#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:20:30 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181160 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/39/2223959.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_2223959_Fobs loop_ _publ_author_name 'Brito, Iv\'an' 'C\'ardenas, Alejandro' 'Albanez, Joselyn' 'Bolte, Michael' 'L\'opez-Rodr\'iguez, Mat\'ias' _publ_section_title ; Dimethyl 2,2'-[butane-1,4-diylbis(sulfanediyl)]dibenzoate ; _journal_coeditor_code OM2290 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2828 _journal_page_last o2829 _journal_volume 65 _journal_year 2009 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.4027 _cell_length_b 14.2976 _cell_length_c 17.7396 _exptl_crystal_F_000 824.00 _reflns_d_resolution_high 0.8222 _cod_data_source_file om2290Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ib1 in P 21 21 21' _shelx_refln_list_code 4 _shelx_f_calc_maximum 211.77 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' '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 4 0 0 17854.88 16921.87 300.64 o 6 0 0 1894.20 2016.15 114.61 o 8 0 0 393.36 434.24 93.61 o 2 1 0 33818.57 30245.18 4694.92 o 3 1 0 191.56 143.89 77.02 o 4 1 0 4601.88 4458.27 158.34 o 5 1 0 241.56 223.09 72.44 o 6 1 0 4403.39 4630.54 105.71 o 7 1 0 97.95 133.41 54.36 o 8 1 0 1441.25 1352.82 79.61 o 1 2 0 119.86 89.55 63.29 o 2 2 0 17829.95 17707.28 414.45 o 3 2 0 274.23 256.74 55.85 o 4 2 0 1674.65 1702.14 107.76 o 5 2 0 61.53 42.02 67.97 o 6 2 0 404.27 438.06 86.70 o 7 2 0 24.26 15.90 50.87 o 8 2 0 5.39 -15.31 55.91 o 1 3 0 34.02 27.91 47.05 o 2 3 0 16.46 16.98 55.68 o 3 3 0 283.65 281.34 55.30 o 4 3 0 1278.52 1247.08 65.93 o 5 3 0 83.85 96.10 74.18 o 6 3 0 445.62 473.54 83.87 o 7 3 0 218.02 258.25 77.92 o 8 3 0 279.68 294.45 62.27 o 1 4 0 13.51 24.90 46.52 o 2 4 0 2266.69 2314.39 88.76 o 3 4 0 63.66 52.08 35.00 o 4 4 0 314.26 316.74 48.46 o 5 4 0 20.69 22.08 72.10 o 6 4 0 150.19 111.31 77.60 o 7 4 0 76.15 21.33 77.04 o 8 4 0 5.07 61.64 58.04 o 1 5 0 7.81 34.90 74.69 o 2 5 0 636.73 673.08 50.76 o 3 5 0 67.94 56.36 46.53 o 4 5 0 184.18 223.33 46.63 o 5 5 0 211.03 231.77 54.88 o 6 5 0 149.82 117.95 73.98 o 7 5 0 354.56 366.89 86.65 o 8 5 0 79.43 96.30 87.94 o 1 6 0 200.59 175.10 76.78 o 2 6 0 