#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:53:09 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181307 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/85/2238527.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_2238527_Fobs loop_ _publ_author_name 'Arman, Hadi D.' 'Poplaukhin, Pavel' 'Tiekink, Edward R. T.' _publ_section_title ; {[Ethyl(pyridin-4-ylmethyl)carbamothioyl]sulfanido-\k^2^S,S'}(1,4,7,10,13,16-hexaoxacyclooctadecane-\k^6^O)potassium ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m479 _journal_page_last m480 _journal_volume 69 _journal_year 2013 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 96.010 _cell_angle_gamma 90.000 _cell_length_a 17.0770 _cell_length_b 17.8160 _cell_length_c 8.5107 _exptl_crystal_F_000 1096.00 _reflns_d_resolution_high 0.7696 _cod_data_source_file lh5639Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' cd0129a' _shelx_refln_list_code 4 _shelx_f_calc_maximum 171.36 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 3 0 0 1042.11 844.46 19.22 o 4 0 0 10173.19 10346.00 130.69 o 5 0 0 56.19 46.60 5.37 o 6 0 0 2867.34 2502.15 76.05 o 7 0 0 1730.96 1610.32 57.53 o 8 0 0 1156.69 1083.27 45.62 o 9 0 0 3656.68 3540.16 152.97 o 11 0 0 5648.79 5540.49 80.56 o 12 0 0 12070.99 11830.70 278.91 o 13 0 0 1683.99 1583.92 52.53 o 14 0 0 1255.23 1168.93 63.37 o 15 0 0 1158.85 1090.98 58.96 o 16 0 0 266.03 240.55 25.86 o 17 0 0 61.93 79.45 16.06 o 18 0 0 64.86 71.60 12.77 o 19 0 0 0.58 35.75 14.10 o 20 0 0 304.56 334.58 28.63 o 21 0 0 465.55 547.34 35.75 o 22 0 0 626.18 769.75 87.79 o 2 1 0 4296.04 4001.77 47.01 o 3 1 0 1172.77 1030.14 25.66 o 4 1 0 16.69 53.77 6.87 o 5 1 0 9399.72 9178.98 99.07 o 6 1 0 1098.50 883.41 15.89 o 7 1 0 1051.07 918.46 16.66 o 8 1 0 255.34 292.75 11.40 o 9 1 0 226.27 203.74 13.38 o 10 1 0 600.57 616.56 28.10 o 11 1 0 32.63 31.44 4.22 o 12 1 0 117.05 121.73 13.53 o 13 1 0 18.91 23.05 5.08 o 14 1 0 18.71 36.78 12.72 o 15 1 0 635.50 575.03 29.83 o 16 1 0 2.80 4.99 4.67 o 17 1 0 1830.24 1666.19 53.93 o 18 1 0 296.79 330.28 23.85 o 19 1 0 429.87 477.27 24.33 o 20 1 0 111.91 117.77 11.22 o 21 1 0 4.38 18.18 20.52 o 22 1 0 36.72 54.62 9.26 o 0 2 0 69.55 82.14 3.56 o 1 2 0 187.19 171.21 4.98 o 2 2 0 2647.45 2595.88 58.72 o 3 2 0 267.83 263.70 7.14 o 4 2 0 703.56 687.39 18.71 o 5 2 0 460.67 478.75 