#------------------------------------------------------------------------------ #$Date: 2013-10-24 17:51:33 +0300 (Thu, 24 Oct 2013) $ #$Revision: 89414 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/85/2238516.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_2238516_Fobs loop_ _publ_author_name 'Deutsch, Diana' 'Zevaco, Thomas' 'Walter, Olaf' _publ_section_title ; Bis(dimethyl sulfoxide-\kO)tetrakis(\m~2~-3,4,5-trimethoxybenzoato-\k^2^O:O')dizinc ; _journal_coeditor_code KJ2227 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m519 _journal_volume 69 _journal_year 2013 _cell_angle_alpha 90.000 _cell_angle_beta 90.082 _cell_angle_gamma 90.000 _cell_length_a 18.8545 _cell_length_b 13.9367 _cell_length_c 19.2490 _exptl_crystal_F_000 2352.00 _reflns_d_resolution_high 0.7480 _[local]_cod_data_source_file kj2227Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' dd2 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 542.23 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _space_group_symop_operation_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 2 0 0 101760.39 90730.89 5021.46 o 4 0 0 365.13 375.46 39.66 o 6 0 0 30561.96 28847.60 1802.09 o 8 0 0 39849.55 39766.80 554.65 o 10 0 0 44974.20 44040.54 1838.33 o 12 0 0 12380.97 11375.30 492.92 o 14 0 0 1002.60 887.79 125.28 o 16 0 0 1239.78 1407.49 158.45 o 18 0 0 7499.37 6745.60 1052.55 o 20 0 0 7863.32 7133.26 478.58 o 22 0 0 3843.11 4161.85 1019.41 o 24 0 0 1761.15 1812.34 274.86 o 1 1 0 1224.39 1829.83 106.75 o 3 1 0 10335.47 11187.25 241.45 o 5 1 0 62512.58 57456.33 1786.50 o 7 1 0 303.70 437.43 57.55 o 9 1 0 2824.30 3018.01 146.94 o 11 1 0 2844.22 2557.78 152.87 o 13 1 0 332.13 221.56 72.96 o 15 1 0 835.97 753.42 136.46 o 17 1 0 916.67 810.98 114.12 o 19 1 0 542.28 636.95 173.73 o 21 1 0 1529.85 1262.89 135.44 o 23 1 0 483.58 879.26 162.02 o 25 1 0 176.04 1132.40 376.37 o 0 2 0 99921.63 81831.07 4265.33 o 2 2 0 920.79 991.61 48.81 o 4 2 0 22188.60 23374.87 503.84 o 6 2 0 27846.93 30623.90 1230.77 o 8 2 0 1965.11 1358.86 59.63 o 10 2 0 5094.14 5005.20 253.92 o 12 2 0 23.49 124.73 60.33 o 14 2 0 7.45 86.20 71.84 o 16 2 0 186.22 161.47 92.32 o 18 2 0 258.18 499.73 114.35 o 20 2 0 823.96 747.79 158.93 o 22 2 0 380.67 103.53 161.56 o 24 2 0 54.69 621.41 240.71 o 1 3 0 66.00 189.28 25.56 o 3 3 0 53.14 35.82 20.47 o 5 3 0 1195.94 1207.22 56.57 o 7 3 0 403.74 457.02 33.30 o 9 3 0 3684.71 3915.88 214.19 o 11 3 0 1311.11 1126.05 82.46 o 