660.64 803.62 58.53 o 3 6 0 1710.59 1638.07 66.40 o 4 6 0 40.31 110.94 46.30 o 5 6 0 385.29 411.40 57.32 o 6 6 0 121.89 183.97 75.53 o 7 6 0 22.29 33.15 81.37 o 8 6 0 4.87 46.00 83.76 o 1 7 0 1044.61 1124.28 75.12 o 2 7 0 399.12 479.85 60.99 o 3 7 0 536.98 585.44 53.01 o 4 7 0 8.05 -1.37 43.77 o 5 7 0 388.65 502.98 58.56 o 6 7 0 19.02 32.85 51.26 o 7 7 0 33.47 72.62 79.78 o 8 7 0 8.41 17.27 85.43 o 0 8 0 258.47 116.07 49.48 o 1 8 0 133.66 153.66 50.30 o 2 8 0 1027.16 805.06 79.88 o 3 8 0 915.75 847.56 86.39 o 4 8 0 24.99 34.05 47.64 o 5 8 0 67.15 83.84 50.99 o 6 8 0 14.59 39.41 54.32 o 7 8 0 73.73 76.32 79.15 o 1 9 0 0.05 14.52 66.21 o 2 9 0 515.34 417.84 75.65 o 3 9 0 1.80 61.75 68.24 o 4 9 0 1080.45 1020.75 72.97 o 5 9 0 23.03 31.02 49.79 o 6 9 0 180.30 157.80 56.96 o 7 9 0 78.40 73.97 61.98 o 0 10 0 5221.47 5263.29 119.70 o 1 10 0 155.87 164.72 52.81 o 2 10 0 2101.38 1910.06 97.42 o 3 10 0 654.70 658.79 77.24 o 4 10 0 627.68 567.57 63.70 o 5 10 0 157.64 210.64 79.43 o 6 10 0 87.49 62.83 73.94 o 7 10 0 6.19 17.95 54.84 o 1 11 0 63.55 69.20 51.45 o 2 11 0 421.96 412.43 75.51 o 3 11 0 13.79 -27.22 67.88 o 4 11 0 1107.25 1093.78 93.55 o 5 11 0 194.79 163.96 82.70 o 6 11 0 352.39 319.72 86.53 o 0 12 0 3454.66 3267.73 94.33 o 1 12 0 10.13 51.55 39.40 o 2 12 0 2027.59 1950.74 95.51 o 3 12 0 87.47 105.09 73.86 o 4 12 0 975.15 1004.61 90.20 o 5 12 0 7.29 -0.08 56.46 o 6 12 0 52.21 80.06 78.91 o 1 13 0 13.47 28.80 33.02 o 2 13 0 407.85 355.81 73.92 o 3 13 0 3.15 26.90 70.39 o 4 13 0 553.64 611.76 98.24 o 5 13 0 59.52 37.52 81.57 o 0 14 0 1272.81 1312.97 70.58 o 1 14 0 30.20 32.41 36.59 o 2 14 0 1119.80 1144.64 52.91 o 3 14 0 14.76 69.87 86.98 o 4 14 0 109.92 72.26 88.30 o 5 14 0 113.11 79.71 64.70 o 1 15 0 8.67 32.62 45.23 o 2 15 0 107.49 118.62 48.63 o 3 15 0 1.86 32.14 45.52 o 4 15 0 200.65 169.05 90.10 o 0 16 0 77.67 136.01 77.56 o 1 16 0 54.59 71.11 56.64 o 2 16 0 225.87 192.09 51.36 o 3 16 0 26.51 30.97 51.97 o 1 17 0 28.64 62.85 48.13 o 3 0 1 87.95 40.35 72.31 o 4 0 1 2725.69 2732.34 90.12 o 5 0 1 1284.05 1289.47 65.44 o 6 0 1 178.38 215.88 48.88 o 7 0 1 329.45 333.91 56.52 o 8 0 1 501.36 535.77 64.79 o -8 1 1 202.56 175.46 61.10 o -7 1 1 276.65 329.87 56.51 o -6 1 1 989.84 1074.21 70.24 o -5 1 1 1717.13 1662.02 104.07 o -4 