12.91 o 6 2 0 973.71 958.69 28.57 o 7 2 0 3042.09 3105.23 47.11 o 8 2 0 142.07 172.83 9.44 o 9 2 0 4282.51 4525.04 57.21 o 10 2 0 2343.00 2256.52 56.11 o 11 2 0 2.28 6.96 3.24 o 12 2 0 2701.31 2707.60 72.38 o 13 2 0 22.68 19.76 4.35 o 14 2 0 636.51 585.81 62.26 o 15 2 0 10.38 10.27 4.17 o 16 2 0 33.92 26.73 6.33 o 17 2 0 194.37 177.42 14.18 o 18 2 0 9.76 16.64 5.94 o 19 2 0 223.71 223.51 15.63 o 20 2 0 6.58 6.62 8.81 o 21 2 0 36.32 67.73 17.46 o 1 3 0 5228.47 4964.75 89.24 o 2 3 0 1100.31 1064.06 22.15 o 3 3 0 6044.95 6240.13 86.11 o 4 3 0 0.69 -0.90 4.37 o 5 3 0 18246.76 18949.90 165.21 o 6 3 0 311.03 325.98 25.06 o 7 3 0 930.51 778.35 18.57 o 8 3 0 3906.58 4283.84 69.50 o 9 3 0 729.14 824.57 26.05 o 10 3 0 31.68 38.91 9.26 o 11 3 0 494.48 562.15 51.65 o 12 3 0 2530.49 2493.77 50.13 o 13 3 0 61.98 61.18 10.41 o 14 3 0 683.59 601.68 82.94 o 15 3 0 678.48 597.63 75.09 o 16 3 0 23.66 20.03 7.80 o 17 3 0 603.79 580.06 11.17 o 18 3 0 1442.13 1414.04 48.65 o 19 3 0 534.15 590.88 27.13 o 20 3 0 609.60 684.12 54.99 o 21 3 0 626.46 649.66 46.71 o 0 4 0 17802.45 18046.44 218.48 o 1 4 0 2576.92 2707.27 50.38 o 2 4 0 5102.06 5107.38 181.02 o 3 4 0 289.97 367.59 28.68 o 4 4 0 1050.11 1098.80 320.18 o 5 4 0 721.09 711.20 24.63 o 6 4 0 13170.50 13483.76 182.40 o 7 4 0 237.83 289.05 24.06 o 8 4 0 460.33 523.78 43.61 o 9 4 0 0.13 21.99 5.24 o 10 4 0 0.30 1.46 4.47 o 11 4 0 6.20 13.92 5.35 o 12 4 0 193.70 215.08 15.74 o 13 4 0 54.81 70.71 7.51 o 14 4 0 568.25 648.45 25.29 o 15 4 0 846.03 822.34 27.03 o 16 4 0 19.43 20.07 4.30 o 17 4 0 813.87 770.53 26.57 o 18 4 0 979.94 921.49 73.94 o 19 4 0 39.58 25.83 8.43 o 20 4 0 58.04 31.90 21.53 o 21 4 0 0.34 18.03 8.66 o 1 5 0 1007.05 835.53 23.65 o 2 5 0 477.55 441.86 13.73 o 3 5 0 6014.70 5954.15 55.89 o 4 5 0 872.40 896.29 34.22 o 5 5 0 4223.78 4446.78 118.90 o 6 5 0 109.87 92.06 13.12 o 7 5 0 8776.52 9603.79 91.24 o 8 5 0 6973.99 7472.18 178.56 o 9 5 0 1316.28 1423.33 64.05 o 10 5 0 0.36 8.76 6.72 o 11 5 0 625.04 650.65 35.20 o 12 5 0 3931.85 4066.81 215.31 o 13 5 0 522.19 593.04 67.37 o 14 5 0 0.81 11.18 9.58 o 15 5 0 629.89 605.38 71.42 o 16 5 0 1327.23 1266.55 43.55 o 17 5 0 674.17 684.13 27.22 o 18 5 0 1041.50 955.69 83.19 o 19 5 0 257.06 250.89 17.71 o 20 5 0 102.75 129.08 28.98 o 21 5 0 82.78 84.96 31.74 o 0 6 0 3908.74 4220.73 94.64 o 1 6 0 