#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:53:41 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180929 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/09/2200956.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_2200956_Fobs loop_ _publ_author_name 'Light, Mark E.' 'Hursthouse, Michael B.' _publ_section_title ; Triisopropyl[5-(4-nitrophenyl)tetrahydrofuran-3-ylidenemethyl]silane ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o202 _journal_page_last o203 _journal_volume 58 _journal_year 2002 _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 91.066 _cell_angle_gamma 90.000 _cell_length_a 14.6339 _cell_length_b 7.7463 _cell_length_c 35.8752 _exptl_crystal_F_000 1568.00 _reflns_d_resolution_high 0.8402 _cod_data_source_file ob6110Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 01SOT097 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 431.18 _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 4 0 0 82532.70 84869.70 3668.18 o 6 0 0 2312.77 1848.82 158.33 o 8 0 0 1815.92 1546.93 151.04 o 10 0 0 27.61 129.82 142.93 o 12 0 0 1216.58 832.55 312.06 o 1 1 0 765.11 511.66 222.63 o 3 1 0 5541.92 5279.04 162.40 o 5 1 0 2638.51 2677.14 104.94 o 7 1 0 127.41 308.25 81.22 o 9 1 0 455.12 671.73 133.25 o 11 1 0 181.73 383.30 151.81 o 13 1 0 92.91 -52.41 298.95 o 15 1 0 340.51 624.11 285.85 o 0 2 0 407.80 292.47 23.86 o 2 2 0 1674.02 1596.12 60.45 o 4 2 0 14585.89 16120.87 501.55 o 6 2 0 181.05 112.10 61.30 o 8 2 0 3453.77 3499.05 200.94 o 10 2 0 141.12 184.72 132.87 o 12 2 0 131.09 -116.72 221.54 o 1 3 0 244.65 294.05 31.23 o 3 3 0 8482.44 9711.54 290.79 o 5 3 0 3521.48 3395.80 132.04 o 7 3 0 3462.66 2925.61 441.88 o 9 3 0 288.35 227.46 270.96 o 11 3 0 5184.49 5051.25 549.07 o 13 3 0 256.32 595.53 297.76 o 0 4 0 61.43 68.65 60.82 o 2 4 0 1630.20 1598.10 59.30 o 4 4 0 2848.72 2723.06 164.64 o 6 4 0 983.47 1147.87 112.46 o 8 4 0 2956.33 3213.83 307.89 o 10 4 0 30.94 179.00 166.51 o 1 5 0 1056.46 833.74 114.34 o 3 5 0 743.48 663.44 63.38 o 5 5 0 2044.20 2338.44 234.88 o 7 5 0 143.16 222.11 259.65 o 9 5 0 1.66 -136.40 147.63 o 0 6 0 2198.78 1890.20 290.62 o 2 6 0 10.95 -223.92 235.83 o 4 6 0 143.20 518.64 155.31 o 6 6 0 5056.69 5355.71 369.53 o 8 6 0 137.07 -63.13 214.39 o 10 6 0 493.85 862.32 275.13 o 1 7 0 130.03 86.95 325.16 o 3 7 0 1337.23 1018.35 445.45 o 5 7 0 2275.63 2421.41 368.04 o 7 7 0 14.80 -80.22 207.08 o 9 7 0 67.83 333.49 222.73 o 11 7 0 36.16 279.90 279.90 o 0 8 0 282.77 463.32 413.29 o 2 8 0 4.66 231.25 384.71 o 4 8 0 5.25 77.42 474.04 o 6 8 0 217.30 -390.67 495.48 o 8 8 0 20.54 321.58 272.75 o -13 1 1 39.90 70.26 123.97 o -11 1 1 3941.12 4211.16 273.23 o -9 1 1 1571.78 1009.28 161.08 o -7 1 1 22555.08 23643.25 1010.51 o -5 1 1 8165.46 7744.80 307.04 o -3 1 1 