#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/28/2012853.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_2012853_Fobs loop_ _publ_author_name 'Linden, Anthony' 'Majchrzak, Agnieszka' 'Cavegn, Jovita' 'Mloston, Grzegorz' 'Heimgartner, Heinz' _publ_section_title ; Four bis(1-chloro-2,2,4,4-tetramethyl-3-oxocyclobutan-1-yl)oligosulfanes ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o480 _journal_page_last o484 _journal_volume 58 _journal_year 2002 _space_group_IT_number 92 _symmetry_space_group_name_Hall 'P 4abw 2nw' _symmetry_space_group_name_H-M 'P 41 21 2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.1475 _cell_length_b 7.1475 _cell_length_c 46.3268 _exptl_crystal_F_000 1064.00 _reflns_d_resolution_high 0.7700 _[local]_cod_data_source_file bm1503VIIIsup5.hkl _[local]_cod_data_source_block VIII #BEGIN Tags that were not found in dictionaries: _shelx_title ' AM/85 (HG0214)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 188.42 _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' '-y+1/2, x+1/2, z+1/4' 'y+1/2, -x+1/2, z+3/4' 'y, x, -z' '-y, -x, -z+1/2' '-x+1/2, y+1/2, -z+1/4' 'x+1/2, -y+1/2, -z+3/4' 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 1 1 0 4366.34 4126.07 213.31 o 0 2 0 5759.67 5653.92 103.99 o 1 2 0 4891.24 5021.10 51.67 o 2 2 0 906.09 925.18 21.43 o 1 3 0 64.30 57.50 7.52 o 2 3 0 0.03 21.29 8.51 o 3 3 0 946.43 908.06 34.92 o 0 4 0 3919.35 4293.49 65.15 o 1 4 0 1505.76 1425.70 28.50 o 2 4 0 1275.68 1298.26 30.23 o 3 4 0 1354.20 1297.64 29.76 o 4 4 0 1841.11 2034.17 65.49 o 1 5 0 183.54 161.39 19.28 o 2 5 0 933.81 967.78 31.41 o 3 5 0 1366.67 1411.41 42.56 o 4 5 0 191.01 168.11 31.39 o 5 5 0 3384.16 3531.72 125.81 o 0 6 0 546.30 390.49 37.04 o 1 6 0 0.39 14.17 23.54 o 2 6 0 356.20 303.82 28.98 o 3 6 0 379.21 418.83 36.83 o 4 6 0 1174.53 1244.26 58.27 o 5 6 0 17.10 -41.83 58.91 o 6 6 0 18.45 51.62 210.16 o 1 7 0 3.47 21.45 32.96 o 2 7 0 85.31 60.86 28.01 o 3 7 0 669.01 591.96 55.33 o 4 7 0 283.76 294.59 70.71 o 5 7 0 84.43 272.39 228.47 o 6 7 0 55.91 -20.14 149.42 o 0 8 0 56.38 193.31 73.10 o 1 8 0 41.85 35.57 35.53 o 2 8 0 328.96 384.58 77.94 o 3 8 0 258.19 211.74 66.70 o 4 8 0 121.72 105.40 121.75 o 1 9 0 751.09 710.46 213.39 o 2 9 0 13.62 47.77 115.10 o 0 1 1 622.97 482.09 51.79 o 1 1 1 9419.57 9563.57 265.36 o -1 2 1 8676.28 8973.20 82.23 o 0 2 1 5097.70 4911.51 48.95 o 1 2 1 8651.60 8932.28 87.08 o 2 2 1 457.67 408.90 8.53 o -2 3 1 7165.78 7135.76 85.09 o -1 3 1 6933.22 7492.40 74.89 o 0 3 1 15006.29 15643.04 149.23 o 1 3 1 6933.15 