#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2200352.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_2200352_Fobs loop_ _publ_author_name 'Fielder, Simon' 'Rowan, Daryl D.' 'Sherburn, Michael S.' 'Burrell, Anthony K.' _publ_section_title ; 1-(Cholest-4-en-3\b-yl)-2,2,2-trichloroethanimidate tert-butyl methyl ether hemisolvate ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o533 _journal_page_last o534 _journal_volume 57 _journal_year 2001 _space_group_IT_number 5 _symmetry_space_group_name_Hall 'C 2y' _symmetry_space_group_name_H-M 'C 1 2 1' _cell_angle_alpha 90.000 _cell_angle_beta 109.140 _cell_angle_gamma 90.000 _cell_length_a 29.0370 _cell_length_b 9.0720 _cell_length_c 12.6280 _exptl_crystal_F_000 1240.00 _reflns_d_resolution_high 0.8413 _[local]_cod_data_source_file tk6022Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' SIM1A in C2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 423.84 _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' '-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 2 0 0 13.91 20.99 1.54 o 4 0 0 4418.90 4457.69 36.70 o 6 0 0 132.97 270.52 6.14 o 8 0 0 5766.46 4932.00 54.79 o 10 0 0 5.52 -1.88 4.95 o 12 0 0 8536.25 10245.62 97.11 o 14 0 0 948.25 972.68 20.82 o 16 0 0 2336.86 2360.44 46.94 o 18 0 0 2836.07 2592.55 53.42 o 20 0 0 115.03 86.87 11.09 o 22 0 0 22.11 8.88 11.44 o 24 0 0 39.61 48.13 12.80 o 26 0 0 449.45 445.97 19.12 o 28 0 0 367.02 405.52 19.80 o 30 0 0 89.32 127.49 17.24 o 32 0 0 72.69 61.27 15.19 o 1 1 0 16941.97 17551.02 281.10 o 3 1 0 1487.17 1716.31 24.24 o 5 1 0 3403.69 3613.36 40.28 o 7 1 0 2268.07 2447.48 38.91 o 9 1 0 37.49 65.54 5.29 o 11 1 0 6421.91 7253.00 79.71 o 13 1 0 7784.10 8053.13 92.16 o 15 1 0 6020.13 5411.59 82.78 o 17 1 0 281.53 282.47 11.44 o 19 1 0 1778.58 1716.31 36.01 o 21 1 0 340.65 491.71 16.90 o 23 1 0 372.00 304.14 16.04 o 25 1 0 322.98 308.58 16.73 o 27 1 0 361.32 296.63 18.09 o 29 1 0 109.08 65.54 16.21 o 31 1 0 37.63 92.51 17.24 o 0 2 0 179644.05 170657.92 1222.89 o 2 2 0 32019.20 34879.65 566.47 o 4 2 0 5348.06 5160.53 53.93 o 6 2 0 12778.45 12314.20 88.41 o 8 2 0 13366.04 12413.70 97.11 o 10 2 0 3379.70 3489.28 57.18 o 12 2 0 3808.21 4723.09 71.34 o 14 2 0 432.92 648.05 15.53 o 16 2 0 817.81 930.35 20.48 o 18 2 0 107.46 50.01 10.24 o 20 2 0 56.11 56.49 11.95 o 22 2 0 881.96 