16653.20 16114.24 538.59 o -1 1 1 1941.51 798.97 388.31 o 1 1 1 26181.95 2722.99 5821.72 o 3 1 1 11739.34 13323.44 411.80 o 5 1 1 19451.53 19066.74 568.30 o 7 1 1 227.27 425.12 96.27 o 9 1 1 5985.80 6078.76 388.63 o 11 1 1 1119.58 995.71 183.38 o 13 1 1 388.85 466.98 218.33 o 15 1 1 394.21 494.29 364.46 o -14 2 1 2739.17 3719.65 560.99 o -12 2 1 24.79 100.91 273.35 o -10 2 1 411.76 715.35 340.05 o -8 2 1 2010.01 1649.32 145.77 o -6 2 1 3013.95 2831.57 137.94 o -4 2 1 5911.83 6696.84 217.09 o -2 2 1 473.54 433.84 39.16 o 0 2 1 13768.31 12683.30 407.47 o 2 2 1 11776.69 10632.21 347.43 o 4 2 1 15767.96 17382.09 505.56 o 6 2 1 1700.50 1876.08 107.86 o 8 2 1 610.01 897.65 117.20 o 10 2 1 111.89 -136.97 136.97 o 12 2 1 16.51 186.20 116.12 o 14 2 1 179.50 52.41 298.95 o 16 2 1 4.31 78.61 312.06 o -15 3 1 1.16 -103.62 285.85 o -11 3 1 44.89 443.07 234.64 o -9 3 1 25.30 158.60 195.93 o -7 3 1 1772.84 1877.53 184.01 o -5 3 1 1298.41 1272.16 99.37 o -3 3 1 5950.77 5449.89 176.95 o -1 3 1 0.44 28.71 28.92 o 1 3 1 1421.84 1575.97 54.93 o 3 3 1 1276.27 1088.53 67.29 o 5 3 1 215.68 209.69 62.24 o 7 3 1 417.89 235.72 244.17 o 9 3 1 5607.24 6293.17 357.92 o 11 3 1 1149.90 1729.41 403.77 o -12 4 1 686.96 1040.98 325.16 o -10 4 1 449.07 252.16 172.96 o -8 4 1 186.65 57.49 121.04 o -6 4 1 200.48 354.42 86.65 o -4 4 1 414.95 461.80 61.30 o -2 4 1 5148.68 5077.91 146.69 o 0 4 1 313.07 264.91 42.69 o 2 4 1 333.28 309.61 41.47 o 4 4 1 1835.31 2088.08 100.06 o 6 4 1 2106.30 1619.33 175.68 o 8 4 1 1037.63 1092.86 150.88 o 10 4 1 212.64 233.79 295.98 o 12 4 1 21.65 233.11 279.30 o -9 5 1 40.54 -136.96 136.96 o -7 5 1 1033.87 671.47 209.63 o -5 5 1 860.40 1114.11 100.20 o -3 5 1 68.36 165.53 45.80 o -1 5 1 13.80 -7.70 38.01 o 1 5 1 83.25 138.57 74.26 o 3 5 1 681.82 814.47 46.43 o 5 5 1 336.67 278.69 74.75 o 7 5 1 28.06 120.72 135.78 o 9 5 1 1950.52 1554.32 256.08 o 11 5 1 643.39 637.21 293.00 o -8 6 1 1165.00 1014.78 226.30 o -6 6 1 776.48 1297.08 295.38 o -4 6 1 478.73 436.55 253.69 o -2 6 1 1510.90 1662.84 153.35 o 0 6 1 353.68 151.26 214.39 o 2 6 1 9.13 -240.59 240.59 o 4 6 1 2946.96 2927.09 261.60 o 6 6 1 2417.91 2980.50 284.97 o 8 6 1 11.30 101.24 202.48 o -11 7 1 15.56 -314.44 314.44 o -9 7 1 144.74 416.87 270.37 o -7 7 1 15.16 82.93 195.24 o -5 7 1 9.73 -175.64 175.64 o -3 7 1 1773.32 1183.91 395.43 o -1 7 1 1175.96 856.30 245.89 o 1 7 1 3126.18 2654.83 301.88 o 3 7 1 260.91 273.94 142.93 o 5 7 1 2218.38 2230.84 303.72 o 7 7 1 169.31 74.44 257.27 o 9 7 1 69.91 -173.89 298.95 o 11 7 1 209.99 -294.19 368.04 o -6 8 1 137.25 1081.48 482.38 o -4 8 1 45.20 678.90 397.81 o -2 8 1 380.32 810.60 768.23 o 0 8 1 10.12 250.12 413.29 o 2 8 1 178.85 13.10 393.05 o 4 8 1 1354.57 1102.91 384.71 o 6 8 1 1384.49 1251.80 639.59 o 8 8 1 41.57 -198.91 