#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:22:13 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181225 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/03/2230340.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_2230340_Fobs loop_ _publ_author_name 'Wang, Juan' 'Duan, Erhong' 'Zhou, Erpeng' 'Yao, Qingguo' 'Zhang, Wenna' _publ_section_title ; 1-[4-(Iodomethyl)cyclohexyl]-4-methylbenzene ; _journal_coeditor_code HB5876 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1414 _journal_volume 67 _journal_year 2011 _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 105.709 _cell_angle_gamma 90.000 _cell_length_a 17.5933 _cell_length_b 5.7722 _cell_length_c 13.3186 _exptl_crystal_F_000 624.00 _reflns_d_resolution_high 0.8405 _cod_data_source_file hb5876Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' R100506F1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 170.58 _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 2 0 0 2484.66 2267.23 43.76 o 3 0 0 2495.81 2455.48 41.54 o 4 0 0 8056.44 7154.83 71.64 o 5 0 0 12919.41 11243.40 267.07 o 6 0 0 23188.46 20666.73 277.23 o 7 0 0 18795.37 17876.98 266.93 o 8 0 0 15130.07 14493.54 260.18 o 9 0 0 7994.63 7909.63 167.72 o 10 0 0 1731.54 1922.79 39.62 o 11 0 0 148.20 125.53 18.34 o 12 0 0 2800.09 2855.26 336.37 o 13 0 0 6115.02 5900.61 131.57 o 14 0 0 7862.52 7299.85 302.97 o 15 0 0 9534.84 8394.25 406.06 o 16 0 0 2860.91 3149.65 130.52 o 17 0 0 395.39 454.04 45.57 o 18 0 0 624.42 513.04 54.27 o 20 0 0 2619.57 2475.53 182.87 o 1 1 0 480.79 510.34 6.76 o 3 1 0 13471.58 11946.32 484.11 o 5 1 0 23769.79 19727.60 263.83 o 6 1 0 10771.89 10113.21 59.36 o 7 1 0 8.83 25.74 5.00 o 8 1 0 4387.42 4559.84 103.12 o 9 1 0 7978.69 7901.01 167.21 o 10 1 0 11193.96 11289.34 362.98 o 11 1 0 12074.07 11899.38 305.35 o 12 1 0 7190.14 7149.78 156.24 o 13 1 0 3603.18 3703.56 113.25 o 14 1 0 6.95 10.75 9.12 o 15 1 0 661.74 674.20 28.74 o 16 1 0 1778.72 1866.94 64.22 o 17 1 0 2508.68 2674.82 70.87 o 18 1 0 2811.41 2884.49 109.94 o 19 1 0 3699.07 3854.38 92.35 o 0 2 0 23412.53 19780.41 429.67 o 1 2 0 18493.89 16282.75 91.17 o 2 2 0 12886.91 11830.14 94.90 o 3 2 0 47.81 49.26 2.21 o 4 2 0 81.84 87.67 3.49 o 5 2 0 5997.00 5532.28 72.09 o 6 2 0 11443.35 10488.24 93.08 o 7 2 0 10231.73 8920.99 139.49 o 8 2 0 17809.75 17209.26 284.91 o 9 2 0 7911.90 7753.15 172.15 o 10 2 0 1069.22 1239.90 27.11 o 11 2 0 95.19 102.14 6.90 o 12 2 0 2458.28 2743.93 183.81 o 13 2 0 4678.02 4834.65 101.29 o 14 2 0 3936.11 4001.30 210.75 o 15 2 0 6274.18 6589.89 163.62 o 16 2 0 2531.72 2717.66 78.01 o 17 2 0 1097.68 1108.84 52.36 o 18 2 0 10.14 9.91 6.95 o 19 2 0 707.05 645.31 38.07 o 1 3 0 1329.14 1400.37 13.67 o 2 3 0 7347.72 6803.97 