758.31 20.48 o 24 2 0 137.79 94.04 13.65 o 26 2 0 48.97 49.67 13.48 o 28 2 0 420.15 394.60 19.97 o 30 2 0 83.50 111.62 16.38 o 32 2 0 66.81 75.10 16.56 o 1 3 0 351.69 427.37 9.05 o 3 3 0 4957.08 5322.84 62.81 o 5 3 0 21365.77 21327.89 129.20 o 7 3 0 22678.98 22265.41 139.61 o 9 3 0 10336.27 9524.52 98.14 o 11 3 0 976.75 1235.69 29.01 o 13 3 0 2520.40 3051.16 64.17 o 15 3 0 1.08 18.94 8.53 o 17 3 0 436.00 562.37 15.36 o 19 3 0 1819.38 2025.23 47.45 o 21 3 0 200.21 191.67 14.51 o 23 3 0 792.72 645.15 20.31 o 25 3 0 279.57 228.88 16.73 o 27 3 0 116.25 126.64 14.85 o 29 3 0 31.69 0.00 15.02 o 31 3 0 49.98 36.87 15.87 o 0 4 0 4288.01 5851.42 75.27 o 2 4 0 5965.77 6561.77 80.22 o 4 4 0 8748.70 8854.28 94.04 o 6 4 0 14124.04 14277.65 122.72 o 8 4 0 6737.55 6906.53 90.12 o 10 4 0 144.34 303.63 11.09 o 12 4 0 3940.64 4060.70 76.80 o 14 4 0 313.10 396.14 13.14 o 16 4 0 128.40 207.54 12.63 o 18 4 0 386.85 410.99 16.73 o 20 4 0 274.07 213.86 15.36 o 22 4 0 722.49 590.88 19.80 o 24 4 0 296.78 354.49 17.58 o 26 4 0 23.50 23.21 14.00 o 28 4 0 127.45 133.47 17.58 o 30 4 0 135.77 77.66 17.92 o 1 5 0 1416.63 1800.45 40.79 o 3 5 0 3452.28 3645.28 68.61 o 5 5 0 308.29 368.15 12.12 o 7 5 0 2604.30 2905.23 53.08 o 9 5 0 694.37 615.11 14.51 o 11 5 0 882.71 1254.63 27.82 o 13 5 0 599.19 661.37 17.07 o 15 5 0 39.33 26.97 11.44 o 17 5 0 736.49 779.30 20.48 o 19 5 0 265.27 358.59 16.21 o 21 5 0 77.75 60.08 12.97 o 23 5 0 275.29 236.38 17.07 o 25 5 0 96.27 62.64 15.53 o 27 5 0 97.26 107.01 17.07 o 0 6 0 3104.51 3071.13 59.05 o 2 6 0 5615.21 5899.38 96.94 o 4 6 0 311.06 358.76 13.82 o 6 6 0 132.47 143.88 11.78 o 8 6 0 304.55 360.81 14.17 o 10 6 0 3760.81 4139.55 89.26 o 12 6 0 444.08 481.13 17.24 o 14 6 0 230.97 213.34 15.19 o 16 6 0 286.89 236.73 15.70 o 18 6 0 174.39 146.95 14.34 o 20 6 0 335.38 330.94 17.92 o 22 6 0 378.70 310.80 18.77 o 24 6 0 84.00 113.33 16.38 o 26 6 0 65.50 90.80 16.73 o 1 7 0 2591.26 2530.26 59.57 o 3 7 0 638.22 565.96 17.75 o 5 7 0 1277.47 1240.81 26.28 o 7 7 0 176.83 200.71 14.34 o 9 7 0 1568.38 1676.03 37.38 o 11 7 0 61.51 42.16 12.97 o 13 7 0 2061.01 2114.66 47.79 o 15 7 0 180.02 161.63 15.02 o 17 7 0 46.33 31.40 12.97 o 19 7 0 233.27 235.36 17.24 o 21 7 0 279.46 311.48 18.60 o 23 7 0 178.70 139.27 17.41 o 0 8 0 2012.84 1629.95 35.50 o 2 8 0 54.62 88.92 14.51 o 4 8 0 223.27 260.79 