310.86 o -12 0 2 663.37 1014.78 287.04 o -10 0 2 3561.16 3662.48 340.64 o -8 0 2 494.42 232.68 130.42 o -6 0 2 462.02 541.59 96.73 o -4 0 2 3006.27 3376.42 161.93 o -2 0 2 3991.16 3088.60 789.07 o 2 0 2 55434.46 57348.98 2371.56 o 4 0 2 40170.03 41308.52 1677.67 o 6 0 2 27905.47 32552.21 1397.23 o 8 0 2 587.88 1064.52 270.96 o 10 0 2 2732.79 1919.98 285.85 o 12 0 2 7336.16 8399.30 628.88 o -11 1 2 7.77 -5.45 140.74 o -9 1 2 306.75 17.45 234.64 o -7 1 2 520.82 410.80 86.13 o -5 1 2 99.17 24.75 44.47 o -3 1 2 27363.33 26582.20 803.61 o -1 1 2 16822.30 2015.37 2572.66 o 1 1 2 208.94 153.49 69.28 o 3 1 2 2062.80 1663.74 67.09 o 5 1 2 3159.71 3331.12 121.39 o 7 1 2 4863.02 3552.56 146.79 o 9 1 2 29.04 -26.34 94.32 o 11 1 2 134.03 -160.24 160.24 o 13 1 2 174.41 -142.93 272.75 o 15 1 2 161.40 260.84 325.16 o 17 1 2 167.94 326.35 352.55 o -12 2 2 1197.82 1119.69 200.13 o -10 2 2 559.98 579.89 213.20 o -8 2 2 3246.64 4169.36 240.23 o -6 2 2 7064.12 7477.45 465.70 o -4 2 2 4191.68 3866.30 175.05 o -2 2 2 13149.59 12200.51 362.79 o 0 2 2 18305.22 19690.21 689.93 o 2 2 2 7519.83 7023.69 356.12 o 4 2 2 6817.17 6904.55 245.27 o 6 2 2 529.44 384.33 61.93 o 8 2 2 72.44 43.68 97.86 o 10 2 2 2126.13 2171.58 214.69 o 14 2 2 11.08 227.47 260.24 o -11 3 2 689.56 664.61 195.33 o -9 3 2 5.82 19.45 124.05 o -7 3 2 375.96 240.32 196.52 o -5 3 2 2291.47 2029.73 112.80 o -3 3 2 1504.69 1929.18 84.90 o -1 3 2 3218.47 3526.40 148.79 o 1 3 2 1005.50 933.14 56.29 o 3 3 2 707.13 871.36 56.27 o 5 3 2 1383.70 1215.40 75.43 o 7 3 2 741.42 1209.21 102.44 o 9 3 2 234.49 248.64 127.73 o 11 3 2 1227.58 1360.17 204.85 o -12 4 2 0.12 28.99 196.35 o -10 4 2 368.98 342.00 155.37 o -8 4 2 4.01 148.86 133.99 o -6 4 2 9.97 114.81 92.31 o -4 4 2 7488.74 7740.37 254.04 o -2 4 2 484.78 534.74 49.13 o 0 4 2 433.07 497.25 51.64 o 2 4 2 499.76 491.85 70.40 o 4 4 2 70.12 -16.99 41.80 o 6 4 2 95.55 13.17 129.23 o 8 4 2 433.30 51.80 173.89 o 10 4 2 4665.52 5788.85 436.13 o 12 4 2 52.67 -142.93 297.76 o 14 4 2 317.25 607.44 335.88 o -9 5 2 633.66 583.76 201.88 o -7 5 2 1592.94 1603.96 168.41 o -5 5 2 2.50 6.78 129.23 o -3 5 2 198.62 155.74 50.92 o -1 5 2 4221.89 4019.30 124.80 o 1 5 2 192.04 223.76 78.38 o 3 5 2 93.10 -38.91 83.29 o 5 5 2 0.78 -51.20 192.35 o 7 5 2 3653.02 3187.25 322.78 o 9 5 2 15.27 -153.65 165.56 o -8 6 2 201.71 422.82 212.01 o -6 6 2 3719.25 4464.51 331.94 o -4 6 2 331.55 181.04 129.82 o -2 6 2 2160.55 2098.91 134.95 o 0 6 2 0.63 138.17 58.41 o 2 6 2 324.74 103.83 147.06 o 4 6 2 21.97 -16.53 126.87 o 6 6 2 3714.67 4855.92 470.47 o -11 7 2 503.12 23.82 323.97 o -9 7 2 11.10 219.15 279.90 o -7 7 2 241.84 233.91 198.95 o -5 7 2 90.67 -24.75 158.42 o -3 7 2 94.13 293.00 306.10 o -1 7 2 4459.28 4707.84 330.13 o 1 7 2 283.77 117.63 210.99 o 3 7 2 22.86 