766.96 759.42 22.30 o 2 6 0 2927.41 2878.95 54.37 o 3 6 0 628.89 583.67 28.53 o 4 6 0 556.56 513.35 27.45 o 5 6 0 2297.81 2453.88 119.80 o 6 6 0 495.24 497.80 25.36 o 7 6 0 3508.78 4208.34 68.80 o 8 6 0 1449.15 1445.34 40.04 o 9 6 0 311.56 328.26 24.71 o 10 6 0 4309.80 4187.74 207.98 o 11 6 0 851.33 945.44 48.67 o 13 6 0 27.71 36.34 11.10 o 14 6 0 940.69 907.58 72.43 o 15 6 0 140.14 132.61 9.91 o 16 6 0 181.74 187.31 19.38 o 17 6 0 13.45 17.51 5.56 o 18 6 0 24.47 12.49 4.02 o 19 6 0 211.37 231.80 16.47 o 20 6 0 830.50 807.56 72.81 o 21 6 0 106.42 128.15 29.08 o 1 7 0 3529.74 3475.47 78.72 o 2 7 0 1560.20 1650.86 36.74 o 3 7 0 1162.74 1198.12 79.38 o 4 7 0 689.41 730.96 38.65 o 5 7 0 1598.96 1707.61 44.46 o 6 7 0 685.03 693.70 50.08 o 7 7 0 30.51 44.57 12.49 o 8 7 0 114.06 132.23 16.67 o 9 7 0 289.39 304.14 29.47 o 10 7 0 8.88 14.25 7.33 o 11 7 0 2138.49 2072.73 51.66 o 12 7 0 795.61 759.99 39.56 o 13 7 0 1541.20 1597.26 89.72 o 14 7 0 492.45 478.16 34.87 o 15 7 0 307.33 349.06 23.34 o 16 7 0 415.37 474.97 38.90 o 17 7 0 5.93 14.63 3.78 o 18 7 0 891.09 908.02 38.53 o 19 7 0 2.07 7.14 12.19 o 20 7 0 32.15 45.86 11.21 o 21 7 0 19.37 19.01 7.70 o 0 8 0 17732.95 18105.30 222.97 o 1 8 0 227.16 274.34 18.24 o 2 8 0 9257.08 9813.92 318.68 o 3 8 0 2190.14 2005.75 139.04 o 4 8 0 939.71 795.33 61.09 o 5 8 0 2816.50 2934.03 56.41 o 6 8 0 13657.62 13042.88 555.06 o 7 8 0 4451.28 4791.17 144.14 o 8 8 0 572.98 670.88 77.60 o 9 8 0 81.44 92.42 12.72 o 10 8 0 1409.80 1343.09 86.16 o 11 8 0 121.96 118.84 13.80 o 12 8 0 0.45 17.36 14.18 o 13 8 0 1086.32 1039.77 37.09 o 14 8 0 47.46 67.70 9.71 o 15 8 0 394.23 416.84 34.93 o 16 8 0 62.00 42.05 9.85 o 17 8 0 579.18 620.92 37.02 o 18 8 0 192.03 188.73 14.84 o 19 8 0 141.73 129.91 16.14 o 20 8 0 179.87 185.16 37.01 o 2 9 0 645.82 589.22 19.16 o 3 9 0 1473.56 1360.94 51.06 o 4 9 0 8.59 5.30 3.06 o 5 9 0 778.21 746.65 47.57 o 6 9 0 74.24 109.18 11.89 o 7 9 0 2.30 6.82 5.40 o 8 9 0 1575.27 1640.12 54.34 o 9 9 0 179.97 199.15 36.78 o 10 9 0 301.29 338.98 24.86 o 11 9 0 199.97 213.67 16.16 o 12 9 0 19.49 18.18 6.67 o 13 9 0 569.30 627.25 39.61 o 14 9 0 9.73 9.58 7.59 o 15 9 0 991.72 971.03 88.34 o 16 9 0 224.47 214.69 32.12 o 17 9 0 203.69 216.91 14.21 o 18 9 0 72.45 60.03 6.51 o 19 9 0 37.59 28.19 7.05 o 20 9 0 210.31 199.47 19.20 o 0 10 0 2210.71 2268.44 