61.49 o 3 3 0 22625.33 20399.88 254.75 o 4 3 0 19716.55 17907.60 360.17 o 5 3 0 5341.99 4857.25 48.58 o 6 3 0 5360.78 5255.18 73.75 o 7 3 0 18.24 59.59 11.63 o 8 3 0 2045.70 2202.62 39.11 o 9 3 0 4440.73 4185.15 71.76 o 10 3 0 7968.97 7734.96 155.27 o 11 3 0 7492.93 6962.50 101.36 o 12 3 0 4185.70 4004.69 100.18 o 13 3 0 1926.38 1997.44 74.37 o 14 3 0 13.41 12.77 5.26 o 15 3 0 589.13 590.68 24.85 o 16 3 0 695.40 779.55 38.97 o 17 3 0 3104.03 3121.58 125.03 o 18 3 0 2186.15 2241.46 86.93 o 0 4 0 16023.10 15147.33 389.94 o 1 4 0 8636.76 8342.09 179.46 o 2 4 0 3218.06 3217.74 71.37 o 3 4 0 120.16 113.49 6.01 o 4 4 0 677.88 698.07 17.39 o 5 4 0 3313.03 3236.56 65.36 o 6 4 0 4906.24 4671.83 53.35 o 7 4 0 5312.20 5082.42 88.58 o 8 4 0 6787.35 6355.63 122.40 o 9 4 0 2225.61 2321.71 56.12 o 10 4 0 448.07 485.33 19.00 o 11 4 0 8.24 7.10 5.24 o 12 4 0 1098.73 1114.79 43.81 o 13 4 0 2833.86 2860.32 79.70 o 14 4 0 2345.18 2382.97 80.75 o 15 4 0 3746.85 3696.43 108.08 o 16 4 0 1440.55 1461.85 58.55 o 1 5 0 357.91 335.21 20.70 o 2 5 0 3035.85 3340.89 99.39 o 3 5 0 1625.99 1635.76 52.56 o 4 5 0 5214.73 5206.48 252.32 o 5 5 0 5355.53 5268.28 154.53 o 6 5 0 1386.83 1306.32 39.57 o 7 5 0 0.91 6.16 4.88 o 8 5 0 527.76 509.62 25.21 o 9 5 0 1273.73 1271.07 52.97 o 10 5 0 3146.04 3211.20 86.61 o 11 5 0 2780.02 2771.97 102.23 o 12 5 0 1117.41 1157.98 53.48 o 13 5 0 898.15 817.66 32.13 o 0 6 0 4775.00 4915.24 188.17 o 1 6 0 1742.68 1723.80 61.51 o 2 6 0 1273.39 1323.22 46.59 o 3 6 0 48.04 48.11 16.86 o 4 6 0 334.12 290.57 20.40 o 5 6 0 191.08 159.65 16.99 o 6 6 0 2262.03 2264.22 77.38 o 7 6 0 2398.30 2298.53 82.55 o 8 6 0 1540.44 1433.89 85.80 o 9 6 0 885.13 889.33 64.31 o -20 1 1 40.51 20.82 11.89 o -19 1 1 171.17 150.44 21.39 o -18 1 1 56.37 44.67 13.55 o -17 1 1 6.40 10.11 7.27 o -16 1 1 31.12 45.80 12.87 o -15 1 1 47.22 54.08 19.24 o -14 1 1 122.52 121.73 13.04 o -13 1 1 34.61 37.48 11.83 o -12 1 1 3.31 7.47 4.83 o -11 1 1 341.52 421.33 16.26 o -10 1 1 661.22 794.28 23.09 o -9 1 1 196.32 234.04 10.13 o -8 1 1 441.48 457.40 10.04 o -7 1 1 2045.85 2174.03 22.78 o -6 1 1 91.53 88.83 3.50 o -5 1 1 3638.08 3760.96 51.07 o -4 1 1 5942.28 5758.45 53.39 o -3 1 1 39.85 44.57 2.50 o -2 1 1 3723.54 3618.81 30.35 o -1 1 1 438.54 452.02 7.59 o 0 1 1 2009.53 1862.96 22.01 o 1 1 1 2043.43 1953.93 12.95 o 2 1 1 21.02 22.26 1.43 o 3 1 1 365.53 397.74 4.98 o 4 1 1 14.19 22.29 3.24 o 5 1 1 160.87 162.20 4.74 o 6 1 1 754.74 850.61 8.97 o 7 1 1 879.50 1038.35 11.68 o 8 1 1 157.57 169.74 8.84 o 9 1 1 7.48 6.18 2.95 o 10 1 1 72.58 68.63 7.80 o 11 1 1 1.27 4.96 6.92 o 12 1 1 175.83 169.92 14.01 o 13 1 1 72.38 107.28 14.93 o 14 1 1 13.92 15.83 7.12 o 15 1 1 1084.07 1117.68 30.50 o 16 1 1 151.92 154.42 16.48 o 