1 1 2205.27 2241.36 124.97 o -3 1 1 5475.64 5239.72 204.02 o -2 1 1 24220.71 23970.55 1729.35 o -1 1 1 1145.03 1140.09 131.48 o 1 1 1 1153.80 987.09 171.85 o 2 1 1 24187.89 23082.31 404.78 o 3 1 1 5483.98 5479.51 174.85 o 4 1 1 2199.08 2274.91 118.90 o 5 1 1 1721.23 1806.97 102.26 o 6 1 1 984.88 1048.25 67.72 o 7 1 1 278.71 284.18 56.25 o 8 1 1 201.48 205.03 59.79 o -8 2 1 144.89 141.36 49.26 o -7 2 1 3.38 5.38 42.29 o -6 2 1 205.44 209.30 83.77 o -5 2 1 204.58 232.63 75.26 o -4 2 1 434.60 423.86 81.02 o -3 2 1 675.80 622.02 67.35 o -2 2 1 1453.37 1348.42 88.54 o -1 2 1 948.56 786.18 77.13 o 1 2 1 961.44 853.04 85.31 o 2 2 1 1455.51 1327.76 83.15 o 3 2 1 686.95 628.97 57.31 o 4 2 1 437.22 406.74 76.36 o 5 2 1 206.97 202.10 71.88 o 6 2 1 204.70 201.42 79.99 o 7 2 1 3.46 36.89 52.49 o 8 2 1 144.23 126.38 58.64 o -8 3 1 251.25 266.33 65.76 o -7 3 1 276.49 280.98 82.54 o -6 3 1 463.47 542.02 91.04 o -5 3 1 234.96 308.33 77.21 o -4 3 1 1610.81 1736.90 131.55 o -3 3 1 3838.43 3720.39 102.36 o -2 3 1 542.85 506.11 67.18 o -1 3 1 11092.44 10828.16 231.86 o 0 3 1 17001.17 15292.16 326.45 o 1 3 1 11075.32 9958.82 541.56 o 2 3 1 538.67 521.86 67.52 o 3 3 1 3821.42 3586.86 142.02 o 4 3 1 1597.64 1699.54 101.04 o 5 3 1 229.34 340.25 75.06 o 6 3 1 463.68 449.79 85.15 o 7 3 1 272.81 315.45 80.71 o 8 3 1 250.11 265.70 60.47 o -8 4 1 99.40 91.19 58.43 o -7 4 1 190.27 128.94 80.15 o -6 4 1 92.03 104.58 79.19 o -5 4 1 1109.81 1140.29 96.13 o -4 4 1 242.11 213.59 50.20 o -3 4 1 1435.31 1371.23 71.67 o -2 4 1 650.72 633.96 57.85 o -1 4 1 1420.38 1283.03 110.11 o 0 4 1 1126.45 1104.94 92.27 o 1 4 1 1423.44 1314.92 99.89 o 2 4 1 666.29 600.18 55.20 o 3 4 1 1443.88 1323.14 65.83 o 4 4 1 243.77 222.85 51.53 o 5 4 1 1114.75 1219.46 94.81 o 6 4 1 91.59 86.39 77.00 o 7 4 1 192.47 133.52 79.20 o 8 4 1 99.09 106.34 58.49 o -8 5 1 30.39 6.05 86.19 o -7 5 1 197.31 199.14 82.98 o -6 5 1 182.60 226.28 82.34 o -5 5 1 314.60 365.52 57.75 o -4 5 1 828.47 818.52 72.85 o -3 5 1 174.85 166.70 48.43 o -2 5 1 770.70 854.04 75.29 o -1 5 1 81.16 48.23 54.52 o 0 5 1 48.56 48.31 82.29 o 1 5 1 79.74 110.18 41.63 o 2 5 1 757.76 799.66 54.55 o 3 5 1 175.65 197.34 49.12 o 4 5 1 814.27 826.93 67.99 o 5 5 1 312.89 336.37 57.05 o 6 5 1 181.24 148.36 74.70 o 7 5 1 197.18 240.73 