62.75 o 1 10 0 843.90 842.96 28.59 o 2 10 0 136.78 160.21 13.31 o 3 10 0 1616.17 1703.75 54.14 o 4 10 0 3448.73 3553.38 91.92 o 5 10 0 24.17 15.57 4.13 o 6 10 0 3619.73 3492.50 82.56 o 7 10 0 48.15 51.50 8.77 o 8 10 0 1819.84 1767.86 74.52 o 9 10 0 872.37 873.63 56.55 o 10 10 0 2.78 22.76 10.04 o 11 10 0 1334.95 1226.29 42.62 o 12 10 0 538.40 549.97 22.45 o 13 10 0 494.53 580.55 46.61 o 14 10 0 42.29 68.08 10.47 o 15 10 0 284.06 320.84 23.43 o 16 10 0 1352.45 1484.63 71.32 o 17 10 0 355.93 356.04 26.93 o 18 10 0 913.24 965.64 48.63 o 19 10 0 619.51 592.88 26.72 o 1 11 0 108.56 134.25 13.69 o 2 11 0 3677.93 3330.23 76.12 o 3 11 0 51.89 77.29 8.61 o 4 11 0 80.52 108.29 12.63 o 5 11 0 954.54 942.21 41.04 o 6 11 0 0.25 14.09 4.67 o 7 11 0 849.24 839.57 56.97 o 8 11 0 141.64 164.78 14.26 o 9 11 0 76.67 110.25 13.21 o 10 11 0 561.35 652.20 35.95 o 11 11 0 13.47 2.24 4.71 o 12 11 0 1749.75 1556.25 85.41 o 13 11 0 261.90 249.11 16.08 o 14 11 0 506.27 478.09 44.79 o 15 11 0 256.23 296.07 32.26 o 16 11 0 0.52 4.35 5.97 o 17 11 0 567.16 563.27 35.10 o 18 11 0 0.04 9.81 8.43 o 19 11 0 15.30 22.28 10.01 o 0 12 0 0.09 5.15 5.52 o 1 12 0 409.80 432.76 29.72 o 2 12 0 1768.72 1598.86 79.61 o 3 12 0 832.58 850.61 25.66 o 5 12 0 88.14 102.85 13.26 o 6 12 0 2848.76 2840.19 65.78 o 7 12 0 173.09 193.78 13.64 o 8 12 0 1262.94 1338.91 86.86 o 9 12 0 16.14 13.04 10.49 o 10 12 0 148.69 147.89 12.17 o 11 12 0 131.22 151.73 16.21 o 12 12 0 83.04 78.93 14.47 o 13 12 0 2.05 5.29 10.29 o 14 12 0 115.24 117.39 15.28 o 15 12 0 267.22 310.87 20.54 o 16 12 0 267.76 301.64 27.93 o 17 12 0 824.53 967.00 59.39 o 18 12 0 364.39 406.15 40.02 o 1 13 0 767.55 662.28 66.51 o 2 13 0 1643.49 1504.28 57.28 o 3 13 0 1266.38 1179.00 36.11 o 4 13 0 532.41 469.03 65.25 o 5 13 0 221.99 248.33 20.42 o 6 13 0 193.21 249.80 16.87 o 7 13 0 7.24 19.53 6.54 o 8 13 0 389.16 390.39 28.31 o 9 13 0 790.23 765.31 39.80 o 10 13 0 73.73 82.77 8.49 o 11 13 0 1859.65 1844.82 57.20 o 12 13 0 725.47 781.41 40.32 o 13 13 0 151.22 185.85 38.48 o 14 13 0 805.10 932.10 37.08 o 15 13 0 0.10 -3.07 7.22 o 16 13 0 0.18 10.96 5.24 o 17 13 0 178.50 163.37 30.61 o 18 13 0 176.43 189.24 17.44 o 0 14 0 1.30 2.23 6.52 o 1 14 0 226.39 248.93 19.47 o 2 14 0 1273.30 1207.64 35.65 o 3 14 0 2680.57 2437.00 58.62 o 4 14 0 95.12 132.10 11.45 o 5 14 0 6165.50 6025.52 