15.70 o 6 8 0 145.23 135.69 14.00 o 8 8 0 157.85 138.08 14.00 o 10 8 0 302.58 323.60 17.92 o 12 8 0 102.32 122.89 14.34 o 14 8 0 43.59 59.05 13.82 o 16 8 0 83.66 52.57 15.36 o 18 8 0 95.39 84.14 15.36 o 20 8 0 192.92 248.50 19.63 o 1 9 0 128.02 201.40 16.21 o 3 9 0 451.10 488.13 20.14 o 5 9 0 69.49 97.11 15.36 o 7 9 0 482.33 551.79 21.16 o 9 9 0 110.68 89.09 15.19 o 11 9 0 359.98 377.02 19.97 o 13 9 0 203.49 268.81 19.29 o 15 9 0 41.61 31.92 15.19 o 17 9 0 279.97 306.70 20.99 o 0 10 0 443.60 424.98 22.19 o 2 10 0 78.41 103.94 16.38 o 4 10 0 151.09 173.41 17.41 o 6 10 0 276.92 312.68 20.31 o 8 10 0 26.87 25.60 15.02 o 10 10 0 137.24 128.69 18.26 o 12 10 0 100.19 82.09 18.43 o -32 0 1 70.52 59.39 17.07 o -30 0 1 404.07 358.76 20.14 o -28 0 1 209.90 177.16 16.73 o -26 0 1 0.02 -5.29 12.12 o -24 0 1 175.34 164.02 14.51 o -22 0 1 91.39 26.97 11.95 o -20 0 1 589.08 588.15 15.70 o -18 0 1 6.43 20.99 8.53 o -16 0 1 1719.54 1880.33 41.99 o -14 0 1 9.20 65.03 6.83 o -12 0 1 203.54 236.38 8.02 o -10 0 1 608.37 876.59 19.80 o -8 0 1 3886.15 3840.70 47.62 o -6 0 1 11625.57 13223.39 74.24 o -4 0 1 1245.69 1896.71 24.58 o -2 0 1 1083.22 951.00 13.65 o 0 0 1 1219.75 1025.21 9.71 o 2 0 1 17455.44 17516.38 298.85 o 4 0 1 1308.14 1537.10 25.60 o 6 0 1 2372.97 2192.32 36.87 o 8 0 1 1191.76 857.81 19.12 o 10 0 1 2525.85 2388.94 46.08 o 12 0 1 622.78 518.51 10.75 o 14 0 1 7989.29 7881.09 96.60 o 16 0 1 3429.58 3011.56 54.45 o 18 0 1 1500.83 1314.54 29.19 o 20 0 1 784.12 861.40 19.63 o 22 0 1 1965.76 1643.26 36.87 o 24 0 1 3481.42 3929.96 80.22 o 26 0 1 1.69 21.16 12.46 o 28 0 1 25.18 -4.95 13.31 o 30 0 1 68.98 56.66 14.85 o -33 1 1 17.13 -10.58 16.38 o -31 1 1 24.42 12.12 15.02 o -29 1 1 131.36 67.93 15.53 o -27 1 1 207.78 199.86 15.87 o -25 1 1 688.08 679.29 20.48 o -23 1 1 120.48 116.40 13.82 o -21 1 1 95.33 88.75 12.46 o -19 1 1 4134.35 3940.89 80.90 o -17 1 1 130.70 108.55 9.22 o -15 1 1 2385.40 2332.27 44.55 o -13 1 1 3247.38 3676.17 61.61 o -11 1 1 996.60 797.56 17.92 o -9 1 1 900.04 1079.35 24.07 o -7 1 1 5483.90 6218.71 58.71 o -5 1 1 995.01 1212.30 24.24 o -3 1 1 49.95 101.38 3.93 o -1 1 1 2937.84 2956.94 29.36 o 1 1 1 10351.75 11125.45 57.52 o 3 1 1 126315.52 112445.98 924.38 o 5 1 1 9974.78 11089.95 75.61 o 7 1 1 5341.24 4718.31 55.47 o 9 1 1 849.42 809.85 17.75 o 11 1 1 1436.33 1711.87 34.31 o 13 