7371.70 69.38 o 2 3 1 7161.79 7166.30 69.45 o 3 3 1 207.09 253.77 16.90 o -3 4 1 1429.13 1324.06 44.73 o -2 4 1 1911.35 1923.78 34.96 o -1 4 1 302.57 310.54 14.80 o 0 4 1 1736.04 1755.59 26.81 o 1 4 1 303.61 333.45 15.47 o 2 4 1 1907.24 1911.41 33.81 o 3 4 1 1420.87 1388.94 30.36 o 4 4 1 261.92 240.29 24.90 o -4 5 1 28.68 24.58 25.82 o -3 5 1 167.88 166.91 25.62 o -2 5 1 734.51 725.49 29.49 o -1 5 1 183.11 162.65 18.80 o 0 5 1 6949.60 7151.09 100.92 o 1 5 1 182.12 186.33 18.06 o 2 5 1 738.73 748.49 28.18 o 3 5 1 168.62 164.20 28.53 o 4 5 1 28.21 32.17 24.88 o 5 5 1 3.23 -9.18 40.11 o -5 6 1 214.42 171.95 57.24 o -4 6 1 1068.12 1065.04 52.46 o -3 6 1 788.12 714.34 42.18 o -2 6 1 817.35 768.35 53.95 o -1 6 1 63.77 61.44 20.64 o 0 6 1 474.24 485.38 25.81 o 1 6 1 62.74 66.51 26.32 o 2 6 1 821.75 830.73 35.55 o 3 6 1 782.15 716.23 44.84 o 4 6 1 1068.65 1127.28 62.17 o 5 6 1 215.40 185.90 59.66 o 6 6 1 497.24 658.03 122.93 o -6 7 1 38.58 -68.92 92.93 o -5 7 1 105.10 -23.10 118.94 o -4 7 1 347.25 307.26 53.79 o -3 7 1 182.10 96.52 48.91 o -2 7 1 615.34 584.87 48.31 o -1 7 1 263.02 286.93 33.96 o 0 7 1 39.04 64.13 39.02 o 1 7 1 264.11 303.53 36.63 o 2 7 1 614.64 606.87 46.86 o 3 7 1 182.35 160.89 44.27 o 4 7 1 348.77 361.81 58.90 o 5 7 1 105.35 10.88 97.27 o 6 7 1 38.82 0.00 39.91 o -4 8 1 76.72 64.43 107.01 o -3 8 1 445.49 409.40 75.40 o -2 8 1 291.07 242.45 64.75 o -1 8 1 59.78 77.70 57.72 o 0 8 1 577.22 559.98 73.61 o 1 8 1 59.50 37.77 53.49 o 2 8 1 290.91 262.18 61.66 o 3 8 1 447.24 340.68 74.78 o 4 8 1 77.25 61.36 113.60 o -2 9 1 199.92 -192.59 219.68 o -1 9 1 201.44 202.16 81.46 o 0 9 1 0.56 -93.75 93.75 o 1 9 1 202.40 148.82 119.86 o 0 1 2 3500.60 2873.25 249.86 o 1 1 2 10125.95 10175.29 317.91 o -1 2 2 3676.45 3741.35 39.24 o 0 2 2 5545.83 5720.93 54.93 o 1 2 2 3665.27 3764.07 36.44 o 2 2 2 9458.53 9658.55 191.10 o -2 3 2 672.09 655.01 19.10 o -1 3 2 187.36 200.13 10.18 o 0 3 2 322.43 374.83 11.10 o 1 3 2 186.46 169.27 8.33 o 2 3 2 674.85 630.05 22.73 o 3 3 2 340.74 241.19 16.56 o -3 4 2 186.09 170.04 18.67 o -2 4 2 707.44 742.25 22.80 o -1 4 2 2574.72 2516.58 42.41 o 0 4 2 303.22 265.49 16.50 o 1 4 2 2559.22 2496.90 33.83 o 2 4 2 711.74 733.97 22.07 o 3 4 2 183.50 156.16 19.09 o 4 4 2 1240.69 1241.27 38.04 o -4 5 2 21.95 25.12 30.86 o -3 5 2 155.75 161.79 25.80 o -2 5 2 929.62 953.37 32.12 o -1 5 2 1870.21 1860.41 35.12 o 0 5 2 529.33 505.77 21.44 o 1 5 2 1870.11 1833.56 39.83 o 2 5 2 928.40 948.45 30.98 o 3 5 2 155.44 164.47 26.54 o 4 5 2 21.58 -27.04 30.47 o 5 5 2 2020.14 2160.70 85.82 