17 1 1 237.99 220.16 20.43 o 18 1 1 29.02 27.56 17.06 o 19 1 1 13.26 10.87 8.53 o -19 2 1 224.59 193.32 14.46 o -18 2 1 507.60 464.51 27.89 o -17 2 1 27.81 32.34 15.12 o -16 2 1 3.20 3.26 6.89 o -15 2 1 4.32 11.57 7.70 o -14 2 1 200.20 200.00 12.84 o -13 2 1 402.70 417.37 22.01 o -12 2 1 569.24 619.93 22.80 o -11 2 1 733.33 792.61 34.57 o -10 2 1 773.70 841.86 29.68 o -9 2 1 14.89 21.86 5.02 o -8 2 1 29.30 37.39 4.75 o -7 2 1 16.39 19.30 5.02 o -6 2 1 4308.12 4209.72 47.69 o -5 2 1 1332.72 1274.04 21.22 o -4 2 1 2309.43 2325.27 23.04 o -3 2 1 1428.10 1433.82 14.32 o -2 2 1 53.55 63.74 2.26 o -1 2 1 190.56 200.10 3.68 o 0 2 1 652.02 701.54 6.09 o 1 2 1 2188.90 2227.81 24.77 o 2 2 1 6211.69 5994.12 36.63 o 3 2 1 2544.72 2441.83 20.80 o 4 2 1 95.35 81.40 3.01 o 5 2 1 149.63 168.19 6.01 o 6 2 1 2.88 10.85 3.59 o 7 2 1 389.76 431.70 9.95 o 8 2 1 666.25 721.37 25.22 o 9 2 1 1142.47 1321.44 23.41 o 10 2 1 1141.89 1234.65 28.46 o 11 2 1 306.28 333.24 16.19 o 12 2 1 0.82 5.07 6.72 o 13 2 1 76.95 87.91 21.31 o 14 2 1 82.75 88.83 28.09 o 15 2 1 481.54 477.84 15.83 o 16 2 1 46.92 51.38 22.58 o 17 2 1 626.51 593.60 34.36 o 18 2 1 69.19 66.83 28.19 o -18 3 1 235.46 235.90 19.31 o -17 3 1 264.89 246.69 18.75 o -16 3 1 804.68 784.48 48.09 o -15 3 1 1118.39 1059.92 54.20 o -14 3 1 241.80 280.98 17.38 o -13 3 1 139.87 154.51 11.80 o -12 3 1 21.61 28.08 9.59 o -11 3 1 159.73 171.33 7.98 o -10 3 1 622.35 639.34 20.05 o -9 3 1 1923.14 1952.95 66.61 o -8 3 1 1654.42 1736.64 26.44 o -7 3 1 1810.75 1869.91 25.01 o -6 3 1 1539.33 1650.44 28.13 o -5 3 1 140.61 153.53 5.52 o -4 3 1 561.54 589.38 11.21 o -3 3 1 2328.99 2347.36 36.35 o -2 3 1 6343.08 5945.45 78.06 o -1 3 1 3183.92 3229.09 22.28 o 0 3 1 2751.58 2661.84 43.13 o 1 3 1 167.48 181.44 4.87 o 2 3 1 452.87 581.11 11.93 o 3 3 1 162.59 163.87 4.46 o 4 3 1 324.68 350.67 6.95 o 5 3 1 3060.29 2947.37 61.77 o 6 3 1 2056.30 2055.22 34.25 o 7 3 1 883.02 911.27 18.48 o 8 3 1 1029.72 1176.66 23.77 o 9 3 1 71.51 63.55 15.60 o 10 3 1 1.43 7.44 5.16 o 11 3 1 615.14 588.30 28.46 o 12 3 1 1619.86 1597.16 53.59 o 13 3 1 1246.68 1254.91 49.81 o 14 3 1 669.38 717.23 39.72 o 15 3 1 232.74 267.57 19.58 o 16 3 1 9.83 9.28 8.89 o 17 3 1 52.00 45.00 19.09 o -16 4 1 11.78 3.76 9.60 o -15 4 1 53.13 43.83 15.21 o -14 4 1 372.98 397.20 22.89 o -13 4 1 1304.77 1296.92 55.20 o -12 4 1 1313.70 1313.56 46.64 o -11 4 1 1776.67 1852.65 46.78 o -10 4 1 166.93 163.21 9.02 o -9 4 1 283.43 313.80 16.04 o -8 4 1 91.18 95.96 7.62 o -7 4 1 2345.38 2453.00 38.49 o -6 4 1 2511.17 2531.94 39.31 o -5 4 1 1284.23 1256.56 19.93 o -4 4 1 464.70 501.85 13.21 o -3 4 1 1756.27 1649.24 48.73 o -2 4 1 1677.22 1740.70 65.26 o -1 4 1 202.95 224.59 8.13 o 0 4 1 759.04 759.77 20.11 o 1 4 1 