#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:03:19 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180950 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/30/2203072.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_2203072_Fobs loop_ _publ_author_name 'Andrau, Laura' 'White, Jonathan' _publ_section_title ; Low-temperature 4-thiacyclohexyl m-nitrobenzoate ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o134 _journal_page_last o136 _journal_volume 60 _journal_year 2004 _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 90.971 _cell_angle_gamma 90.000 _cell_length_a 20.7359 _cell_length_b 8.4331 _cell_length_c 14.1059 _exptl_crystal_F_000 1120.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file hg60121sup2.hkl _cod_data_source_block 1 #BEGIN Tags that were not found in dictionaries: _shelx_title ' jmwla81m in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 412.78 _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 2 0 0 840.37 1093.56 40.18 o 4 0 0 136.25 216.10 9.01 o 6 0 0 3141.28 4262.89 155.86 o 8 0 0 314.74 379.92 15.84 o 10 0 0 2496.53 2855.40 122.74 o 12 0 0 10462.01 12220.54 511.04 o 14 0 0 293.40 279.65 13.76 o 16 0 0 62.11 75.33 7.66 o 18 0 0 0.94 0.00 6.62 o 20 0 0 75.47 74.76 10.37 o 22 0 0 333.09 333.85 42.72 o 24 0 0 1.42 34.99 23.78 o 1 1 0 7399.98 7396.01 312.86 o 3 1 0 33485.25 37697.04 1593.59 o 5 1 0 22468.82 26619.53 795.74 o 7 1 0 2956.45 3600.77 93.28 o 9 1 0 2607.95 3110.14 80.91 o 11 1 0 1076.03 1457.33 38.92 o 13 1 0 397.74 438.64 13.36 o 15 1 0 137.99 184.06 11.35 o 17 1 0 745.99 703.04 24.38 o 19 1 0 2.53 0.00 7.54 o 21 1 0 178.26 197.00 14.35 o 23 1 0 1.45 0.00 14.89 o 0 2 0 26309.21 26495.26 1119.29 o 2 2 0 3435.38 3530.66 150.14 o 4 2 0 985.64 935.75 41.12 o 6 2 0 2570.34 3031.49 129.36 o 8 2 0 205.00 247.44 14.26 o 10 2 0 3466.91 3778.11 105.29 o 12 2 0 3197.59 3210.47 89.97 o 14 2 0 406.14 375.50 17.76 o 16 2 0 1735.08 1786.24 61.28 o 18 2 0 464.99 468.81 23.27 o 20 2 0 113.14 110.45 12.07 o 22 2 0 1440.59 1393.65 81.32 o 24 2 0 55.02 61.78 11.54 o 1 3 0 6481.38 7278.47 241.42 o 3 3 0 167.41 156.82 9.74 o 5 3 0 9701.89 10162.04 430.71 o 7 3 0 1621.02 1982.72 86.15 o 9 3 0 2873.95 3332.48 143.59 o 11 3 0 361.95 390.17 20.82 o 13 3 0 140.50 166.44 16.17 o 15 3 0 142.39 154.82 11.22 o 17 3 0 729.80 780.22 60.69 o 19 3 0 0.11 4.00 9.54 o 21 3 0 0.29 0.00 10.77 o 23 3 0 67.00 72.56 20.20 o 0 4 0 4517.53 4946.01 264.64 o 2 4 0 951.28 1132.63 39.03 o 4 4 0 1724.34 2175.08 94.33 o 6 4 0 337.98 442.95 22.16 o 8 4 0 703.56 684.40 32.70 o 10 4 0 1223.13 1020.19 47.16 o 12 4 0 263.24 274.06 21.57 o 14 4 0 765.34 726.39 37.21 o 16 4 0 734.92 680.56 35.27 o 18 4 0 47.72 63.59 12.00 o 20 4 0 114.57 