o -5 6 2 15.08 -55.88 55.88 o -4 6 2 201.43 133.56 63.37 o -3 6 2 1638.20 1735.16 59.84 o -2 6 2 857.30 895.83 52.13 o -1 6 2 2299.21 2229.90 47.61 o 0 6 2 1668.91 1542.15 38.27 o 1 6 2 2305.40 2356.83 63.96 o 2 6 2 856.79 898.40 35.27 o 3 6 2 1635.97 1709.86 64.18 o 4 6 2 199.54 206.88 50.20 o 5 6 2 15.02 -37.30 52.51 o 6 6 2 90.73 164.20 97.92 o -6 7 2 123.50 63.11 224.07 o -5 7 2 107.51 12.59 88.64 o -4 7 2 5.86 50.91 56.82 o -3 7 2 274.97 318.79 49.38 o -2 7 2 681.01 750.63 54.89 o -1 7 2 154.97 186.94 35.09 o 0 7 2 159.71 116.31 38.68 o 1 7 2 153.92 114.00 27.14 o 2 7 2 679.92 720.96 49.13 o 3 7 2 274.07 309.81 48.98 o 4 7 2 5.95 15.30 57.37 o 5 7 2 107.10 -41.72 94.35 o 6 7 2 124.33 -66.90 392.13 o -4 8 2 12.80 191.96 104.86 o -3 8 2 181.08 211.34 65.98 o -2 8 2 526.34 558.86 77.90 o -1 8 2 51.82 73.20 56.90 o 0 8 2 21.15 25.56 54.59 o 1 8 2 51.95 34.01 66.11 o 2 8 2 527.84 485.95 61.06 o 3 8 2 180.24 241.64 65.55 o 4 8 2 12.32 -43.03 128.91 o -2 9 2 319.96 437.28 157.92 o -1 9 2 248.47 366.54 96.59 o 0 9 2 218.79 327.50 78.83 o 1 9 2 248.12 169.29 75.61 o 2 9 2 319.70 266.88 207.23 o 0 1 3 27.01 32.28 4.52 o 1 1 3 549.48 541.19 18.36 o -1 2 3 4558.70 4840.99 45.90 o 0 2 3 9048.35 9802.35 94.21 o 1 2 3 4555.86 4763.22 48.01 o 2 2 3 1180.84 1269.23 30.78 o -2 3 3 1370.44 1360.17 22.39 o -1 3 3 303.14 310.45 12.35 o 0 3 3 699.98 729.50 15.29 o 1 3 3 296.67 310.24 10.30 o 2 3 3 1366.68 1365.74 21.50 o 3 3 3 1130.70 1131.34 26.83 o -3 4 3 329.61 304.51 22.82 o -2 4 3 1659.52 1604.91 30.29 o -1 4 3 692.84 692.60 22.12 o 0 4 3 186.96 131.40 11.19 o 1 4 3 696.39 653.26 17.98 o 2 4 3 1662.29 1627.16 30.03 o 3 4 3 327.96 375.19 27.13 o 4 4 3 773.95 789.09 34.10 o -4 5 3 225.37 174.09 34.42 o -3 5 3 2174.66 2179.60 47.61 o -2 5 3 108.26 137.39 22.87 o -1 5 3 728.96 718.89 24.86 o 0 5 3 2468.42 2500.10 40.39 o 1 5 3 728.47 741.18 23.04 o 2 5 3 108.63 84.11 20.59 o 3 5 3 2174.93 2172.51 47.67 o 4 5 3 225.67 158.59 33.06 o 5 5 3 104.57 148.93 42.43 o -5 6 3 758.96 717.44 67.55 o -4 6 3 1004.16 1221.13 60.02 o -3 6 3 248.83 244.63 34.36 o -2 6 3 1566.59 1595.29 50.98 o -1 6 3 146.89 105.98 24.69 o 0 6 3 262.10 264.56 24.25 o 1 6 3 146.12 98.58 25.77 o 2 6 3 1566.50 1705.33 64.63 o 3 6 3 249.63 211.79 36.29 o 4 6 3 1006.25 1206.55 107.88 o 5 6 3 759.06 724.22 72.57 o 6 6 3 269.37 289.44 92.25 o -6 7 3 68.25 341.23 270.21 o -5 7 3 203.11 118.86 90.95 o -4 7 3 106.05 85.82 53.34 o -3 7 3 271.28 309.83 60.06 o -2 7 3 655.19 709.76 48.09 o -1 7 3 0.84 -11.66 32.14 o 0 7 3 48.20 78.58 38.09 o 1 7 3 0.86 