84.53 o 8 5 1 29.59 48.62 80.50 o -8 6 1 13.59 1.19 88.02 o -7 6 1 45.29 39.19 78.83 o -6 6 1 144.89 134.21 52.74 o -5 6 1 80.30 58.51 48.15 o -4 6 1 147.82 194.09 49.07 o -3 6 1 1597.39 1560.50 62.55 o -2 6 1 434.55 449.13 80.99 o -1 6 1 1132.93 1096.15 74.52 o 0 6 1 140.68 66.59 56.68 o 1 6 1 1144.13 1176.37 71.99 o 2 6 1 420.49 362.79 53.52 o 3 6 1 1597.98 1505.40 71.29 o 4 6 1 151.44 180.17 48.59 o 5 6 1 77.51 94.90 53.86 o 6 6 1 144.04 131.68 73.02 o 7 6 1 44.60 77.63 80.46 o 8 6 1 13.19 24.35 81.49 o -8 7 1 42.17 24.39 87.02 o -7 7 1 96.34 88.54 101.31 o -6 7 1 7.74 39.25 50.12 o -5 7 1 39.15 80.02 49.18 o -4 7 1 217.29 250.08 49.81 o -3 7 1 1642.72 1620.71 93.77 o -2 7 1 144.28 208.82 53.93 o -1 7 1 1055.20 1233.43 79.95 o 0 7 1 520.91 490.01 84.14 o 1 7 1 1060.46 1116.13 88.87 o 2 7 1 138.28 223.34 48.96 o 3 7 1 1647.32 1566.26 60.94 o 4 7 1 208.28 238.85 49.61 o 5 7 1 39.95 58.76 49.00 o 6 7 1 8.98 3.21 49.01 o 7 7 1 95.38 90.93 80.90 o 8 7 1 43.49 43.77 86.94 o -7 8 1 35.22 63.94 79.66 o -6 8 1 67.25 91.79 53.65 o -5 8 1 144.48 136.80 52.96 o -4 8 1 28.01 56.99 60.90 o -3 8 1 594.22 640.37 79.79 o -2 8 1 48.77 40.83 48.07 o -1 8 1 777.23 727.76 79.66 o 0 8 1 79.73 34.78 68.29 o 1 8 1 775.60 803.15 65.08 o 2 8 1 44.92 7.04 65.06 o 3 8 1 596.91 600.91 56.13 o 4 8 1 29.11 49.88 41.82 o 5 8 1 141.67 149.73 52.69 o 6 8 1 66.47 100.85 53.03 o 7 8 1 34.88 50.22 80.58 o -7 9 1 58.62 90.96 77.32 o -6 9 1 523.25 521.80 68.85 o -5 9 1 72.72 105.96 64.71 o -4 9 1 506.31 459.08 60.59 o -3 9 1 68.38 39.16 68.48 o -2 9 1 330.28 302.08 53.54 o -1 9 1 559.93 555.92 75.49 o 0 9 1 991.40 943.29 81.11 o 1 9 1 559.95 508.90 58.65 o 2 9 1 334.44 291.89 72.68 o 3 9 1 69.19 78.67 50.78 o 4 9 1 510.20 515.81 53.62 o 5 9 1 73.47 78.56 51.13 o 6 9 1 524.96 549.78 61.48 o 7 9 1 59.00 49.71 45.49 o -7 10 1 124.43 110.34 72.38 o -6 10 1 61.80 30.16 65.02 o -5 10 1 214.97 239.26 57.07 o -4 10 1 163.32 196.12 56.27 o -3 10 1 603.38 518.65 63.10 o -2 10 1 227.46 259.33 75.14 o -1 10 1 372.78 318.09 73.20 o 0 10 1 19.35 33.86 46.78 o 1 10 1 368.36 374.17 45.00 o 2 10 1 226.91 239.83 75.58 o 3 10 1 596.14 518.17 60.32 o 4 10 1 163.99 199.46 56.59 o 5 10 1 215.75 166.31 44.23 o 6 10 1 62.37 50.66 57.89 o 7 10 1 123.98 108.68 56.85 o -6 11 1 732.74 