1 1 861.87 695.33 15.02 o 15 1 1 1131.90 1007.84 22.70 o 17 1 1 578.52 530.12 14.17 o 19 1 1 586.48 620.40 16.21 o 21 1 1 408.56 485.74 17.07 o 23 1 1 348.65 392.04 16.56 o 25 1 1 651.05 666.49 20.82 o 27 1 1 111.65 72.37 14.17 o 29 1 1 180.82 152.58 17.75 o 31 1 1 53.63 43.69 15.70 o -32 2 1 2.04 7.17 15.53 o -30 2 1 90.78 76.63 16.04 o -28 2 1 45.28 76.63 14.00 o -26 2 1 40.87 27.48 12.46 o -24 2 1 452.35 447.51 17.92 o -22 2 1 688.50 718.88 19.46 o -20 2 1 131.60 89.43 11.44 o -18 2 1 58.95 48.81 9.90 o -16 2 1 2260.03 2066.36 45.57 o -14 2 1 3.44 9.39 7.17 o -12 2 1 1707.26 1834.59 37.55 o -10 2 1 6760.42 7500.82 81.07 o -8 2 1 639.34 660.00 14.85 o -6 2 1 4131.10 4650.21 54.62 o -4 2 1 8727.87 8421.10 67.93 o -2 2 1 7355.24 7230.99 60.76 o 0 2 1 25230.87 26093.90 298.26 o 2 2 1 3785.78 3831.14 45.91 o 4 2 1 2243.47 3360.25 45.57 o 6 2 1 4027.02 3612.85 51.03 o 8 2 1 5424.62 5333.93 67.25 o 10 2 1 1094.57 1104.44 22.19 o 12 2 1 4614.82 4035.27 68.95 o 14 2 1 482.57 639.69 14.17 o 16 2 1 142.92 128.35 9.73 o 18 2 1 79.95 101.89 10.92 o 20 2 1 521.77 551.45 17.75 o 22 2 1 1971.10 1760.17 38.06 o 24 2 1 751.45 810.54 21.85 o 26 2 1 448.95 335.89 17.58 o 28 2 1 164.08 137.73 17.07 o 30 2 1 4.80 22.36 14.17 o -31 3 1 60.18 54.79 17.24 o -29 3 1 10.05 30.04 14.68 o -27 3 1 205.68 232.29 17.92 o -25 3 1 1172.56 1135.67 26.11 o -23 3 1 159.84 159.24 14.34 o -21 3 1 764.52 875.22 20.99 o -19 3 1 69.59 45.91 10.75 o -17 3 1 208.42 193.55 11.44 o -15 3 1 2335.15 2333.47 49.15 o -13 3 1 3803.87 4079.47 73.05 o -11 3 1 512.00 650.95 13.82 o -9 3 1 459.68 422.08 10.24 o -7 3 1 592.56 618.87 14.34 o -5 3 1 3160.80 2920.59 48.98 o -3 3 1 3190.44 2706.73 46.08 o -1 3 1 85.74 159.58 6.31 o 1 3 1 13904.89 16230.00 107.35 o 3 3 1 3542.68 3825.51 55.30 o 5 3 1 210.57 116.40 6.66 o 7 3 1 6765.16 7410.88 83.80 o 9 3 1 4772.65 4806.04 71.51 o 11 3 1 8851.24 9047.31 104.28 o 13 3 1 770.07 677.24 16.21 o 15 3 1 424.65 605.55 15.02 o 17 3 1 1269.86 1348.84 28.33 o 19 3 1 2022.80 2279.19 48.81 o 21 3 1 358.80 342.72 16.21 o 23 3 1 226.64 178.53 14.51 o 25 3 1 66.35 58.54 12.97 o 27 3 1 151.68 163.17 15.53 o 29 3 1 61.83 86.19 16.73 o -30 4 1 167.21 127.32 18.43 o -28 4 1 54.03 88.75 16.21 o -26 4 1 74.65 95.58 14.68 o -24 4 1 83.46 124.76 13.48 o -22 4 1 91.79 103.09 12.97 o -20 4 1 87.13 54.45 12.46 o -18 4 