13 3 0 22.74 42.88 61.61 o 15 3 0 904.89 1114.96 122.56 o 17 3 0 1550.96 1450.05 139.10 o 19 3 0 29.71 21.95 122.56 o 21 3 0 1167.19 918.68 167.29 o 23 3 0 448.87 397.18 188.84 o 0 4 0 205.93 732.59 288.56 o 2 4 0 41269.33 42063.52 715.09 o 4 4 0 49614.47 49680.10 1642.65 o 6 4 0 15548.04 14473.25 315.10 o 8 4 0 12979.76 12872.45 342.17 o 10 4 0 14363.10 13048.54 431.39 o 12 4 0 7471.30 7451.72 405.02 o 14 4 0 4824.83 4637.69 217.00 o 16 4 0 704.75 761.46 108.10 o 18 4 0 1347.59 1338.29 118.70 o 20 4 0 2893.62 2742.57 223.39 o 22 4 0 1382.30 1979.76 229.18 o 24 4 0 251.84 184.75 222.60 o 1 5 0 106.74 141.27 30.13 o 3 5 0 1919.14 2095.59 83.35 o 5 5 0 292.27 295.54 46.76 o 7 5 0 1132.11 1189.86 86.91 o 9 5 0 170.07 116.13 48.34 o 11 5 0 4589.26 4561.32 207.90 o 13 5 0 870.55 996.81 84.87 o 15 5 0 2418.02 2351.08 131.46 o 17 5 0 12.99 -30.58 113.66 o 19 5 0 5.35 -29.57 128.50 o 21 5 0 17.03 -11.04 192.31 o 23 5 0 36.23 61.32 209.30 o 0 6 0 18224.92 25012.39 735.68 o 2 6 0 19297.29 19553.85 447.60 o 4 6 0 48386.27 55977.09 1100.96 o 6 6 0 44.60 73.01 47.35 o 8 6 0 12323.07 12339.25 332.62 o 10 6 0 20089.30 20236.02 538.11 o 12 6 0 7559.13 6535.70 252.85 o 14 6 0 6830.05 6565.78 237.73 o 16 6 0 2354.05 2730.95 242.90 o 18 6 0 3353.77 3138.52 201.48 o 20 6 0 2294.43 2438.93 236.78 o 22 6 0 1672.33 1613.86 194.45 o 1 7 0 4333.56 4242.23 107.96 o 3 7 0 2716.31 3476.02 131.94 o 5 7 0 107.98 199.98 50.89 o 7 7 0 3347.66 3095.99 91.13 o 9 7 0 1540.65 1360.71 106.96 o 11 7 0 2288.95 2224.86 92.98 o 13 7 0 5456.70 5129.74 226.80 o 15 7 0 38.64 -68.60 88.97 o 17 7 0 661.06 817.45 117.48 o 19 7 0 279.34 172.24 188.59 o 21 7 0 268.88 325.29 190.82 o 23 7 0 384.60 384.47 309.78 o 0 8 0 8871.56 9265.96 243.04 o 2 8 0 495.73 450.04 62.25 o 4 8 0 2475.53 2084.26 114.78 o 6 8 0 12661.18 13507.88 562.85 o 8 8 0 4947.13 4740.42 198.35 o 10 8 0 4820.44 4465.33 226.33 o 12 8 0 9594.20 9519.77 271.53 o 14 8 0 7713.91 7094.30 621.18 o 16 8 0 5948.46 6268.43 379.77 o 18 8 0 2528.70 2864.98 458.37 o 20 8 0 429.15 568.20 388.83 o 22 8 0 359.35 776.79 315.13 o 1 9 0 33.99 208.98 92.69 o 3 9 0 598.36 675.35 120.07 o 5 9 0 68.84 240.27 74.25 o 7 9 0 859.85 758.78 83.15 o 9 9 0 285.50 210.17 123.88 o 11 9 0 413.01 493.18 108.88 o 13 9 0 34.55 -34.72 108.62 o 15 9 0 192.83 407.69 121.21 o 17 9 0 777.84 464.44 241.88 o 19 9 0 10.45 2.94 246.32 o 21 9 0 481.28 664.43 407.25 o 0 10 0 30626.68 29791.37 458.19 o 2 10 0 13844.51 13531.87 364.61 