109.58 o 6 14 0 1432.48 1332.34 33.33 o 7 14 0 20.51 9.02 12.02 o 8 14 0 111.87 111.31 9.30 o 9 14 0 88.54 118.02 10.70 o 10 14 0 505.89 536.70 31.59 o 11 14 0 410.24 451.97 30.77 o 12 14 0 29.73 35.41 8.43 o 13 14 0 374.93 391.20 26.17 o 14 14 0 282.49 269.77 18.71 o 15 14 0 465.90 527.34 55.10 o 16 14 0 15.33 9.87 5.13 o 17 14 0 83.72 62.45 12.70 o 1 15 0 3480.34 3410.57 129.29 o 2 15 0 813.21 766.80 29.18 o 3 15 0 174.54 182.32 13.75 o 4 15 0 131.49 135.50 13.66 o 5 15 0 12.12 19.29 22.06 o 6 15 0 70.12 62.05 9.83 o 7 15 0 417.72 423.16 24.50 o 8 15 0 293.06 330.91 21.57 o 9 15 0 287.10 343.33 25.77 o 10 15 0 140.02 127.75 15.05 o 11 15 0 1731.22 1795.31 167.82 o 12 15 0 127.57 132.74 17.14 o 13 15 0 763.77 788.53 68.36 o 14 15 0 23.97 30.94 11.21 o 15 15 0 298.47 312.84 24.26 o 16 15 0 115.15 138.22 13.09 o 0 16 0 443.18 429.25 35.28 o 1 16 0 54.17 46.88 12.67 o 2 16 0 179.07 182.56 14.29 o 3 16 0 119.59 138.03 12.49 o 4 16 0 4965.50 5100.56 99.69 o 5 16 0 31.10 29.15 8.23 o 6 16 0 3916.23 3986.26 171.77 o 7 16 0 1683.02 1600.81 55.55 o 8 16 0 830.04 842.86 36.95 o 9 16 0 587.57 602.41 34.09 o 10 16 0 9.57 8.52 5.17 o 11 16 0 148.34 144.07 11.14 o 12 16 0 70.37 66.93 7.11 o 13 16 0 28.03 14.37 5.97 o 14 16 0 1362.96 1344.55 54.96 o 15 16 0 6.74 7.92 5.85 o 1 17 0 636.64 630.10 40.79 o 2 17 0 80.64 102.68 20.82 o 3 17 0 94.26 89.39 9.85 o 4 17 0 99.74 99.89 10.49 o 5 17 0 40.40 40.95 7.50 o 6 17 0 131.93 140.87 13.32 o 7 17 0 281.09 327.19 24.11 o 8 17 0 40.45 46.95 8.22 o 9 17 0 54.46 73.68 20.12 o 10 17 0 433.70 506.90 38.14 o 11 17 0 2.13 13.19 5.99 o 12 17 0 32.06 44.41 15.25 o 13 17 0 85.89 99.00 17.26 o 14 17 0 0.01 6.19 11.71 o 0 18 0 642.84 690.84 61.55 o 1 18 0 408.73 440.37 29.85 o 2 18 0 278.86 290.12 17.27 o 3 18 0 56.29 47.92 8.79 o 4 18 0 1466.36 1440.78 77.37 o 5 18 0 908.99 900.38 41.20 o 6 18 0 1269.11 1218.75 45.46 o 7 18 0 62.11 42.68 9.91 o 8 18 0 48.54 51.12 10.33 o 9 18 0 91.25 104.34 16.10 o 10 18 0 177.89 186.88 22.08 o 11 18 0 223.72 220.21 19.46 o 12 18 0 143.07 177.44 20.57 o 13 18 0 20.40 33.65 9.04 o 1 19 0 0.22 14.51 5.93 o 2 19 0 557.16 596.67 35.75 o 3 19 0 0.25 15.39 6.29 o 4 19 0 340.87 373.78 35.37 o 5 19 0 171.76 166.08 12.03 o 6 19 0 53.10 46.03 8.97 o 7 19 0 759.37 665.42 42.37 o 8 19 0 1138.24 1200.07 65.12 o 9 19 0 420.71 445.63 26.91 