1 107.79 141.15 12.80 o -16 4 1 406.97 475.67 15.02 o -14 4 1 220.19 255.33 11.95 o -12 4 1 1655.77 2011.06 44.89 o -10 4 1 1735.99 2171.67 44.20 o -8 4 1 2768.72 3061.91 60.59 o -6 4 1 554.39 502.13 11.26 o -4 4 1 2297.17 2363.51 50.18 o -2 4 1 898.91 1323.58 27.48 o 0 4 1 8817.92 8897.25 65.89 o 2 4 1 6381.11 7389.37 85.51 o 4 4 1 4431.85 4956.23 71.85 o 6 4 1 1506.85 1741.74 37.21 o 8 4 1 2541.98 2782.17 59.39 o 10 4 1 5817.43 6042.07 89.95 o 12 4 1 438.45 455.19 13.31 o 14 4 1 759.86 918.91 18.94 o 16 4 1 737.17 746.19 18.60 o 18 4 1 827.72 950.49 22.19 o 20 4 1 925.57 852.52 21.68 o 22 4 1 122.32 185.18 14.85 o 24 4 1 271.83 274.79 17.07 o 26 4 1 52.75 47.62 13.31 o 28 4 1 14.91 18.60 14.17 o -29 5 1 111.05 119.64 17.58 o -27 5 1 4.81 -11.09 15.19 o -25 5 1 262.17 226.14 18.09 o -23 5 1 21.02 42.67 13.82 o -21 5 1 417.06 438.63 18.26 o -19 5 1 606.10 656.59 19.80 o -17 5 1 174.28 220.85 14.17 o -15 5 1 472.37 339.64 15.36 o -13 5 1 218.97 226.49 12.63 o -11 5 1 178.91 166.41 10.75 o -9 5 1 2425.62 1973.51 46.08 o -7 5 1 69.97 118.11 9.56 o -5 5 1 268.14 336.57 11.44 o -3 5 1 525.92 547.70 13.14 o -1 5 1 525.52 629.11 13.48 o 1 5 1 6549.33 6847.65 92.68 o 3 5 1 818.44 1067.74 23.21 o 5 5 1 2623.25 2738.99 51.03 o 7 5 1 176.62 136.88 9.56 o 9 5 1 7.91 11.09 8.19 o 11 5 1 580.51 617.33 15.87 o 13 5 1 2921.05 2836.45 61.44 o 15 5 1 920.68 775.21 20.14 o 17 5 1 290.19 333.84 16.21 o 19 5 1 24.30 30.38 11.26 o 21 5 1 463.01 414.06 17.92 o 23 5 1 123.81 137.05 15.02 o 25 5 1 10.21 25.94 13.31 o 27 5 1 62.75 45.57 15.70 o -26 6 1 36.12 56.15 16.38 o -24 6 1 252.84 209.59 18.43 o -22 6 1 450.54 435.56 19.80 o -20 6 1 126.73 103.09 14.51 o -18 6 1 290.12 274.45 16.04 o -16 6 1 220.73 179.21 15.02 o -14 6 1 857.73 958.34 22.02 o -12 6 1 478.02 499.22 16.90 o -10 6 1 1203.41 1401.41 29.87 o -8 6 1 1620.74 1606.39 33.28 o -6 6 1 143.17 141.49 11.95 o -4 6 1 215.79 173.75 11.95 o -2 6 1 1700.26 1480.26 30.55 o 0 6 1 3155.59 3588.83 54.89 o 2 6 1 2976.27 3348.98 61.61 o 4 6 1 1440.41 1587.96 34.82 o 6 6 1 1210.92 1196.77 26.80 o 8 6 1 921.75 1138.40 25.26 o 10 6 1 101.74 132.79 13.14 o 12 6 1 650.73 673.31 18.94 o 14 6 1 732.94 777.08 20.31 o 16 6 1 630.84 713.93 20.82 o 18 6 1 120.86 175.28 14.68 o 20 6 1 9.78 -4.61 12.80 o 22 6 1 192.32 153.78 15.70 o 24 6 1 345.34 351.42 20.48 o 26 6 1 135.68 