769.20 98.61 o -5 11 1 191.40 219.08 57.51 o -4 11 1 90.58 118.15 72.34 o -3 11 1 492.62 458.91 57.16 o -2 11 1 661.01 619.61 79.87 o -1 11 1 289.27 249.16 50.58 o 0 11 1 106.84 40.74 45.61 o 1 11 1 288.13 238.19 41.88 o 2 11 1 663.09 643.74 80.39 o 3 11 1 492.58 428.10 74.84 o 4 11 1 89.32 84.24 73.02 o 5 11 1 192.36 268.78 78.32 o 6 11 1 730.80 614.53 91.21 o -6 12 1 61.53 89.33 83.88 o -5 12 1 160.66 115.13 82.57 o -4 12 1 8.49 75.72 73.97 o -3 12 1 546.02 562.10 75.56 o -2 12 1 35.74 103.30 69.64 o -1 12 1 247.50 247.99 61.58 o 0 12 1 47.06 50.80 33.48 o 1 12 1 246.85 223.98 38.46 o 2 12 1 36.36 75.96 47.83 o 3 12 1 546.14 534.99 64.85 o 4 12 1 8.68 29.64 76.60 o 5 12 1 160.98 163.04 91.05 o 6 12 1 61.42 54.44 84.44 o -5 13 1 99.54 98.49 85.16 o -4 13 1 538.93 544.40 96.61 o -3 13 1 16.63 2.31 72.82 o -2 13 1 286.41 285.13 74.43 o -1 13 1 337.65 299.84 49.82 o 0 13 1 389.98 311.92 47.77 o 1 13 1 335.84 272.02 40.25 o 2 13 1 283.36 301.04 44.21 o 3 13 1 16.17 23.68 53.00 o 4 13 1 534.73 447.78 71.65 o 5 13 1 98.64 131.60 87.58 o -5 14 1 112.25 112.54 92.92 o -4 14 1 26.82 -4.74 57.14 o -3 14 1 436.06 500.73 84.38 o -2 14 1 47.49 90.65 57.50 o -1 14 1 96.33 120.16 52.53 o 0 14 1 7.78 17.81 51.79 o 1 14 1 99.60 97.34 53.39 o 2 14 1 46.97 79.67 53.05 o 3 14 1 437.03 401.48 53.77 o 4 14 1 27.50 36.65 84.16 o 5 14 1 113.57 97.53 92.12 o -4 15 1 327.21 340.40 69.69 o -3 15 1 86.92 99.00 86.39 o -2 15 1 98.29 96.83 55.64 o -1 15 1 203.59 197.31 54.25 o 0 15 1 99.34 101.79 43.43 o 1 15 1 202.27 155.96 46.60 o 2 15 1 96.49 105.73 55.05 o 3 15 1 85.49 113.92 47.69 o 4 15 1 323.35 307.80 54.49 o -3 16 1 179.32 186.54 46.31 o -2 16 1 382.63 435.26 53.82 o -1 16 1 431.90 460.68 58.06 o 0 16 1 696.39 700.42 54.04 o 1 16 1 432.36 424.09 49.61 o 2 16 1 384.22 423.72 64.58 o 3 16 1 182.04 177.32 63.56 o -1 17 1 217.28 251.21 55.44 o 0 17 1 128.07 180.47 45.87 o 1 17 1 216.57 238.25 50.10 o 1 0 2 11465.20 11030.97 309.71 o 2 0 2 44847.64 47574.82 619.25 o 3 0 2 164.06 188.74 74.35 o 4 0 2 60.18 188.59 113.65 o 5 0 2 28.99 24.25 46.93 o 6 0 2 2.26 -1.34 43.97 o 7 0 2 140.24 148.23 58.87 o 8 0 2 239.25 300.76 61.79 o -8 1 2 124.31 107.34 58.44 o -7 1 2 123.60 99.08 53.19 o -6 1 2 301.51 326.03 58.87 o -5 1 2 1.50 -11.00 47.62 o -4 1 2 