96.93 14.41 o 22 4 0 664.32 658.19 43.84 o 1 5 0 910.60 835.04 33.74 o 3 5 0 3967.65 4488.60 166.63 o 5 5 0 5450.30 5338.37 228.37 o 7 5 0 95.86 88.92 9.41 o 9 5 0 694.10 638.04 31.87 o 11 5 0 9.87 20.51 9.06 o 13 5 0 203.87 219.90 30.23 o 15 5 0 575.62 606.65 32.36 o 17 5 0 3470.08 3366.59 152.73 o 19 5 0 574.61 624.08 38.12 o 21 5 0 11.37 10.35 11.46 o 0 6 0 1474.45 1530.26 85.19 o 2 6 0 5.26 22.73 7.82 o 4 6 0 129.64 130.52 16.46 o 6 6 0 116.73 119.46 18.50 o 8 6 0 63.24 62.45 11.67 o 10 6 0 208.42 214.97 23.01 o 12 6 0 1433.75 1396.13 64.47 o 14 6 0 394.02 346.13 38.11 o 16 6 0 212.96 230.53 19.34 o 18 6 0 5.20 0.00 11.23 o 1 7 0 21.12 14.31 8.39 o 3 7 0 1334.04 1427.97 65.78 o 5 7 0 4026.07 4394.89 193.10 o 7 7 0 231.78 260.55 18.09 o 9 7 0 330.02 326.65 21.20 o 11 7 0 185.88 167.10 15.64 o 13 7 0 715.26 690.52 36.18 o 15 7 0 0.16 0.00 11.73 o 17 7 0 280.14 268.65 21.94 o 0 8 0 931.03 869.14 73.07 o 2 8 0 38.66 50.15 12.64 o 4 8 0 753.42 758.89 38.48 o 6 8 0 0.00 6.25 9.38 o 8 8 0 4.51 29.68 10.29 o 10 8 0 9.13 16.18 13.77 o 12 8 0 290.28 305.51 21.74 o 14 8 0 111.01 104.03 15.13 o 1 9 0 2.13 0.00 12.78 o 3 9 0 141.03 164.27 19.46 o 5 9 0 1104.43 1237.64 83.61 o 7 9 0 610.50 720.45 43.16 o 9 9 0 126.49 165.43 22.59 o 0 10 0 536.45 533.94 52.77 o -23 1 1 34.18 10.82 15.23 o -21 1 1 1352.37 1247.66 52.96 o -19 1 1 1161.63 1104.23 44.91 o -17 1 1 3079.87 2943.28 89.64 o -15 1 1 1327.88 1438.31 38.90 o -13 1 1 363.41 331.77 11.55 o -11 1 1 16.65 9.25 3.23 o -9 1 1 3883.62 4010.32 103.89 o -7 1 1 5817.45 5910.85 152.55 o -5 1 1 5690.20 5559.67 182.07 o -3 1 1 10402.21 10487.97 381.54 o -1 1 1 1030.98 992.90 53.41 o 1 1 1 1970.30 1765.43 65.81 o 3 1 1 16371.65 19089.46 807.28 o 5 1 1 3184.51 3811.96 126.83 o 7 1 1 36.24 71.85 4.87 o 9 1 1 23481.78 30314.93 905.11 o 11 1 1 697.95 985.13 28.89 o 13 1 1 627.29 571.02 17.89 o 15 1 1 3109.60 3158.60 96.48 o 17 1 1 749.68 682.87 23.70 o 19 1 1 248.99 230.38 14.89 o 21 1 1 143.77 157.48 21.16 o 23 1 1 116.40 125.30 12.58 o -24 2 1 90.92 92.40 14.23 o -22 2 1 205.07 222.45 16.04 o -20 2 1 246.52 213.46 15.28 o -18 2 1 142.33 142.40 12.07 o -16 2 1 3937.29 3731.17 124.30 o -14 2 1 2092.76 1888.98 64.23 o -12 2 1 159.65 155.23 8.62 o -10 2 1 532.72 669.49 24.20 o -8 2 1 486.04 613.58 30.44 o -6 2 1 432.35 497.03 39.42 o -4 2 1 227.20 170.25 9.66 o -2 2 1 257.89 235.48 11.96 o 0 2 1 4091.33 4264.88 141.14 o 2 2 1 3020.17 2986.84 111.30 o 4 2 1 3747.24 3960.89 168.51 o 6 2 1 3736.53 4111.96 153.21 o 8 2 1 4.88 0.00 3.11 o 10 2 1 693.16 797.90 25.85 o 12 2 1 115.09 106.34 5.65 o 14 2 1 442.91 451.03 15.16 o 16 2 1 1569.52 1612.58 63.45 o 18 2 1 2317.62 2276.82 87.92 o 20 2 1 1750.24 1672.33 66.40 o 22 2 1 47.03 51.83 10.82 o 24 