25.27 35.41 o 2 7 3 654.20 620.85 46.37 o 3 7 3 272.58 263.09 47.40 o 4 7 3 105.78 131.96 60.65 o 5 7 3 202.36 15.06 79.97 o 6 7 3 68.12 404.39 168.80 o -4 8 3 356.26 426.73 127.28 o -3 8 3 170.07 178.83 82.15 o -2 8 3 34.31 88.07 67.57 o -1 8 3 766.29 751.91 65.69 o 0 8 3 8.62 9.26 56.58 o 1 8 3 762.10 788.99 63.04 o 2 8 3 33.57 82.83 56.48 o 3 8 3 170.69 199.87 77.54 o 4 8 3 356.09 124.66 165.62 o -2 9 3 159.88 168.58 121.36 o -1 9 3 24.03 93.46 90.14 o 0 9 3 926.50 1151.27 116.58 o 1 9 3 24.01 -12.27 100.38 o 2 9 3 160.12 -114.23 232.49 o 0 1 4 35502.07 32041.50 1582.76 o 1 1 4 3271.04 3036.32 80.12 o -1 2 4 3251.81 3220.83 38.54 o 0 2 4 3771.38 3669.59 40.18 o 1 2 4 3240.75 3278.34 34.60 o 2 2 4 11555.73 11424.29 99.85 o -2 3 4 249.00 262.60 11.33 o -1 3 4 852.01 887.28 16.32 o 0 3 4 22169.25 23266.95 212.72 o 1 3 4 848.39 857.57 15.25 o 2 3 4 250.43 277.59 12.62 o 3 3 4 844.06 821.83 21.92 o -3 4 4 2429.88 2502.75 46.04 o -2 4 4 1874.26 1889.88 31.88 o -1 4 4 423.29 394.49 18.04 o 0 4 4 14.96 15.89 9.93 o 1 4 4 423.01 380.97 14.11 o 2 4 4 1874.29 1874.42 32.11 o 3 4 4 2435.73 2618.28 47.16 o 4 4 4 737.65 757.90 40.41 o -4 5 4 1100.01 1089.30 58.47 o -3 5 4 686.94 702.30 38.09 o -2 5 4 1682.48 1717.60 38.53 o -1 5 4 9.08 15.07 18.26 o 0 5 4 56.99 59.98 15.68 o 1 5 4 8.76 44.34 17.40 o 2 5 4 1684.32 1763.15 46.01 o 3 5 4 684.18 679.78 33.93 o 4 5 4 1099.47 1172.97 46.92 o 5 5 4 84.50 95.85 46.47 o -5 6 4 450.10 401.65 63.71 o -4 6 4 161.22 210.16 47.61 o -3 6 4 874.49 897.20 47.46 o -2 6 4 215.03 179.80 31.14 o -1 6 4 839.95 852.70 34.81 o 0 6 4 111.53 77.29 21.00 o 1 6 4 836.56 786.56 35.87 o 2 6 4 214.60 210.84 29.12 o 3 6 4 868.70 882.46 46.22 o 4 6 4 161.35 130.27 54.85 o 5 6 4 452.07 387.53 58.51 o 6 6 4 4.20 -33.73 111.64 o -6 7 4 173.92 182.98 179.61 o -5 7 4 0.18 44.91 99.23 o -4 7 4 232.53 234.15 57.03 o -3 7 4 0.03 20.76 46.24 o -2 7 4 361.98 355.51 42.30 o -1 7 4 83.74 71.12 26.89 o 0 7 4 106.12 60.54 38.92 o 1 7 4 83.87 115.14 35.24 o 2 7 4 363.30 274.17 49.61 o 3 7 4 0.04 -16.33 46.27 o 4 7 4 232.02 172.51 64.23 o 5 7 4 0.16 -229.93 238.72 o 6 7 4 173.77 117.63 175.83 o -4 8 4 272.87 237.18 109.70 o -3 8 4 68.60 89.50 78.14 o -2 8 4 499.20 474.52 72.80 o -1 8 4 69.02 78.03 50.64 o 0 8 4 36.05 6.28 36.18 o 1 8 4 69.10 88.35 54.37 o 2 8 4 497.51 460.71 64.29 o 3 8 4 68.65 137.60 72.85 o 4 8 4 272.55 269.03 171.19 o -2 9 4 282.45 11.83 166.04 o -1 9 4 271.38 222.72 96.10 o 0 9 4 373.97 173.21 120.65 o 1 9 4 268.71 282.48 123.36 o 2 9 4 281.95 296.93 260.32 o 0 1 5 29487.75 