441.68 427.54 13.04 o 2 4 1 3332.60 3100.46 89.62 o 3 4 1 4739.14 4749.22 157.11 o 4 4 1 2730.46 2631.38 47.80 o 5 4 1 171.42 159.92 7.29 o 6 4 1 59.71 60.50 4.41 o 7 4 1 634.09 628.03 20.85 o 8 4 1 1358.92 1449.19 35.57 o 9 4 1 2035.82 2016.60 47.73 o 10 4 1 1561.44 1704.35 45.14 o 11 4 1 450.73 462.13 13.53 o 12 4 1 1036.18 982.83 38.38 o 13 4 1 47.78 32.93 8.22 o 14 4 1 252.89 232.99 15.95 o 15 4 1 214.41 195.86 14.40 o -14 5 1 519.39 493.15 35.93 o -13 5 1 438.78 369.93 19.98 o -12 5 1 12.34 13.82 9.84 o -11 5 1 383.92 365.87 24.73 o -10 5 1 1070.96 1020.72 36.99 o -9 5 1 2528.22 2369.86 57.46 o -8 5 1 2245.32 2338.57 76.48 o -7 5 1 1610.07 1597.92 58.48 o -6 5 1 348.84 358.63 23.18 o -5 5 1 282.43 274.79 21.49 o -4 5 1 577.65 591.70 26.14 o -3 5 1 3427.60 3581.13 109.68 o -2 5 1 1948.39 1968.55 60.10 o -1 5 1 3478.09 3704.42 95.75 o 0 5 1 3954.89 4100.91 104.37 o 1 5 1 127.57 133.56 15.12 o 2 5 1 183.01 146.84 12.46 o 3 5 1 50.76 52.91 7.78 o 4 5 1 1631.27 1698.93 46.57 o 5 5 1 2759.58 2670.85 75.40 o 6 5 1 3131.70 3063.36 89.95 o 7 5 1 2145.18 2059.35 62.83 o 8 5 1 869.10 857.44 37.18 o 9 5 1 2.49 8.12 6.39 o 10 5 1 1.37 6.05 5.66 o 11 5 1 650.70 617.11 33.93 o 12 5 1 1381.75 1375.67 56.04 o 13 5 1 1213.05 1193.33 51.79 o -10 6 1 975.95 992.24 43.23 o -9 6 1 139.18 104.41 43.54 o -8 6 1 104.72 94.27 38.95 o -7 6 1 326.11 327.50 24.20 o -6 6 1 3155.19 3120.92 113.62 o -5 6 1 3663.79 3587.82 131.17 o -4 6 1 1743.12 1646.31 64.79 o -3 6 1 2098.00 2091.59 68.80 o -2 6 1 332.86 328.88 22.58 o -1 6 1 263.36 235.37 15.16 o 0 6 1 368.35 379.75 17.33 o 1 6 1 2639.81 2607.23 99.09 o 2 6 1 6030.11 6136.31 201.97 o 3 6 1 1748.57 1780.95 72.12 o 4 6 1 888.48 913.88 46.32 o 5 6 1 296.34 271.99 15.61 o 6 6 1 18.63 18.22 10.15 o 7 6 1 476.58 454.94 24.88 o 8 6 1 1048.80 1030.09 37.64 o 9 6 1 2191.38 2071.27 103.44 o -20 0 2 63.17 56.26 39.11 o -19 0 2 1228.91 1199.33 98.22 o -18 0 2 3061.52 3447.42 124.46 o -17 0 2 4555.56 4771.56 188.94 o -16 0 2 4808.22 5139.12 222.12 o -15 0 2 3049.75 3144.78 116.09 o -14 0 2 739.26 826.96 43.14 o -13 0 2 45.16 79.01 9.25 o -12 0 2 2932.57 3153.24 66.31 o -11 0 2 3407.76 3219.46 83.09 o -10 0 2 14840.85 14146.50 275.83 o -8 0 2 22166.69 21640.21 535.45 o -7 0 2 1933.52 1702.01 34.93 o -6 0 2 4454.07 4505.75 45.03 o -5 0 2 10.22 22.64 4.78 o -2 0 2 7778.61 7245.47 70.62 o 0 0 2 1179.77 1152.07 32.45 o 1 0 2 1136.96 1124.77 43.59 o 2 0 2 3084.60 3050.88 26.82 o 6 0 2 16223.96 14918.10 160.27 o 7 0 2 6368.90 6213.58 101.30 o 8 0 2 292.08 290.94 26.44 o 9 0 2 2514.50 2546.57 118.01 o 10 0 2 3793.81 3518.61 304.20 o 11 0 2 18400.17 17271.88 517.30 o 12 0 2 11884.82 10991.82 319.17 o 13 0 2 3771.16 4103.41 153.81 o 14 0 2 138.71 212.25 36.65 o 