2 1 14.16 30.24 10.07 o -23 3 1 202.94 221.63 36.47 o -21 3 1 4.12 0.00 12.45 o -19 3 1 10.08 28.38 10.54 o -17 3 1 773.18 723.18 31.16 o -15 3 1 20.32 18.86 6.96 o -13 3 1 576.17 551.32 23.93 o -11 3 1 532.01 526.13 26.33 o -9 3 1 182.32 163.26 11.14 o -7 3 1 4339.50 4809.54 205.47 o -5 3 1 115.48 160.12 14.09 o -3 3 1 3.20 0.00 3.25 o -1 3 1 31.55 42.39 3.38 o 1 3 1 7063.59 7025.83 260.95 o 3 3 1 25967.32 26726.95 987.19 o 5 3 1 451.47 462.76 22.38 o 7 3 1 2727.84 3179.00 136.76 o 9 3 1 112.35 88.54 8.19 o 11 3 1 696.70 644.19 31.35 o 13 3 1 1228.19 1236.17 56.67 o 15 3 1 426.97 385.48 28.53 o 17 3 1 875.01 889.16 43.22 o 19 3 1 408.89 395.64 24.53 o 21 3 1 402.75 404.94 25.99 o 23 3 1 19.93 17.61 11.89 o -22 4 1 153.51 145.66 16.71 o -20 4 1 34.38 18.94 11.14 o -18 4 1 36.22 27.93 10.72 o -16 4 1 3215.29 3135.17 117.52 o -14 4 1 25.71 31.16 9.16 o -12 4 1 1249.83 1330.00 60.27 o -10 4 1 703.22 652.23 31.60 o -8 4 1 1206.66 1205.22 54.04 o -6 4 1 897.55 877.13 40.02 o -4 4 1 11953.71 12507.32 530.41 o -2 4 1 1730.37 1576.42 81.73 o 0 4 1 105.13 125.58 17.78 o 2 4 1 3962.79 4548.26 169.23 o 4 4 1 1716.95 1961.74 74.18 o 6 4 1 595.83 560.19 37.64 o 8 4 1 9864.13 10628.38 451.61 o 10 4 1 18.61 14.75 7.13 o 12 4 1 798.94 699.17 34.54 o 14 4 1 859.75 920.07 44.16 o 16 4 1 93.24 88.07 12.61 o 18 4 1 210.77 241.33 18.77 o 20 4 1 933.98 972.07 48.07 o 22 4 1 178.71 206.12 18.65 o -21 5 1 2.98 0.00 12.74 o -19 5 1 166.72 198.71 18.43 o -17 5 1 87.21 77.10 20.83 o -15 5 1 394.75 415.86 24.70 o -13 5 1 4851.24 4625.43 212.10 o -11 5 1 89.17 79.18 11.02 o -9 5 1 861.43 774.73 37.16 o -7 5 1 1136.40 1082.52 49.45 o -5 5 1 458.82 458.48 23.35 o -3 5 1 500.70 535.86 26.61 o -1 5 1 276.72 310.18 14.73 o 1 5 1 1157.64 1367.54 47.08 o 3 5 1 167.89 161.79 13.14 o 5 5 1 850.68 866.50 34.79 o 7 5 1 325.86 356.23 19.88 o 9 5 1 10.56 6.86 7.65 o 11 5 1 170.91 148.59 13.40 o 13 5 1 3122.96 3049.37 133.25 o 15 5 1 202.07 210.17 34.14 o 17 5 1 1939.46 1795.88 88.89 o 19 5 1 73.34 76.41 13.82 o 21 5 1 25.36 41.19 12.96 o -18 6 1 17.22 1.30 11.63 o -16 6 1 172.71 210.31 28.52 o -14 6 1 600.00 548.24 30.29 o -12 6 1 15.12 1.41 9.89 o -10 6 1 322.37 317.95 20.41 o -8 6 1 115.15 101.61 16.38 o -6 6 1 126.92 145.67 16.25 o -4 6 1 1721.63 1681.41 75.92 o -2 6 1 9922.08 9661.72 419.16 o 0 6 1 2663.57 2547.79 98.25 o 2 6 1 344.67 339.25 14.73 o 4 6 1 1479.51 1342.11 52.31 o 6 6 1 2556.11 2609.54 113.79 o 8 6 1 4017.21 3882.86 168.09 o 10 6 1 1246.34 1275.38 58.72 o 12 6 1 94.60 81.71 15.46 o 14 6 1 1007.88 979.00 47.83 o 16 6 1 130.81 147.79 18.39 o 18 6 1 374.39 362.90 36.80 o -17 7 1 28.01 26.56 12.93 o -15 7 1 113.09 130.41 15.38 o -13 7 1 617.83 611.33 58.66 o -11 7 1 26.82 27.23 10.83 o -9 