o 4 10 0 7782.77 7771.16 326.14 o 6 10 0 565.43 586.13 88.02 o 8 10 0 8271.53 7480.52 285.62 o 10 10 0 13323.40 12733.44 442.29 o 12 10 0 1796.43 2104.05 224.02 o 14 10 0 1126.50 1041.18 183.75 o 16 10 0 2124.48 2197.96 242.34 o 18 10 0 1811.27 2712.25 839.62 o 20 10 0 1180.87 1290.30 336.17 o 1 11 0 2820.38 3046.08 143.13 o 3 11 0 2265.35 2289.82 118.68 o 5 11 0 1448.88 1248.09 107.26 o 7 11 0 174.54 314.27 94.05 o 9 11 0 260.58 430.84 133.41 o 11 11 0 1524.75 1674.11 159.83 o 13 11 0 505.76 432.87 170.42 o 15 11 0 623.72 369.94 213.13 o 17 11 0 399.86 256.33 294.58 o 19 11 0 319.83 539.11 567.44 o 0 12 0 36613.33 37259.39 1252.31 o 2 12 0 132.26 129.79 112.70 o 4 12 0 7.99 50.96 105.51 o 6 12 0 52.40 16.14 107.49 o 8 12 0 3.60 -123.54 123.54 o 10 12 0 497.74 305.02 145.34 o 12 12 0 107.21 52.85 186.98 o 14 12 0 400.51 582.92 186.48 o 16 12 0 276.86 140.60 321.90 o 18 12 0 2.98 -0.31 356.28 o 1 13 0 2531.84 2485.26 171.02 o 3 13 0 1918.49 1674.55 169.24 o 5 13 0 1144.73 1326.24 134.25 o 7 13 0 574.00 472.91 124.46 o 9 13 0 3.15 24.00 144.96 o 11 13 0 25.78 88.46 164.17 o 13 13 0 400.75 806.08 481.95 o 15 13 0 232.39 392.90 391.35 o 17 13 0 606.43 676.97 706.62 o 0 14 0 5169.24 4750.89 263.60 o 2 14 0 14855.61 13602.22 630.14 o 4 14 0 12655.49 12057.11 430.72 o 6 14 0 7375.67 8320.96 248.61 o 8 14 0 4820.07 4887.00 260.82 o 10 14 0 3728.82 3875.78 245.20 o 12 14 0 4431.92 4682.48 346.80 o 14 14 0 2161.55 2388.80 547.88 o 16 14 0 1379.05 2199.74 485.90 o 1 15 0 53.92 -65.87 124.42 o 3 15 0 2.05 -18.78 118.54 o 5 15 0 25.07 46.65 184.83 o 7 15 0 41.68 -17.73 162.91 o 9 15 0 0.26 -92.35 208.81 o 11 15 0 12.31 -14.36 255.67 o 13 15 0 30.64 105.72 281.94 o 0 16 0 20.22 -97.96 192.07 o 2 16 0 98.47 65.63 137.03 o 4 16 0 531.45 507.75 142.32 o 6 16 0 254.82 217.78 190.87 o 8 16 0 328.66 453.06 223.21 o 10 16 0 233.03 253.09 229.30 o 1 17 0 0.03 -32.37 178.84 o 3 17 0 14.16 260.57 143.89 o 5 17 0 67.87 151.87 214.40 o 7 17 0 165.56 128.83 230.30 o 9 17 0 107.98 165.54 582.26 o 0 18 0 841.21 877.91 230.61 o 2 18 0 1786.10 1763.28 174.79 o 4 18 0 883.88 939.94 356.26 o 6 18 0 2161.46 2344.31 355.33 o -25 1 1 1117.18 800.87 227.89 o -23 1 1 1398.39 1572.18 374.68 o -21 1 1 2450.06 2451.69 317.11 o -19 1 1 2566.71 2656.01 229.21 o -17 1 1 7192.75 6614.08 404.95 o -15 1 1 5779.22 5307.50 156.09 o -13 1 1 2108.01 2453.52 172.06 o -11 1 1 2552.36 2311.96 122.88 o -9 1 1 53738.54 55903.45 1765.25 o -7 1 1 106.60 161.57 