30195.69 524.60 o 1 1 5 452.64 392.28 18.72 o -1 2 5 298.37 295.28 8.09 o 0 2 5 32232.54 33109.25 338.88 o 1 2 5 300.66 307.81 9.18 o 2 2 5 21759.89 22856.02 210.79 o -2 3 5 1325.95 1252.52 22.86 o -1 3 5 4693.01 4458.77 42.87 o 0 3 5 4.31 53.04 8.88 o 1 3 5 4704.93 4471.45 46.34 o 2 3 5 1327.18 1278.49 31.95 o 3 3 5 4405.24 4269.59 53.75 o -3 4 5 1257.68 1321.20 38.92 o -2 4 5 3217.59 3329.28 52.82 o -1 4 5 190.23 223.75 13.02 o 0 4 5 1170.20 1198.15 21.97 o 1 4 5 190.40 210.13 14.56 o 2 4 5 3221.18 3249.90 53.00 o 3 4 5 1262.63 1297.23 33.47 o 4 4 5 1543.04 1555.08 42.94 o -4 5 5 49.27 98.86 36.95 o -3 5 5 631.59 598.29 32.59 o -2 5 5 496.28 491.54 25.88 o -1 5 5 391.06 384.17 20.98 o 0 5 5 2183.68 2170.69 36.59 o 1 5 5 390.11 411.56 22.85 o 2 5 5 495.39 512.88 25.79 o 3 5 5 630.48 645.55 33.83 o 4 5 5 49.51 35.67 32.82 o 5 5 5 60.88 57.95 42.56 o -5 6 5 88.51 16.54 56.84 o -4 6 5 173.04 161.54 45.09 o -3 6 5 748.17 776.91 44.82 o -2 6 5 616.21 597.18 31.74 o -1 6 5 15.31 49.98 25.52 o 0 6 5 614.99 589.49 29.09 o 1 6 5 15.62 4.59 26.81 o 2 6 5 619.65 660.66 33.79 o 3 6 5 749.49 810.63 44.14 o 4 6 5 172.56 187.49 48.46 o 5 6 5 87.52 55.93 56.34 o 6 6 5 175.90 85.64 110.20 o -6 7 5 99.27 7.76 201.19 o -5 7 5 159.93 99.88 84.68 o -4 7 5 53.71 68.21 55.41 o -3 7 5 218.32 199.99 44.20 o -2 7 5 755.53 709.31 51.78 o -1 7 5 815.70 801.49 46.67 o 0 7 5 257.74 208.79 40.71 o 1 7 5 814.93 885.52 50.06 o 2 7 5 757.56 791.53 61.86 o 3 7 5 218.93 166.49 48.29 o 4 7 5 53.88 -56.89 61.36 o 5 7 5 160.39 91.11 96.01 o 6 7 5 98.88 130.88 143.93 o -4 8 5 136.61 242.00 90.76 o -3 8 5 232.07 235.58 70.16 o -2 8 5 255.67 169.56 58.10 o -1 8 5 126.64 189.87 54.02 o 0 8 5 254.34 293.13 56.41 o 1 8 5 127.28 100.41 52.27 o 2 8 5 255.85 261.88 70.56 o 3 8 5 231.51 191.62 104.42 o 4 8 5 137.28 117.16 92.57 o -2 9 5 75.40 216.35 103.74 o -1 9 5 349.43 327.71 113.64 o 0 9 5 57.82 42.95 82.06 o 1 9 5 348.90 358.00 110.17 o 2 9 5 74.53 86.77 280.09 o 0 1 6 3624.17 3724.69 43.42 o 1 1 6 2170.90 2107.95 32.08 o -1 2 6 1475.00 1549.65 20.34 o 0 2 6 4092.28 4104.94 41.05 o 1 2 6 1478.09 1615.06 22.02 o 2 2 6 780.11 806.74 19.20 o -2 3 6 1207.30 1226.77 22.15 o -1 3 6 987.51 1057.76 18.52 o 0 3 6 89.68 92.36 8.66 o 1 3 6 977.32 1037.33 18.10 o 2 3 6 1206.85 1192.45 21.88 o 3 3 6 4545.60 4667.83 56.52 o -3 4 6 1229.38 1297.76 35.22 o -2 4 6 33.01 44.45 14.49 o -1 4 6 11333.71 11420.10 117.40 o 0 4 6 1116.56 1074.17 21.29 o 1 4 6 11332.50 11614.03 125.71 o 2 4 6 33.71 38.56 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