7 1 181.67 192.00 23.39 o -7 7 1 56.11 22.38 9.82 o -5 7 1 4411.97 4669.71 204.33 o -3 7 1 1503.07 1488.14 68.41 o -1 7 1 71.74 66.26 9.84 o 1 7 1 1281.10 1245.98 50.13 o 3 7 1 1915.29 1905.08 86.15 o 5 7 1 1797.44 1769.37 68.65 o 7 7 1 403.75 394.97 23.10 o 9 7 1 1214.88 1132.40 53.19 o 11 7 1 192.63 196.87 16.34 o 13 7 1 98.48 79.02 12.89 o 15 7 1 156.61 131.91 15.65 o 17 7 1 158.61 165.66 17.97 o -14 8 1 494.48 485.81 37.58 o -12 8 1 757.42 757.08 49.94 o -10 8 1 1.13 8.41 14.90 o -8 8 1 80.48 116.68 13.73 o -6 8 1 99.53 109.74 20.31 o -4 8 1 554.99 613.95 32.55 o -2 8 1 247.51 264.01 21.34 o 0 8 1 9.70 7.25 10.80 o 2 8 1 29.32 27.20 11.86 o 4 8 1 932.55 941.41 45.94 o 6 8 1 50.40 47.57 10.71 o 8 8 1 158.97 177.32 14.76 o 10 8 1 282.35 326.17 22.19 o 12 8 1 105.82 106.50 14.79 o 14 8 1 81.99 82.33 16.81 o -9 9 1 389.68 449.03 27.35 o -7 9 1 482.41 532.54 33.66 o -5 9 1 260.11 323.94 22.28 o -3 9 1 627.37 636.87 59.64 o -1 9 1 206.67 279.32 25.22 o 1 9 1 426.50 516.71 35.06 o 3 9 1 66.72 89.22 15.79 o 5 9 1 646.17 632.82 40.97 o 7 9 1 334.55 420.25 25.64 o 9 9 1 148.52 197.91 18.28 o 0 10 1 457.27 587.28 39.64 o -24 0 2 44.95 53.55 26.29 o -22 0 2 5.77 4.64 18.56 o -20 0 2 144.41 144.02 26.29 o -18 0 2 1068.33 1037.66 40.98 o -16 0 2 365.79 397.04 20.01 o -14 0 2 460.73 580.60 24.32 o -12 0 2 0.08 8.47 4.07 o -10 0 2 17517.54 19297.42 701.67 o -8 0 2 5300.45 5215.26 190.52 o -6 0 2 10408.56 10461.96 380.29 o -4 0 2 31878.93 30837.95 2196.25 o -2 0 2 16077.47 15364.27 1094.93 o 0 0 2 1764.37 1577.64 113.28 o 2 0 2 1952.03 2400.69 128.63 o 4 0 2 137804.23 183249.27 11161.99 o 6 0 2 20869.95 28780.94 1522.41 o 8 0 2 127.31 127.52 8.96 o 10 0 2 2059.77 2958.77 127.64 o 12 0 2 2655.26 3525.10 151.58 o 14 0 2 2800.98 3214.29 139.00 o 16 0 2 591.82 643.45 32.04 o 18 0 2 1404.01 1408.16 63.68 o 20 0 2 11.90 35.25 8.97 o 22 0 2 949.17 778.09 72.88 o 24 0 2 1387.48 1426.86 121.02 o -23 1 2 257.06 240.42 33.25 o -21 1 2 120.06 127.88 19.81 o -19 1 2 438.77 423.74 18.54 o -17 1 2 1175.61 1151.75 37.21 o -15 1 2 15.94 21.18 4.22 o -13 1 2 412.06 459.19 13.92 o -11 1 2 1268.15 1368.34 36.57 o -9 1 2 2007.43 2131.47 60.05 o -7 1 2 1737.90 1747.73 45.72 o -5 1 2 2522.61 2589.20 84.74 o -3 1 2 198.72 225.24 17.64 o -1 1 2 4752.00 4227.76 156.12 o 1 1 2 18696.41 19171.25 836.72 o 3 1 2 4218.70 4876.63 213.89 o 5 1 2 254.36 380.04 14.33 o 7 1 2 1854.33 2513.46 84.57 o 9 1 2 11362.37 15236.34 504.18 o 11 1 2 1521.83 1889.75 58.49 o 13 1 2 3151.96 3822.65 116.29 o 15 1 2 616.00 671.52 23.27 o 17 1 2 538.98 570.84 20.87 o 19 1 2 473.77 422.48 16.88 o 21 1 2 73.57 58.26 9.86 o 23 1 2 8.23 3.46 9.15 o -24 2 2 113.47 89.25 18.06 o -22 2 2 96.41 101.85 11.74 o -20 2 2 581.01 455.46 