89.33 356.12 o 5 7 2 55.26 -183.54 183.54 o 7 7 2 1216.08 2384.49 330.93 o 9 7 2 220.45 75.04 300.15 o 11 7 2 304.77 147.69 321.58 o -4 8 2 148.21 256.08 384.71 o -2 8 2 12.85 34.16 302.60 o 0 8 2 216.04 167.83 444.86 o 2 8 2 30.26 484.51 681.28 o 4 8 2 156.15 -256.08 474.04 o 6 8 2 169.97 -117.91 443.07 o 8 8 2 42.01 161.98 362.08 o -13 1 3 3940.01 4191.85 341.51 o -11 1 3 5266.74 4474.67 387.53 o -9 1 3 43.46 304.53 189.38 o -7 1 3 439.68 426.29 81.34 o -5 1 3 2375.96 2799.35 120.04 o -3 1 3 12492.41 12826.68 413.17 o -1 1 3 14352.35 8882.53 2123.97 o 1 1 3 19439.36 16426.74 2305.60 o 3 1 3 1372.31 1137.65 49.77 o 5 1 3 44021.68 45511.79 1188.47 o 7 1 3 4.44 29.50 69.44 o 9 1 3 1147.70 1173.48 144.65 o 11 1 3 728.66 306.24 220.34 o 13 1 3 271.24 402.87 161.28 o 15 1 3 176.20 65.51 208.43 o -10 2 3 2453.40 3417.67 240.45 o -8 2 3 311.62 370.11 127.86 o -6 2 3 1120.19 1194.52 120.31 o -4 2 3 184.53 169.23 47.95 o -2 2 3 2001.68 1892.78 72.06 o 0 2 3 5818.08 5014.82 460.80 o 2 2 3 450.80 487.13 49.79 o 4 2 3 0.90 6.24 50.54 o 6 2 3 1773.87 1645.47 102.52 o 8 2 3 2797.89 3180.20 175.36 o 10 2 3 105.38 113.86 132.40 o 12 2 3 387.00 379.56 169.51 o 14 2 3 0.03 233.45 298.95 o -13 3 3 0.04 -52.41 298.95 o -11 3 3 963.57 1420.92 284.66 o -9 3 3 849.23 479.15 146.17 o -7 3 3 323.68 172.17 116.13 o -5 3 3 1770.50 2114.43 107.06 o -3 3 3 3596.32 3638.91 115.79 o -1 3 3 147.93 136.78 30.48 o 1 3 3 933.66 1075.65 69.51 o 3 3 3 2587.06 2548.70 96.36 o 5 3 3 1557.00 1580.79 154.97 o 7 3 3 465.26 374.77 89.02 o 9 3 3 437.71 166.90 106.61 o 11 3 3 9.00 40.21 160.24 o 13 3 3 353.65 182.23 350.17 o 15 3 3 40.54 13.10 325.16 o -12 4 3 34.68 -300.15 300.15 o -10 4 3 3.31 133.48 161.11 o -8 4 3 1095.78 924.18 160.07 o -6 4 3 1631.46 2132.34 149.03 o -4 4 3 552.50 646.50 93.47 o -2 4 3 1.08 53.73 37.27 o 0 4 3 1970.20 1743.70 167.94 o 2 4 3 1460.92 2061.04 119.90 o 4 4 3 0.24 -47.06 47.06 o 6 4 3 1341.68 1896.65 163.45 o 8 4 3 1717.37 1595.82 194.85 o 10 4 3 116.79 462.35 168.67 o 12 4 3 628.90 39.30 310.86 o -11 5 3 236.89 163.17 289.43 o -9 5 3 6.90 59.15 141.19 o -7 5 3 301.50 -23.85 167.34 o -5 5 3 4.85 89.81 94.97 o -3 5 3 100.69 144.25 56.33 o -1 5 3 319.06 351.59 53.79 o 1 5 3 519.95 285.25 180.44 o 3 5 3 793.34 803.38 140.98 o 5 5 3 746.86 391.86 114.34 o 7 5 3 8.87 -113.09 113.09 o 9 5 3 486.91 896.86 244.17 o -6 6 3 23.79 150.07 188.19 o -4 6 3 3938.50 4580.75 333.78 o -2 6 3 62.09 91.32 60.51 o 0 6 3 456.40 528.61 93.60 o 2 6 3 621.21 631.63 136.39 o 4 6 3 3.82 210.43 159.60 o 6 6 3 3.87 314.84 191.92 o -11 7 3 76.43 119.11 416.87 o -9 7 3 332.87 553.84 289.43 o -7 7 3 1573.95 1427.29 219.12 o -5 7 3 1078.55 1246.62 198.43 o -1 7 3 935.93 975.47 263.22 o 1 7 3 246.28 284.92 126.67 o 3 7 3 418.52 637.21 331.11 o 5 7 3 