26.94 o -5 1 1 5678.72 6033.10 237.97 o -3 1 1 216675.62 178062.73 3509.64 o -1 1 1 35422.30 36586.40 1245.96 o 1 1 1 46785.61 39879.64 1354.88 o 3 1 1 7623.49 9612.81 181.57 o 5 1 1 77.28 243.39 68.09 o 7 1 1 72.26 171.44 37.55 o 9 1 1 7858.43 7215.08 192.24 o 11 1 1 22222.67 20249.35 671.55 o 13 1 1 9792.54 9544.92 352.59 o 15 1 1 5681.09 5995.16 350.69 o 17 1 1 4379.55 3921.22 214.85 o 19 1 1 2982.01 3020.18 273.04 o 21 1 1 5168.40 4344.17 462.31 o 23 1 1 1888.45 2502.71 261.67 o -24 2 1 110.46 -63.47 230.97 o -22 2 1 156.44 108.95 140.53 o -20 2 1 1109.19 1369.14 145.77 o -18 2 1 141.13 256.14 112.03 o -16 2 1 130.86 268.47 95.18 o -14 2 1 660.27 907.38 92.88 o -12 2 1 9701.04 9789.18 472.03 o -10 2 1 7316.34 6503.94 394.53 o -8 2 1 1164.34 1190.71 92.95 o -6 2 1 2175.53 2693.44 167.54 o -4 2 1 1909.32 2110.68 44.63 o -2 2 1 10970.05 12410.78 586.80 o 0 2 1 1049.92 1114.53 103.59 o 2 2 1 78.08 244.15 23.93 o 4 2 1 25116.35 22399.77 1262.54 o 6 2 1 20439.73 20983.41 675.91 o 8 2 1 75.77 52.08 38.88 o 10 2 1 8504.98 8914.46 463.63 o 12 2 1 2600.56 2252.98 105.25 o 14 2 1 1283.32 1193.85 140.28 o 16 2 1 17.26 55.16 90.47 o 18 2 1 2123.24 1965.88 247.50 o 20 2 1 119.23 142.79 138.18 o 22 2 1 549.92 762.09 174.99 o 24 2 1 284.74 617.34 236.21 o -23 3 1 249.96 253.96 170.67 o -21 3 1 768.60 902.22 259.22 o -19 3 1 1562.11 1586.77 126.21 o -17 3 1 1026.34 941.23 96.00 o -15 3 1 714.21 761.56 89.35 o -13 3 1 20969.55 18940.52 787.75 o -11 3 1 19651.91 20595.85 393.67 o -9 3 1 1383.08 1241.92 78.13 o -7 3 1 748.67 901.79 67.08 o -5 3 1 762.78 1575.58 130.04 o -3 3 1 9877.91 9794.24 234.51 o -1 3 1 15692.97 16057.70 552.59 o 1 3 1 16017.79 18008.27 752.66 o 3 3 1 899.95 639.29 53.00 o 5 3 1 6397.60 5902.56 114.53 o 7 3 1 16449.54 17401.81 698.51 o 9 3 1 20258.84 21333.48 755.12 o 11 3 1 529.87 490.96 71.90 o 13 3 1 2388.81 2505.84 166.17 o 15 3 1 3722.90 3820.12 250.57 o 17 3 1 4872.49 4240.21 216.23 o 19 3 1 602.13 605.56 125.84 o 21 3 1 82.06 133.44 156.43 o 23 3 1 378.21 472.71 208.34 o -24 4 1 109.22 -31.41 236.87 o -22 4 1 785.21 879.66 221.18 o -20 4 1 668.96 767.67 157.46 o -18 4 1 17.42 108.68 123.16 o -16 4 1 600.57 508.86 103.43 o -14 4 1 174.09 155.11 83.45 o -12 4 1 80.73 69.85 66.99 o -10 4 1 471.09 555.55 68.76 o -8 4 1 2679.05 2546.85 75.94 o -6 4 1 739.40 569.22 47.04 o -4 4 1 155.53 250.12 30.14 o -2 4 1 115.65 140.79 33.77 o 0 4 1 2630.72 2248.36 102.55 o 2 4 1 666.72 852.68 34.21 o 4 4 1 