185.18 18.26 o -25 7 1 14.28 24.75 16.04 o -23 7 1 51.81 77.32 15.87 o -21 7 1 35.73 59.39 15.53 o -19 7 1 108.16 62.64 15.02 o -17 7 1 103.47 63.66 14.17 o -15 7 1 234.61 243.38 15.87 o -13 7 1 278.51 332.82 15.87 o -11 7 1 277.31 295.78 16.04 o -9 7 1 723.78 717.18 20.14 o -7 7 1 978.24 1006.30 21.85 o -5 7 1 206.79 212.66 14.68 o -3 7 1 346.08 421.06 16.90 o -1 7 1 231.26 186.04 14.51 o 1 7 1 377.30 433.51 16.73 o 3 7 1 615.06 488.30 17.41 o 5 7 1 1307.40 1181.07 25.94 o 7 7 1 0.67 -10.41 12.46 o 9 7 1 294.37 254.48 15.19 o 11 7 1 573.56 649.59 19.97 o 13 7 1 412.05 539.84 19.12 o 15 7 1 889.67 963.12 24.75 o 17 7 1 65.12 70.66 12.80 o 19 7 1 116.33 131.42 15.70 o 21 7 1 192.99 191.67 17.92 o 23 7 1 189.62 216.25 19.29 o -22 8 1 134.09 103.77 17.75 o -20 8 1 24.84 32.77 15.36 o -18 8 1 99.19 76.97 16.04 o -16 8 1 776.15 747.39 24.24 o -14 8 1 61.60 78.85 13.82 o -12 8 1 74.53 58.37 12.97 o -10 8 1 1151.02 1088.05 25.09 o -8 8 1 487.90 485.57 19.29 o -6 8 1 24.68 33.45 12.80 o -4 8 1 55.23 76.97 12.29 o -2 8 1 417.66 450.07 17.58 o 0 8 1 413.88 413.63 21.25 o 2 8 1 515.70 488.30 18.77 o 4 8 1 137.22 157.02 14.34 o 6 8 1 110.34 139.44 14.34 o 8 8 1 58.93 52.57 13.82 o 10 8 1 235.11 242.87 16.73 o 12 8 1 12.06 10.07 12.29 o 14 8 1 153.72 156.68 16.73 o 16 8 1 3.65 22.70 13.82 o 18 8 1 91.90 53.93 16.04 o 20 8 1 78.24 49.33 16.38 o -17 9 1 289.28 324.79 21.16 o -15 9 1 206.78 231.44 18.94 o -13 9 1 254.61 267.62 18.26 o -11 9 1 192.91 170.16 17.24 o -9 9 1 85.59 89.26 15.70 o -7 9 1 195.23 188.60 17.24 o -5 9 1 198.48 177.84 16.38 o -3 9 1 32.88 25.09 14.00 o -1 9 1 318.68 295.44 17.92 o 1 9 1 19.71 23.38 12.97 o 3 9 1 215.00 250.21 17.75 o 5 9 1 73.31 126.13 15.53 o 7 9 1 272.83 320.70 18.60 o 9 9 1 293.29 297.15 19.12 o 11 9 1 103.08 108.72 15.53 o 13 9 1 153.56 173.41 17.24 o 15 9 1 61.30 60.59 16.38 o -12 10 1 1.93 27.99 16.04 o -10 10 1 45.78 47.79 16.90 o -8 10 1 222.83 230.41 18.94 o -6 10 1 20.40 15.70 16.38 o -4 10 1 13.63 15.02 15.53 o -2 10 1 130.05 96.43 17.24 o 0 10 1 334.63 307.36 14.35 o 2 10 1 55.44 73.56 16.21 o 4 10 1 100.17 89.09 17.07 o 6 10 1 27.94 50.86 15.02 o 8 10 1 44.50 73.90 16.90 o 10 10 1 29.87 51.37 16.90 o -32 0 2 37.38 23.72 16.04 o -30 0 2 31.94 7.17 13.82 o -28 0 2 6.17 -0.51 12.63 o -26 0 2 600.32 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