15 0 2 316.49 325.80 38.13 o 16 0 2 53.27 21.43 30.97 o 17 0 2 2970.14 3291.43 172.10 o 18 0 2 1065.48 1111.12 88.79 o -20 1 2 2157.97 2208.90 87.42 o -19 1 2 1996.72 1977.03 69.81 o -18 1 2 1481.68 1538.31 50.48 o -17 1 2 0.20 2.20 10.48 o -16 1 2 625.53 662.46 31.77 o -15 1 2 3399.28 3397.55 104.98 o -14 1 2 7386.89 7097.77 177.90 o -13 1 2 8244.83 7520.90 130.76 o -12 1 2 8408.79 7738.46 162.94 o -11 1 2 5353.00 4952.56 85.71 o -10 1 2 59.94 96.54 7.16 o -9 1 2 2395.99 2455.86 31.49 o -8 1 2 10858.19 10082.01 70.70 o -7 1 2 5665.32 5153.65 62.91 o -6 1 2 23793.05 21768.62 179.78 o -5 1 2 18333.19 15859.84 202.76 o -4 1 2 8762.59 8128.88 110.58 o -2 1 2 5151.97 4771.45 39.27 o 3 1 2 11682.22 10747.79 99.57 o 4 1 2 2715.10 2569.82 43.57 o 5 1 2 571.43 642.72 8.07 o 6 1 2 5729.96 5683.63 105.48 o 7 1 2 15019.04 14260.41 159.62 o 8 1 2 13117.43 12380.02 162.90 o 9 1 2 15000.78 13828.95 284.79 o 10 1 2 5907.43 5474.54 189.65 o 11 1 2 1293.62 1389.11 41.93 o 12 1 2 158.19 168.84 14.40 o 13 1 2 1801.50 1932.45 46.24 o 14 1 2 3819.08 4035.13 173.23 o 15 1 2 9586.89 9178.11 112.49 o 16 1 2 3561.29 3749.17 99.99 o 17 1 2 3305.47 3469.93 127.93 o 18 1 2 769.84 804.97 33.06 o 19 1 2 315.52 287.10 23.82 o -19 2 2 1552.84 1455.28 56.92 o -18 2 2 1367.59 1495.87 69.44 o -17 2 2 2845.51 3085.77 93.30 o -16 2 2 4346.36 4403.01 145.09 o -15 2 2 2388.48 2483.47 78.16 o -14 2 2 541.07 596.24 30.93 o -13 2 2 106.42 109.68 7.69 o -12 2 2 2788.13 3080.46 118.48 o -11 2 2 5601.64 5411.51 109.84 o -10 2 2 9579.68 8779.91 147.46 o -9 2 2 9681.03 9024.68 111.17 o -8 2 2 7992.06 7676.04 120.55 o -7 2 2 5173.95 5062.46 34.11 o -6 2 2 612.94 697.32 14.27 o -5 2 2 3563.08 3378.43 56.17 o -4 2 2 14261.10 13250.04 100.94 o -3 2 2 12281.73 11056.07 57.23 o -2 2 2 16884.68 15129.56 105.71 o -1 2 2 11183.29 9963.36 52.64 o 0 2 2 16520.47 15061.07 122.18 o 1 2 2 1091.28 1203.58 16.49 o 2 2 2 7197.88 6945.67 44.84 o 3 2 2 6339.01 5559.55 50.44 o 4 2 2 22176.29 20646.39 293.88 o 5 2 2 20592.77 19278.29 229.80 o 6 2 2 11538.73 10739.28 135.38 o 7 2 2 4320.77 4320.90 116.25 o 8 2 2 370.30 427.95 18.63 o 9 2 2 1207.92 1316.70 27.96 o 10 2 2 3925.35 4057.98 166.23 o 11 2 2 9087.58 8348.36 256.24 o 12 2 2 6676.84 6207.28 132.35 o 13 2 2 6646.89 5985.74 183.57 o 14 2 2 1910.58 2051.13 71.60 o 15 2 2 189.88 195.29 17.65 o 16 2 2 73.08 72.44 26.75 o 17 2 2 1549.31 1495.59 52.78 o 18 2 2 1684.20 1632.21 69.88 o -18 3 2 1136.36 1009.32 32.18 o -17 3 2 8.03 16.23 10.24 o -16 3 2 274.55 290.31 19.02 o -15 3 2 1741.87 1906.06 39.63 o -14 3 2 4015.72 4168.90 139.24 o -13 3 2 6161.88 5944.23 161.61 o -12 3 2 5628.34 5303.49 139.87 o -11 3 2 3076.43 3088.37 64.01 o 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