1605.65 2109.41 348.98 o 7 7 3 793.01 590.88 202.63 o 9 7 3 26.00 -63.13 239.40 o 11 7 3 84.49 285.85 385.90 o -6 8 3 362.44 494.29 507.39 o -2 8 3 87.57 -146.80 287.03 o 0 8 3 235.08 626.49 464.51 o 2 8 3 333.77 -81.73 274.50 o 4 8 3 8.75 192.95 410.91 o -10 0 4 230.72 390.67 208.43 o -8 0 4 4710.59 3401.64 339.45 o -6 0 4 1723.92 2168.78 123.93 o -4 0 4 6479.32 6430.03 516.92 o -2 0 4 66765.68 68580.27 4211.28 o 2 0 4 15.41 123.09 30.58 o 4 0 4 101151.23 105504.73 4136.22 o 6 0 4 17734.00 18201.09 1079.69 o 8 0 4 12707.33 10960.41 613.84 o 10 0 4 948.86 555.03 219.15 o 12 0 4 1695.83 1825.88 285.85 o -17 1 4 305.63 52.41 312.06 o -13 1 4 781.92 533.59 285.85 o -11 1 4 130.95 185.45 143.92 o -9 1 4 182.92 746.79 221.54 o -7 1 4 95.92 122.13 79.66 o -5 1 4 1007.46 1258.39 86.79 o -3 1 4 146.64 206.36 40.83 o -1 1 4 8291.28 8503.09 285.42 o 1 1 4 3923.36 3989.67 159.34 o 3 1 4 57454.95 62005.82 1934.24 o 5 1 4 250.17 226.91 50.68 o 7 1 4 13121.21 13556.04 503.85 o 9 1 4 756.82 1015.36 127.15 o 11 1 4 93.79 295.69 145.67 o 13 1 4 226.06 194.14 259.65 o 15 1 4 2.67 13.10 364.46 o -12 2 4 11.71 77.42 195.33 o -10 2 4 3159.58 3533.81 266.87 o -8 2 4 8152.09 7574.32 509.17 o -6 2 4 4099.87 4999.50 225.03 o -4 2 4 8021.75 8418.64 251.10 o -2 2 4 6663.06 6967.60 376.32 o 0 2 4 1215.46 1174.19 314.61 o 2 2 4 476.79 558.57 34.80 o 4 2 4 1735.59 1832.35 84.10 o 6 2 4 6365.48 7402.68 351.14 o 8 2 4 349.19 316.33 96.67 o 10 2 4 107.22 190.22 138.58 o 12 2 4 55.44 -84.46 183.18 o 14 2 4 1233.26 1247.03 415.68 o -13 3 4 162.74 100.73 330.52 o -11 3 4 25.37 -155.33 155.33 o -9 3 4 2653.34 2368.47 411.51 o -7 3 4 13.51 116.72 99.80 o -5 3 4 202.49 242.66 59.01 o -3 3 4 2291.47 1715.22 73.48 o -1 3 4 5952.42 4506.13 802.68 o 1 3 4 740.33 810.92 69.06 o 3 3 4 4008.54 3251.18 778.29 o 5 3 4 2299.94 3239.29 171.51 o 7 3 4 392.83 162.93 90.17 o 9 3 4 1.71 145.67 99.17 o 11 3 4 58.76 135.46 163.94 o -12 4 4 64.50 39.30 326.35 o -10 4 4 136.45 226.01 154.32 o -8 4 4 253.80 314.07 135.65 o -6 4 4 10.79 178.57 133.99 o -4 4 4 191.83 173.50 58.77 o -2 4 4 256.89 136.97 52.11 o 0 4 4 1603.92 1223.86 70.12 o 2 4 4 402.46 433.43 66.09 o 4 4 4 1.10 -40.99 40.99 o 6 4 4 104.49 93.26 199.50 o 8 4 4 845.44 1069.44 148.10 o 10 4 4 140.28 139.07 157.79 o 12 4 4 31.96 271.56 362.08 o -9 5 4 63.80 75.25 210.22 o -7 5 4 1.09 -121.91 121.91 o -5 5 4 7764.16 8291.36 362.07 o -3 5 4 1290.48 1078.54 87.32 o -1 5 4 527.99 376.32 64.79 o 1 5 4 417.90 532.72 70.06 o 3 5 4 808.48 753.94 221.54 o 5 5 4 8.21 -3.54 92.90 o 7 5 4 34.11 -45.16 113.21 o 9 5 4 1746.14 1979.53 322.78 o -6 6 4 377.84 166.93 133.27 o -4 6 4 97.83 -133.98 133.98 o -2 6 4 5877.37 5102.72 365.74 o 0 6 4 8.44 34.60 94.75 o 2 6 4 737.09 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