#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:51:37 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180922 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/02/2200286.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_2200286_Fobs loop_ _publ_author_name 'Coles, Simon J.' 'Hursthouse, Michael B.' 'Joy, Jon S.' 'Paver, Michael A.' _publ_section_title ; [2,2-Bis(chloromethyl)propylene]bis(diphenylstibine) ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m261 _journal_page_last m262 _journal_volume 57 _journal_year 2001 _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 103.675 _cell_angle_gamma 90.000 _cell_length_a 14.5784 _cell_length_b 12.0094 _cell_length_c 15.8491 _exptl_crystal_F_000 1352.00 _reflns_d_resolution_high 0.8000 _cod_data_source_file cf6060Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 01SOT024 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 510.90 _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 40527.80 41497.73 1162.64 o 6 0 0 49035.07 45300.99 4693.83 o 8 0 0 33471.99 31798.24 2948.13 o 10 0 0 17777.27 16486.90 1288.05 o 12 0 0 918.43 857.78 64.59 o 14 0 0 17487.79 17203.41 1297.11 o 16 0 0 5767.78 5240.20 584.89 o 3 1 0 108326.39 112709.53 3472.04 o 5 1 0 2701.52 3092.98 85.17 o 7 1 0 61930.79 64218.81 2225.43 o 9 1 0 22006.29 22644.70 542.52 o 11 1 0 7940.17 7468.39 341.24 o 13 1 0 17371.19 18105.57 668.75 o 15 1 0 59.89 55.41 38.98 o 17 1 0 11694.33 12312.13 614.98 o 0 2 0 58870.71 59772.95 1762.49 o 2 2 0 51167.49 49195.19 1041.58 o 4 2 0 313.74 269.93 36.16 o 6 2 0 48990.12 48087.59 2622.40 o 8 2 0 103.28 145.17 31.54 o 10 2 0 27369.70 28098.74 540.65 o 12 2 0 2757.51 2864.14 100.62 o 14 2 0 11785.34 11056.02 1101.89 o 16 2 0 7753.30 7900.43 415.61 o 1 3 0 27466.10 27453.96 559.81 o 3 3 0 46126.36 44451.83 873.73 o 5 3 0 125.45 68.68 14.89 o 7 3 0 41376.24 40845.33 1733.87 o 9 3 0 3439.30 3611.60 93.82 o 11 3 0 5357.21 5282.74 140.42 o 13 3 0 1062.74 1023.51 64.80 o 15 3 0 422.26 388.31 62.92 o 17 3 0 2004.89 1915.97 338.44 o 0 4 0 18561.24 19028.17 562.48 o 2 4 0 19.11 65.90 24.53 o 4 4 0 26188.46 26068.61 520.13 o 6 4 0 4573.63 4573.31 171.44 o 8 4 0 1173.00 978.09 43.19 o 10 4 0 2361.84 2322.71 79.94 o 12 4 0 747.24 598.81 57.32 o 14 4 0 618.49 501.49 95.32 o 16 4 0 780.74 800.31 116.22 o 1 5 0 61.69 60.12 24.20 o 3 5 0 7121.94 7081.27 143.65 o 5 5 0 246.87 205.54 25.57 o 7 5 0 4503.21 4768.14 113.19 o 9 5 0 3052.54 3131.31 167.24 o 11 5 0 3371.40 3323.31 137.50 o 13 5 0 979.98 963.17 78.82 o 15 5 0 41.66 -17.95 62.59 o 0 6 0 23348.90 24031.58 851.14 o 2 6 0 1201.35 1279.97 45.78 o 4 6 0 2997.49 2774.91 74.79 o 6 6 0 3202.28 2997.69 86.94 o 8 6 0 1917.64 2016.67 75.16 o 10 6 0 3879.30 3413.77 147.41 o 12 6 0 6.47 -2.10 51.66 o 14 6 0 1843.10 