23.03 o -18 2 2 2037.92 1995.72 62.15 o -16 2 2 91.92 84.36 7.54 o -14 2 2 658.88 563.43 19.97 o -12 2 2 356.09 395.44 14.75 o -10 2 2 7.85 19.49 3.93 o -8 2 2 7068.71 6980.96 255.26 o -6 2 2 428.16 454.69 21.41 o -4 2 2 13267.48 13668.93 727.17 o -2 2 2 13.82 28.22 7.35 o 0 2 2 2673.97 2616.50 97.59 o 2 2 2 7.10 11.22 3.26 o 4 2 2 8260.16 8827.10 327.46 o 6 2 2 312.14 378.38 16.23 o 8 2 2 2050.09 2320.28 87.54 o 10 2 2 42.38 56.56 5.22 o 12 2 2 265.93 282.53 23.16 o 14 2 2 1569.85 1587.95 50.02 o 16 2 2 982.14 1011.42 33.54 o 18 2 2 2216.85 2011.02 78.28 o 20 2 2 105.98 92.01 11.50 o 22 2 2 40.77 16.30 9.69 o -23 3 2 6.34 15.27 10.95 o -21 3 2 535.85 563.44 34.69 o -19 3 2 959.26 916.51 45.10 o -17 3 2 1087.47 1035.92 42.12 o -15 3 2 31.41 28.66 7.66 o -13 3 2 1831.73 1772.27 67.51 o -11 3 2 505.08 508.61 25.59 o -9 3 2 1453.77 1559.61 68.55 o -7 3 2 2788.79 3045.66 131.02 o -5 3 2 1274.72 1570.10 86.13 o -3 3 2 27.13 36.32 6.21 o -1 3 2 5076.83 5183.05 172.18 o 1 3 2 16694.25 17410.66 645.23 o 3 3 2 6188.34 7140.40 265.13 o 5 3 2 5218.88 6080.22 226.13 o 7 3 2 2.46 20.82 4.49 o 9 3 2 872.54 870.29 34.76 o 11 3 2 227.31 270.98 14.11 o 13 3 2 974.63 1082.46 50.17 o 15 3 2 1392.15 1486.63 67.77 o 17 3 2 1752.65 1746.27 78.99 o 19 3 2 320.01 340.22 22.74 o 21 3 2 123.22 146.67 18.51 o 23 3 2 143.04 140.20 16.37 o -22 4 2 99.79 105.49 14.83 o -20 4 2 90.09 107.98 19.98 o -18 4 2 90.08 113.28 19.61 o -16 4 2 3426.38 3203.43 120.16 o -14 4 2 261.97 270.51 15.27 o -12 4 2 6.39 14.87 7.72 o -10 4 2 0.05 4.89 6.38 o -8 4 2 659.70 716.86 46.81 o -6 4 2 177.30 154.86 13.66 o -4 4 2 5171.54 5765.82 308.95 o -2 4 2 6730.07 7581.94 328.45 o 0 4 2 8231.50 9195.44 304.66 o 2 4 2 1919.53 2313.74 87.23 o 4 4 2 1299.39 1417.29 54.35 o 6 4 2 303.95 223.32 11.45 o 8 4 2 468.39 525.59 22.51 o 10 4 2 552.18 597.64 29.66 o 12 4 2 3895.89 4044.04 174.48 o 14 4 2 118.78 116.29 18.34 o 16 4 2 1110.02 1109.38 52.80 o 18 4 2 383.64 379.81 25.21 o 20 4 2 13.25 6.86 17.93 o 22 4 2 124.61 153.67 21.41 o -21 5 2 623.95 585.11 56.10 o -19 5 2 9.22 0.00 16.38 o -17 5 2 65.61 77.96 22.57 o -15 5 2 14.87 15.83 10.44 o -13 5 2 8019.24 7766.86 381.07 o -11 5 2 586.73 573.41 29.71 o -9 5 2 329.90 323.04 19.40 o -7 5 2 1176.32 1089.63 100.04 o -5 5 2 202.29 207.07 21.26 o -3 5 2 485.45 460.20 23.23 o -1 5 2 2465.80 2425.86 106.94 o 1 5 2 4732.63 4819.37 160.76 o 3 5 2 137.23 127.49 8.20 o 5 5 2 4516.99 4439.79 166.06 o 7 5 2 3123.40 3133.43 135.72 o 9 5 2 4722.70 4752.28 204.25 o 11 5 2 551.24 621.40 31.86 o 13 5 2 4364.97 4551.19 196.93 o 15 5 2 17.56 33.83 11.21 o 17 5 2 510.36 546.07 30.61 o 19 5 2 373.59 396.96 43.94 o 21 5 2 445.30 455.95 33.05 o 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