4907.10 4662.64 181.94 o -3 1 2 2453.46 2138.40 151.70 o -2 1 2 3150.58 3075.27 206.27 o -1 1 2 3128.26 2883.28 165.83 o 1 1 2 3109.78 2773.20 165.06 o 2 1 2 3133.18 3123.74 157.52 o 3 1 2 2449.45 2541.89 125.44 o 4 1 2 4895.72 4778.01 145.73 o 5 1 2 2.05 24.03 65.22 o 6 1 2 298.55 311.50 50.25 o 7 1 2 121.86 114.64 53.72 o 8 1 2 123.09 67.40 56.98 o -8 2 2 184.55 202.96 59.20 o -7 2 2 28.47 58.15 57.37 o -6 2 2 600.77 662.60 57.09 o -5 2 2 446.11 420.99 95.27 o -4 2 2 376.33 390.10 100.28 o -3 2 2 377.41 299.07 60.91 o -2 2 2 81.16 93.33 63.46 o -1 2 2 1622.17 1477.47 87.57 o 0 2 2 131.70 102.93 62.99 o 1 2 2 1631.97 1357.55 124.38 o 2 2 2 82.27 57.34 62.98 o 3 2 2 378.15 326.73 78.72 o 4 2 2 373.55 345.39 73.37 o 5 2 2 442.54 558.85 76.71 o 6 2 2 598.71 633.26 86.87 o 7 2 2 28.80 47.83 51.62 o 8 2 2 182.45 204.72 47.03 o -8 3 2 242.46 255.75 64.87 o -7 3 2 57.58 96.42 55.97 o -6 3 2 89.39 79.47 74.37 o -5 3 2 238.80 213.77 90.59 o -4 3 2 10.93 12.01 35.74 o -3 3 2 616.17 581.83 55.90 o -2 3 2 775.54 680.94 72.22 o -1 3 2 477.12 407.67 63.44 o 0 3 2 9.35 15.54 47.75 o 1 3 2 485.27 465.51 77.65 o 2 3 2 776.39 664.89 61.97 o 3 3 2 627.37 597.66 65.31 o 4 3 2 12.25 14.17 45.72 o 5 3 2 235.74 226.35 72.60 o 6 3 2 89.61 116.40 77.84 o 7 3 2 56.03 65.38 53.56 o 8 3 2 243.36 250.33 62.16 o -8 4 2 39.42 59.94 52.82 o -7 4 2 36.39 56.27 76.08 o -6 4 2 411.16 463.53 86.50 o -5 4 2 515.21 544.31 99.65 o -4 4 2 128.30 163.63 49.09 o -3 4 2 485.87 476.21 56.69 o -2 4 2 1139.33 1130.65 77.63 o -1 4 2 415.09 371.04 70.65 o 0 4 2 13.04 12.37 47.35 o 1 4 2 404.87 380.72 57.85 o 2 4 2 1144.84 1008.95 62.89 o 3 4 2 478.69 427.52 59.40 o 4 4 2 130.43 158.99 52.86 o 5 4 2 514.04 480.73 63.62 o 6 4 2 409.13 377.19 61.58 o 7 4 2 34.63 9.03 77.59 o 8 4 2 39.24 69.79 79.30 o -8 5 2 178.38 160.85 91.01 o -7 5 2 27.85 38.44 90.56 o -6 5 2 239.65 320.02 99.18 o -5 5 2 106.07 112.73 42.36 o -4 5 2 77.05 81.94 47.03 o -3 5 2 949.31 897.54 60.97 o -2 5 2 68.00 79.38 54.65 o -1 5 2 5131.87 5099.29 136.36 o 0 5 2 99.70 134.16 84.17 o 1 5 2 5114.96 4998.34 125.30 o 2 5 2 68.83 78.67 40.15 o 3 5 2 946.75 944.84 62.09 o 4 5 2 74.57 77.80 37.54 o 5 5 2 106.96 104.15 43.95 o 6 5 2 237.99 326.55 78.48 o 7 5 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