1548.84 126.18 o 16 6 0 75.64 -63.43 89.64 o 1 7 0 3023.38 2908.05 79.59 o 3 7 0 7213.16 7307.85 311.60 o 5 7 0 1209.58 1178.45 48.53 o 7 7 0 4518.66 4515.52 125.51 o 9 7 0 7953.75 8145.71 289.21 o 11 7 0 1027.73 947.60 80.34 o 13 7 0 10103.90 9892.72 470.29 o 15 7 0 407.59 286.13 96.89 o 0 8 0 50014.44 50782.16 2759.19 o 2 8 0 74.72 129.33 31.15 o 4 8 0 27094.97 27743.01 538.19 o 6 8 0 13848.93 14366.36 327.97 o 8 8 0 2804.51 2885.97 106.71 o 10 8 0 9371.46 9399.85 465.86 o 12 8 0 706.91 685.03 58.51 o 14 8 0 4144.25 3732.23 240.93 o 1 9 0 17284.99 17680.93 380.20 o 3 9 0 49059.85 51546.38 1015.81 o 5 9 0 2469.13 2419.01 90.02 o 7 9 0 30924.18 34752.74 825.58 o 9 9 0 3411.71 3380.22 130.34 o 11 9 0 11014.48 11204.73 533.69 o 13 9 0 5921.18 5349.49 583.37 o 0 10 0 6308.11 6186.09 363.08 o 2 10 0 1314.51 1279.19 67.16 o 4 10 0 14591.07 14903.21 382.61 o 6 10 0 29926.52 31782.29 791.03 o 8 10 0 965.28 1077.28 74.13 o 10 10 0 22056.28 23397.84 1099.55 o 12 10 0 798.90 723.60 159.26 o 1 11 0 11667.21 11953.36 329.27 o 3 11 0 6502.62 6681.67 211.72 o 5 11 0 1176.00 1225.88 84.79 o 7 11 0 13944.70 14773.52 412.88 o 9 11 0 3607.96 3920.18 233.53 o 11 11 0 1740.98 1548.44 167.24 o 0 12 0 17766.91 18998.51 808.62 o 2 12 0 71.16 148.22 49.57 o 4 12 0 16449.14 17237.22 472.00 o 6 12 0 4946.53 5038.18 223.86 o 8 12 0 3598.19 3574.64 321.79 o 10 12 0 5475.89 5437.81 321.73 o 1 13 0 4056.76 3880.21 171.37 o 3 13 0 3815.37 3924.42 195.83 o 5 13 0 9.36 -46.98 90.16 o 7 13 0 3769.00 3567.80 271.37 o 0 14 0 53.72 17.02 109.90 o 2 14 0 277.93 299.76 129.52 o 4 14 0 230.29 354.12 126.07 o 6 14 0 454.84 370.01 120.00 o -17 1 1 2177.62 2084.54 186.41 o -15 1 1 1296.89 1080.87 65.74 o -13 1 1 3170.41 2909.80 197.37 o -11 1 1 181.89 150.22 27.34 o -9 1 1 4587.57 4455.14 250.24 o -7 1 1 2314.10 2418.42 91.96 o -5 1 1 831.06 702.92 55.06 o -3 1 1 2727.58 2627.60 84.87 o 3 1 1 69.53 88.88 12.81 o 5 1 1 3407.89 3295.93 138.00 o 7 1 1 966.40 982.58 42.72 o 9 1 1 2893.52 2738.31 108.62 o 11 1 1 1199.31 984.95 55.26 o 13 1 1 4547.95 4079.60 276.13 o 15 1 1 0.37 16.07 42.05 o 17 1 1 2088.12 1973.73 149.33 o -16 2 1 3612.93 3146.81 333.58 o -14 2 1 2022.24 1680.21 80.02 o -12 2 1 239.51 169.37 33.20 o -10 2 1 20006.70 20677.92 388.21 o -8 2 1 45.66 25.49 25.65 o -6 2 1 29978.88 29575.79 1023.64 o -4 2 1 53670.84 52656.09 1285.58 o -2 2 1 35332.64 33778.42 695.34 o 0 2 1 15820.96 16131.07 360.35 o 2 2 1 23235.00 22562.04 441.58 o 4 2 1 19640.84 19344.81 641.51 o 6 2 1 801.66 729.01 37.70 o 8 2 1 13313.77 13592.44 282.09 o 10 2 1 19920.53 20805.98 420.61 o 12 2 1 389.87 373.74 47.45 o 14 2 1 4665.06 4271.13 234.00 o 16 2 1 1111.92 1027.80 145.30 o -17 3 1 4942.43 5134.94 330.48 o -15 3 1 123.89 92.47 43.14 o -13 3 1 16702.18 17430.94 479.26 o -11 3 1 