13047.25 13275.48 413.00 o 6 4 1 7539.10 6861.72 274.28 o 8 4 1 3884.47 4778.84 212.52 o 10 4 1 122.17 221.87 54.07 o 12 4 1 4308.66 4291.06 240.04 o 14 4 1 1118.85 1232.56 99.22 o 16 4 1 128.65 -13.35 104.65 o 18 4 1 1895.68 1856.27 202.51 o 20 4 1 1280.74 1474.19 157.45 o 22 4 1 572.26 668.29 244.98 o 24 4 1 43.08 -248.73 248.73 o -23 5 1 1172.61 1258.66 221.05 o -21 5 1 3067.78 2830.21 234.68 o -19 5 1 3982.49 4366.73 338.55 o -17 5 1 2394.00 2170.77 155.61 o -15 5 1 1375.21 1426.91 148.06 o -13 5 1 18623.77 17225.95 543.09 o -11 5 1 13427.47 13350.84 485.68 o -9 5 1 16521.66 15955.25 688.71 o -7 5 1 35445.64 33166.73 816.85 o -5 5 1 13623.16 12276.70 311.83 o -3 5 1 94488.70 88490.32 1709.19 o -1 5 1 136272.45 137422.83 2906.92 o 1 5 1 129349.84 129044.03 3841.45 o 3 5 1 4625.38 4006.75 199.80 o 5 5 1 24863.31 24032.16 696.60 o 7 5 1 20950.00 22044.08 1026.31 o 9 5 1 23401.42 23085.35 974.34 o 11 5 1 6660.94 6476.80 233.86 o 13 5 1 4058.54 4065.04 163.11 o 15 5 1 239.58 98.63 101.64 o 17 5 1 5106.92 4772.11 263.03 o 19 5 1 3445.71 3452.92 323.90 o 21 5 1 2814.81 3506.90 402.26 o 23 5 1 2735.84 2390.80 454.68 o -22 6 1 349.31 553.45 211.98 o -20 6 1 583.25 1220.46 232.97 o -18 6 1 352.53 339.96 164.86 o -16 6 1 664.79 825.35 198.58 o -14 6 1 476.13 451.74 88.65 o -12 6 1 3.79 -67.30 67.30 o -10 6 1 521.51 484.09 67.31 o -8 6 1 1578.17 1424.09 112.06 o -6 6 1 859.74 811.26 84.43 o -4 6 1 33.87 21.13 34.53 o -2 6 1 69.27 67.52 48.87 o 0 6 1 778.99 626.83 97.79 o 2 6 1 9910.58 11364.64 195.70 o 4 6 1 7.42 -6.64 37.89 o 6 6 1 448.35 928.10 64.36 o 8 6 1 2106.17 2304.37 101.26 o 10 6 1 261.33 426.54 70.99 o 12 6 1 1050.45 1096.72 86.64 o 14 6 1 1214.20 1193.16 89.69 o 16 6 1 1210.81 1294.70 189.07 o 18 6 1 555.72 742.70 144.37 o 20 6 1 470.13 557.28 199.93 o 22 6 1 440.10 520.83 212.67 o -23 7 1 10.39 330.50 235.47 o -21 7 1 515.47 472.24 204.51 o -19 7 1 129.37 -99.98 147.99 o -17 7 1 65.74 64.39 186.27 o -15 7 1 4781.52 4628.49 285.65 o -13 7 1 3133.82 3482.14 403.55 o -11 7 1 2305.32 2316.91 130.95 o -9 7 1 1071.90 938.93 63.04 o -7 7 1 65.82 151.82 51.79 o -5 7 1 3945.22 4779.96 182.06 o -3 7 1 4182.21 4215.91 191.54 o -1 7 1 11960.10 13856.57 448.43 o 1 7 1 8930.01 9370.88 303.01 o 3 7 1 2237.28 2401.73 77.66 o 5 7 1 575.29 604.04 64.24 o 7 7 1 151.82 86.13 53.46 o 9 7 1 49.64 65.96 65.41 o 11 7 1 266.48 209.18 87.20 o 13 7 1 845.38 873.08 100.34 o 15 7 1 792.67 987.85 152.66 o 17 7 1 22.28 372.74 157.00 