o 3 3 2 13683.33 18079.55 742.35 o -4 4 2 4466.24 5646.12 165.79 o -3 4 2 4392.84 4757.44 87.23 o -2 4 2 9673.93 10019.42 161.75 o -1 4 2 30287.52 31747.25 666.13 o 0 4 2 19862.92 14727.82 362.22 o 1 4 2 30081.82 30227.75 761.80 o 2 4 2 9715.42 8690.34 320.50 o 3 4 2 4392.43 4531.27 107.35 o 4 4 2 4454.92 5805.80 355.34 o -5 5 2 13634.87 14336.18 257.45 o -4 5 2 2851.73 3261.09 54.69 o -3 5 2 2509.32 3218.02 78.34 o -2 5 2 3857.32 4106.88 97.35 o -1 5 2 21606.11 21754.94 530.37 o 0 5 2 239.95 127.29 35.23 o 1 5 2 21429.48 20875.04 609.37 o 2 5 2 3842.45 3824.57 85.11 o 3 5 2 2431.06 2838.71 140.52 o 4 5 2 2811.19 2958.30 88.10 o 5 5 2 13754.52 13689.43 825.58 o -6 6 2 1175.06 918.63 49.26 o -5 6 2 4473.77 5071.87 98.86 o -4 6 2 2358.17 3139.47 59.43 o -3 6 2 5299.19 5745.86 86.99 o -2 6 2 15326.54 16232.80 508.87 o -1 6 2 8363.18 9640.65 183.96 o 0 6 2 4803.95 5993.35 162.49 o 1 6 2 8380.29 8929.73 175.98 o 2 6 2 15020.65 15016.79 439.66 o 3 6 2 5347.08 5394.59 178.63 o 4 6 2 2337.00 3038.09 86.09 o 5 6 2 4439.69 4808.02 139.70 o 6 6 2 1203.00 1061.69 75.61 o -7 7 2 6737.56 6826.53 168.21 o -6 7 2 1748.58 1810.10 55.80 o -5 7 2 5755.75 6056.14 133.29 o -4 7 2 274.36 238.95 38.76 o -3 7 2 12642.24 12815.06 383.44 o -2 7 2 4907.72 4971.24 144.02 o -1 7 2 18416.93 17896.53 293.75 o 0 7 2 5526.29 5138.25 97.16 o 1 7 2 18337.97 17309.35 533.69 o 2 7 2 4904.09 4984.81 204.97 o 3 7 2 12612.83 12113.07 327.09 o 4 7 2 269.20 215.71 50.84 o 5 7 2 5701.75 5758.00 154.53 o 6 7 2 1722.10 1733.11 50.10 o 7 7 2 6716.81 6999.00 237.64 o -8 8 2 2519.60 2665.34 196.79 o -7 8 2 1046.09 1280.22 62.80 o -6 8 2 1287.65 1444.28 53.54 o -5 8 2 3089.43 3064.57 60.57 o -4 8 2 5008.34 5489.37 77.09 o -3 8 2 5730.56 6039.08 144.10 o -2 8 2 1940.65 1814.85 67.20 o -1 8 2 3167.69 3397.48 67.74 o 0 8 2 2367.91 2135.03 58.99 o 1 8 2 3172.41 3098.91 148.72 o 2 8 2 1895.80 1648.87 83.51 o 3 8 2 5766.67 5845.77 144.62 o 4 8 2 5001.15 5195.17 143.94 o 5 8 2 3051.71 3092.58 124.27 o 6 8 2 1295.92 1429.80 65.65 o 7 8 2 1034.47 1126.45 51.39 o 8 8 2 2482.57 2367.30 124.95 o -9 9 2 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