7288.60 7269.11 190.53 o -9 3 1 16636.19 17392.93 496.94 o -7 3 1 45278.33 45314.03 1758.78 o -5 3 1 460.74 492.96 28.13 o -3 3 1 98415.87 97575.84 1963.26 o -1 3 1 19786.42 19656.00 392.92 o 1 3 1 66555.62 65533.54 1326.15 o 3 3 1 86646.43 85976.25 1706.51 o 5 3 1 18340.58 19331.38 605.23 o 7 3 1 31121.77 32159.55 807.28 o 9 3 1 916.40 939.76 51.21 o 11 3 1 22004.02 22686.22 496.05 o 13 3 1 6160.54 6124.67 197.77 o 15 3 1 1837.92 1652.65 144.64 o 17 3 1 4586.17 4545.35 272.90 o -16 4 1 8083.54 8477.49 693.04 o -14 4 1 12370.48 12509.50 428.33 o -12 4 1 13036.00 13208.81 372.40 o -10 4 1 29287.57 28845.59 1759.43 o -8 4 1 64.04 83.48 21.44 o -6 4 1 64667.79 66609.41 2331.23 o -4 4 1 21600.59 20374.98 380.56 o -2 4 1 22052.82 22733.65 443.64 o 0 4 1 43625.97 43135.59 858.35 o 2 4 1 21348.88 22086.36 412.73 o 4 4 1 72241.98 71511.89 1392.25 o 6 4 1 8572.98 8657.28 215.04 o 8 4 1 6292.47 7195.39 190.45 o 10 4 1 42866.86 45101.51 946.54 o 12 4 1 27.49 18.55 44.39 o 14 4 1 10812.08 10718.81 424.95 o 16 4 1 7206.78 7283.14 397.50 o -15 5 1 1372.14 1338.77 118.28 o -13 5 1 24624.96 25725.81 708.66 o -11 5 1 3171.79 2946.50 223.46 o -9 5 1 26685.54 27222.35 1012.01 o -7 5 1 23906.29 23732.66 708.57 o -5 5 1 2881.06 3030.33 78.07 o -3 5 1 74309.13 74361.16 1340.92 o -1 5 1 9578.19 9704.14 202.71 o 1 5 1 38387.77 38959.85 782.53 o 3 5 1 41033.09 40404.46 745.99 o 5 5 1 1553.13 1382.77 48.41 o 7 5 1 44964.83 46476.22 1380.62 o 9 5 1 7236.50 7092.00 374.59 o 11 5 1 10358.13 10888.81 296.39 o 13 5 1 16833.77 16963.85 523.08 o 15 5 1 1703.84 1400.89 145.39 o -16 6 1 5883.50 5828.27 372.55 o -14 6 1 6585.09 6285.13 299.23 o -12 6 1 2041.11 1656.90 112.93 o -10 6 1 26033.95 26728.32 1128.09 o -8 6 1 4425.60 4162.30 109.96 o -6 6 1 34153.41 34158.02 620.13 o -4 6 1 40436.21 39207.48 756.74 o -2 6 1 32455.54 33062.97 782.14 o 0 6 1 96120.13 97926.55 1950.06 o 2 6 1 832.96 932.54 40.31 o 4 6 1 74003.39 73420.04 1304.67 o 6 6 1 23088.99 23707.72 532.79 o 8 6 1 13027.93 12906.83 440.26 o 10 6 1 16669.68 16443.23 911.28 o 12 6 1 252.39 199.90 76.22 o 14 6 1 13479.34 13461.63 658.13 o -15 7 1 3.28 -68.78 94.17 o -13 7 1 10673.72 10503.42 428.46 o -11 7 1 2847.59 2808.72 124.03 o -9 7 1 5529.57 5299.97 164.33 o -7 7 1 25073.95 26075.11 666.25 o -5 7 1 6406.59 6595.04 145.39 o -3 7 1 46525.95 48054.31 886.96 o -1 7 1 4951.57 4908.15 120.30 o 1 7 1 19799.77 20034.16 533.81 o 3 7 1 32882.86 34244.14 632.31 o 5 7 1 4796.93 5049.77 125.39 o 7 7 1 31200.00 32716.36 880.61 o 9 7 1 5266.56 5317.32 257.85 o 11 7 1 9708.56 9180.50 604.24 o 13 7 1 3063.59 3063.77 161.77 o 15 7 1 590.19 784.36 298.36 o -14 8 1 2570.01 2374.34 201.64 o -12 8 1 5556.38 5172.27 357.96 o -10 8 1 6356.45 6188.89 293.64 o -8 8 1 724.18 698.64 54.38 o -6 8 1 3490.20 3526.39 125.40 