o 19 7 1 187.73 311.38 168.93 o 21 7 1 133.07 61.00 258.90 o 23 7 1 25.87 361.32 302.00 o -22 8 1 545.49 896.35 483.23 o -20 8 1 484.49 616.82 278.95 o -18 8 1 128.94 166.34 187.82 o -16 8 1 567.97 507.10 137.74 o -14 8 1 79.43 -7.48 96.16 o -12 8 1 95.94 273.09 90.40 o -10 8 1 887.81 834.05 77.91 o -8 8 1 636.99 598.33 105.33 o -6 8 1 196.07 321.40 62.49 o -4 8 1 551.80 651.00 50.74 o -2 8 1 41.61 84.14 61.28 o 0 8 1 66.51 -51.85 65.26 o 2 8 1 276.86 279.38 43.43 o 4 8 1 5.33 -3.24 59.75 o 6 8 1 1744.31 1919.16 111.98 o 8 8 1 45.52 -2.21 67.54 o 10 8 1 58.07 68.81 77.65 o 12 8 1 117.22 218.93 95.88 o 14 8 1 2771.88 2529.16 204.43 o 16 8 1 164.26 228.17 184.52 o 18 8 1 655.26 924.54 230.73 o 20 8 1 445.48 238.02 284.31 o 22 8 1 1067.75 864.51 298.84 o -21 9 1 1126.57 1175.95 367.01 o -19 9 1 936.81 1542.79 439.37 o -17 9 1 3359.74 3872.34 359.24 o -15 9 1 8211.97 7682.24 610.59 o -13 9 1 3089.16 3213.98 203.61 o -11 9 1 4038.50 3752.51 176.41 o -9 9 1 9655.09 8042.97 436.07 o -7 9 1 24723.57 22767.88 691.25 o -5 9 1 30198.69 30850.80 862.53 o -3 9 1 20397.03 21029.52 451.09 o -1 9 1 39917.32 40194.50 744.04 o 1 9 1 39529.19 39480.01 855.11 o 3 9 1 31179.09 27553.60 1797.45 o 5 9 1 23283.99 24670.95 683.46 o 7 9 1 11660.78 12664.13 610.50 o 9 9 1 12617.33 11241.18 362.58 o 11 9 1 9491.82 9380.57 274.94 o 13 9 1 3225.75 3464.59 182.91 o 15 9 1 3792.21 4372.48 435.19 o 17 9 1 1441.95 1701.33 239.81 o 19 9 1 2018.83 2041.61 251.73 o 21 9 1 1919.24 2139.00 332.61 o -20 10 1 8.42 22.99 299.08 o -18 10 1 113.76 411.06 271.81 o -16 10 1 398.08 361.71 203.97 o -14 10 1 159.74 171.98 147.24 o -12 10 1 532.08 456.88 126.29 o -10 10 1 236.77 248.22 120.03 o -8 10 1 456.24 408.06 121.85 o -6 10 1 2214.64 2026.35 117.18 o -4 10 1 3032.29 2679.18 222.95 o -2 10 1 114.61 87.62 74.27 o 0 10 1 1810.54 1455.92 89.82 o 2 10 1 666.48 607.38 79.92 o 4 10 1 1661.34 1429.33 94.10 o 6 10 1 2031.53 1944.19 106.41 o 8 10 1 660.59 566.64 111.16 o 10 10 1 14.92 -51.46 121.52 o 12 10 1 77.59 -78.18 153.87 o 14 10 1 64.33 10.56 167.10 o 16 10 1 785.23 798.59 230.33 o 18 10 1 66.04 95.00 336.79 o 20 10 1 147.72 126.68 386.65 o -19 11 1 454.49 1515.41 399.51 o -17 11 1 1501.85 2137.83 348.88 o -15 11 1 1537.35 1816.31 511.02 o -13 11 1 2110.95 2051.66 180.51 o -11 11 1 916.10 1232.17 149.74 o -9 11 1 3284.84 3374.39 182.92 o -7 11 1 593.72 737.98 194.35 o -5 11 1 2713.12 2419.04 209.32 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