o 10 19 0 476.57 476.77 40.60 o 11 19 0 0.86 6.06 4.59 o 12 19 0 1.65 14.35 6.13 o 0 20 0 350.40 343.89 34.95 o 1 20 0 271.18 288.21 18.40 o 2 20 0 0.06 11.14 23.39 o 3 20 0 1.94 16.46 5.44 o 4 20 0 263.47 259.16 16.76 o 5 20 0 51.08 35.24 7.43 o 6 20 0 275.30 265.93 21.35 o 7 20 0 26.70 17.12 6.27 o 8 20 0 17.48 13.10 6.22 o 9 20 0 30.89 22.65 5.47 o 10 20 0 255.15 308.38 30.72 o 11 20 0 268.42 259.03 26.33 o 1 21 0 143.82 144.83 11.88 o 2 21 0 751.67 710.10 75.30 o 3 21 0 619.45 631.23 37.47 o 4 21 0 1310.04 1188.70 59.12 o 5 21 0 170.06 160.25 18.76 o 6 21 0 38.95 46.06 9.05 o 7 21 0 245.33 237.67 23.11 o 8 21 0 164.26 158.31 14.85 o 9 21 0 656.12 681.40 53.87 o 0 22 0 857.16 867.42 48.39 o 1 22 0 75.89 94.69 10.53 o 2 22 0 1251.53 1336.00 52.61 o 3 22 0 401.69 423.24 39.42 o 4 22 0 263.37 236.27 20.52 o 5 22 0 196.29 201.31 33.39 o 6 22 0 11.94 24.88 7.86 o 1 23 0 9.59 12.86 5.61 o 2 23 0 123.78 125.48 13.45 o -22 1 1 380.60 422.44 45.43 o -21 1 1 142.44 162.19 19.70 o -20 1 1 98.86 110.18 19.30 o -19 1 1 249.34 264.12 28.67 o -18 1 1 166.28 183.88 18.74 o -17 1 1 1.11 20.53 10.84 o -16 1 1 350.13 332.36 25.65 o -15 1 1 174.25 149.04 13.46 o -14 1 1 2178.99 2028.02 45.86 o -13 1 1 461.43 421.07 16.37 o -12 1 1 14525.90 15158.33 2428.26 o -11 1 1 535.94 544.94 33.82 o -10 1 1 4690.95 4179.96 57.00 o -9 1 1 756.43 841.12 53.47 o -8 1 1 1145.43 1267.96 23.41 o -7 1 1 59.96 34.10 4.28 o -6 1 1 101.11 132.63 10.18 o -5 1 1 3945.34 3701.07 59.05 o -4 1 1 7.13 20.63 5.99 o -3 1 1 6070.24 5977.40 109.58 o -2 1 1 2371.37 2610.93 29.78 o -1 1 1 183.42 189.90 4.36 o 1 1 1 1113.24 1184.08 13.91 o 2 1 1 2016.38 1752.43 22.84 o 3 1 1 7075.39 6877.20 66.53 o 4 1 1 2315.54 2096.65 30.89 o 5 1 1 2535.11 2355.43 45.51 o 6 1 1 2442.38 2213.33 31.43 o 7 1 1 4417.82 4085.64 46.92 o 8 1 1 3496.07 3483.25 42.21 o 9 1 1 126.52 127.23 8.17 o 10 1 1 1025.82 953.18 38.81 o 11 1 1 1313.89 1158.20 25.97 o 12 1 1 447.60 511.49 25.06 o 13 1 1 3860.73 3695.84 59.89 o 14 1 1 67.61 68.21 8.25 o 15 1 1 64.88 50.20 6.02 o 16 1 1 166.14 178.22 21.93 o 17 1 1 1256.89 1273.36 26.24 o 18 1 1 1240.87 1285.66 40.21 o 19 1 1 469.18 496.51 32.61 o 20 1 1 184.98 222.20 29.43 o 21 1 1 70.08 77.91 15.61 o -22 2 1 1.92 20.45 6.73 o -21 2 1 18.52 27.57 12.89 o -20 2 1 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