o -4 8 1 60.12 132.50 28.51 o -2 8 1 7465.70 7961.34 172.63 o 0 8 1 6149.01 6476.84 210.85 o 2 8 1 80.00 125.17 36.04 o 4 8 1 12120.90 12476.15 274.81 o 6 8 1 13238.23 14148.00 341.25 o 8 8 1 874.55 680.63 92.63 o 10 8 1 5588.78 5233.97 286.38 o 12 8 1 619.26 429.14 98.29 o 14 8 1 3843.65 3513.74 272.54 o -13 9 1 430.66 326.85 93.79 o -11 9 1 136.11 77.03 56.66 o -9 9 1 1152.66 1121.14 76.79 o -7 9 1 61.62 85.60 43.01 o -5 9 1 824.15 875.25 54.28 o -3 9 1 4829.74 5247.16 136.05 o -1 9 1 8.23 65.07 29.37 o 1 9 1 546.40 567.54 46.82 o 3 9 1 6033.46 6487.80 163.43 o 5 9 1 1219.32 1330.78 89.16 o 7 9 1 2703.26 2728.36 109.13 o 9 9 1 1263.12 1103.99 88.70 o 11 9 1 231.58 131.46 42.82 o 13 9 1 252.49 116.08 96.82 o -12 10 1 362.09 214.46 61.34 o -10 10 1 8.82 -12.58 67.98 o -8 10 1 703.34 614.21 84.97 o -6 10 1 722.02 711.43 67.88 o -4 10 1 56.49 12.12 34.77 o -2 10 1 716.59 682.57 65.04 o 0 10 1 4746.95 4875.62 170.82 o 2 10 1 1076.19 1064.27 61.86 o 4 10 1 2532.11 2401.73 101.93 o 6 10 1 319.84 344.45 49.39 o 8 10 1 0.45 24.45 58.45 o 10 10 1 384.88 347.33 82.66 o 12 10 1 18.31 8.81 92.88 o -11 11 1 997.12 728.72 107.02 o -9 11 1 320.43 213.31 67.99 o -7 11 1 4297.58 4386.48 176.91 o -5 11 1 0.08 0.15 43.85 o -3 11 1 2134.55 2165.65 101.09 o -1 11 1 1772.73 1710.90 84.49 o 1 11 1 2074.13 1975.18 89.88 o 3 11 1 1724.54 1773.36 103.67 o 5 11 1 868.17 900.50 73.95 o 7 11 1 2913.69 2642.08 130.87 o 9 11 1 305.39 319.83 82.46 o 11 11 1 1278.17 1002.57 139.05 o -10 12 1 4287.26 4021.36 282.50 o -8 12 1 1045.63 1049.96 111.23 o -6 12 1 4971.62 5010.77 381.86 o -4 12 1 9963.58 10430.19 306.73 o -2 12 1 669.46 682.79 75.49 o 0 12 1 13875.63 14095.73 444.68 o 2 12 1 302.28 284.79 53.78 o 4 12 1 11514.64 11991.70 377.74 o 6 12 1 683.56 620.15 100.86 o 8 12 1 3745.12 3504.09 245.21 o 10 12 1 2215.81 2167.71 202.49 o -9 13 1 5827.83 5571.60 465.59 o -7 13 1 3442.54 3171.39 421.90 o -5 13 1 442.16 376.25 94.80 o -3 13 1 8562.20 8549.41 416.47 o -1 13 1 234.82 252.13 58.04 o 1 13 1 2150.52 1943.16 113.80 o 3 13 1 5414.39 5034.58 285.10 o 5 13 1 230.15 168.73 97.26 o 7 13 1 6092.92 6210.52 410.54 o -6 14 1 5628.66 5571.63 502.09 o -4 14 1 3949.03 3945.35 268.68 o -2 14 1 3481.60 3220.24 250.81 o 0 14 1 6280.23 6880.44 412.38 o 2 14 1 9.38 58.34 98.71 o 4 14 1 8316.96 7906.38 504.68 o 6 14 1 2836.63 2479.37 247.27 o -18 0 2 51.12 221.26 192.08 o -16 0 2 12083.85 11872.99 1608.43 o -14 0 2 4856.35 4794.04 331.76 o -12 0 2 6483.65 6490.66 326.16 o -10 0 2 48195.30 48025.46 3353.83 o -8 0 2 1305.83 1348.67 119.81 o -6 0 2 51166.27 49132.42 4179.73 o -4 0 2 181778.97 157812.97 6186.68 o -2 0 2 46553.56 46752.68 2652.13 o 6 0 2 11098.73 11560.46 348.52 o 8 0 2 52362.25 52551.58 1437.66 o 10 0 2 17252.68 16083.43 1361.90 o 12 0 2 161.28 132.48 32.58 o 14 0 2 16502.49 17007.02 1630.04 o 16 0 2 78.12 104.06 141.51 o -17 1 2 11099.18 10340.82 1554.50 o -15 1 2 2584.86 2351.99 136.42 o -13 1 2 25380.40 26739.00 1285.17 o -11 1 2 1970.33 1923.60 117.09 o -9 1 2 34478.61 34591.37 803.46 o -7 1 2 24513.58 24907.20 873.03 o -5 1 2 36450.44 36352.27 1874.45 o -3 1 2 44205.96 43093.00 1057.05 o -1 1 2 1714.99 1528.36 42.20 o 1 1 2 126916.48 128448.31 5426.23 o 3 1 2 33622.18 33018.80 1103.19 o 5 1 2 7927.80 7821.05 164.68 o 7 1 2 80039.13 81145.44 2849.96 o 9 1 2 15.01 41.40 14.34 o 11 1 2 22640.30 23970.30 550.34 o 13 1 2 17691.16 17494.39 612.66 o 15 1 2 2801.27 2787.44 194.67 o 17 1 2 7190.13 7486.33 415.38 o -16 2 2 16201.86 15227.00 1151.45 o -14 2 2 1877.67 1735.46 99.19 o -12 2 2 18625.80 19895.84 457.92 o -10 2 2 25578.80 27178.19 578.15 o -8 2 2 4396.82 3998.65 282.93 o -6 2 2 40367.96 39566.83 1225.76 o -4 2 2 2400.03 2589.19 87.27 o -2 2 2 6234.43 5743.68 124.71 o 0 2 2 3250.88 3005.75 68.25 o 2 2 2 21723.71 21581.38 421.21 o 4 2 2 36287.28 36775.94 1018.99 o 6 2 2 47542.86 50577.81 1007.49 o 8 2 2 10090.50 10310.36 208.39 o 10 2 2 29465.03 31249.50 621.98 o 12 2 2 119.27 224.11 52.82 o 14 2 2 13104.16 12965.06 755.29 o 16 2 2 1383.99 1372.79 153.60 o -17 3 2 921.97 886.68 126.91 o -15 3 2 734.17 587.81 58.93 o -13 3 2 6765.63 6948.61 221.90 o -11 3 2 6054.53 6031.88 153.12 o -9 3 2 3410.40 3132.29 184.71 o -7 3 2 18414.87 17904.70 610.33 o -5 3 2 11220.75 11242.68 235.81 o -3 3 2 74940.12 73563.00 1454.46 o -1 3 2 814.26 889.22 27.41 o 1 3 2 44870.63 42283.01 833.57 o 3 3 2 24471.24 24388.39 464.81 o 5 3 2 18594.96 18247.49 541.99 o 7 3 2 24484.58 25592.32 510.59 o 9 3 2 15.83 35.90 33.27 o 11 3 2 13787.71 14581.46 347.21 o 13 3 2 659.22 611.04 63.24 o 15 3 2 274.97 241.83 90.79 o -16 4 2 858.98 626.65 100.70 o -14 4 2 127.12 138.62 47.47 o -12 4 2 23.23 72.12 35.40 o -10 4 2 8086.81 7686.82 400.07 o -8 4 2 1321.26 1367.15 52.27 o -6 4 2 3571.76 3352.20 77.54 o -4 4 2 3295.40 3151.73 75.49 o -2 4 2 23649.76 24367.28 473.05 o 0 4 2 34790.32 35681.63 710.14 o 2 4 2 374.54 384.41 30.40 o 4 4 2 21066.49 20984.22 441.47 o 6 4 2 483.71 481.89 32.97 o 8 4 2 5080.40 4886.89 119.48 o 10 4 2 693.69 500.74 67.36 o 12 4 2 286.00 229.21 48.62 o 14 4 2 719.59 678.18 91.06 o 16 4 2 2.27 -48.98 85.81 o -17 5 2 385.70 263.51 100.92 o -15 5 2 3599.39 3306.05 182.61 o -13 5 2 971.76 844.02 68.56 o -11 5 2 579.08 541.48 36.52 o -9 5 2 571.70 545.35 39.48 o -7 5 2 16915.35 18109.60 342.44 o -5 5 2 9.59 24.33 20.55 o -3 5 2 510.69 477.54 37.21 o -1 5 2 10.31 37.02 22.46 o 1 5 2 2794.54 2478.96 61.55 o 3 5 2 2710.16 2836.79 71.71 o 5 5 2 3637.61 3547.74 94.04 o 7 5 2 866.86 877.05 47.48 o 9 5 2 3044.04 3233.85 102.32 o 11 5 2 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