#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:00:44 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180941 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/21/2202145.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_2202145_Fobs loop_ _publ_author_name 'Mills, Allison M.' 'Chalbot, Marie-C\'ecile' 'Bouwman, Elisabeth' 'Spek, Anthony L.' _publ_section_title ; Bis[(3,5-dimethylpyrazol-1-yl)ethyl] disulfide ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o258 _journal_page_last o260 _journal_volume 59 _journal_year 2003 _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 113.137 _cell_angle_gamma 90.000 _cell_length_a 28.5692 _cell_length_b 4.6529 _cell_length_c 26.4989 _exptl_crystal_F_000 1328.00 _reflns_d_resolution_high 0.7687 _cod_data_source_file om6128Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title OM6128 _shelx_refln_list_code 4 _shelx_f_calc_maximum 325.21 _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 2 0 0 347.20 257.58 33.66 o 4 0 0 2718.14 2333.85 75.57 o 6 0 0 37.07 46.45 4.55 o 8 0 0 16425.19 15150.52 879.32 o 10 0 0 508.87 493.51 27.91 o 12 0 0 2333.11 2375.83 151.95 o 14 0 0 323.69 313.98 48.40 o 16 0 0 3225.20 3808.00 247.68 o 18 0 0 965.89 860.64 38.29 o 20 0 0 430.07 457.03 37.57 o 22 0 0 51.50 61.02 20.75 o 24 0 0 19352.62 19634.94 1112.01 o 26 0 0 2194.97 2288.10 106.90 o 28 0 0 57.34 69.04 31.03 o 30 0 0 98.35 68.71 36.84 o 32 0 0 4804.49 5495.90 233.96 o 34 0 0 79.96 52.28 83.54 o 1 1 0 388.58 304.66 9.49 o 3 1 0 14612.35 14427.61 339.34 o 5 1 0 11775.82 11754.75 493.91 o 7 1 0 71607.66 71718.11 3323.73 o 9 1 0 9047.35 9657.04 329.90 o 11 1 0 381.81 378.90 13.00 o 13 1 0 2357.82 2578.07 106.90 o 15 1 0 117.86 95.93 12.43 o 17 1 0 2191.69 2152.24 119.80 o 19 1 0 365.91 339.23 17.00 o 21 1 0 1008.63 1058.76 34.68 o 23 1 0 108.69 81.23 20.29 o 25 1 0 2619.54 2656.43 76.71 o 27 1 0 4403.02 4512.27 158.83 o 29 1 0 1016.87 1066.87 48.03 o 31 1 0 263.73 299.57 40.77 o 33 1 0 1762.00 1910.54 76.72 o 0 2 0 248.69 256.08 9.94 o 2 2 0 346.66 382.04 11.25 o 4 2 0 275.88 308.02 15.91 o 6 2 0 10210.29 10696.11 412.85 o 8 2 0 414.84 397.59 12.49 o 10 2 0 530.60 613.05 24.98 o 12 2 0 28.69 49.60 10.50 o 14 2 0 435.73 492.66 24.93 o 16 2 0 41.60 50.88 17.65 o 18 2 0 21.11 18.63 18.45 o 20 2 0 3173.08 3058.46 103.54 o 22 2 0 43.03 60.12 24.50 o 24 2 0 135.40 97.57 22.71 o 26 2 0 136.24 103.36 24.47 o 28 2 0 318.14 318.32 49.45 o 30 2 0 240.92 177.90 38.82 o 32 2 0 155.59 151.59 38.18 o 1 3 0 1091.41 1079.35 25.21 o 3 3 0 2905.15 2721.33 61.62 o 5 3 0 2658.28 2512.00 82.67 o 7 3 0 408.41 369.90 32.44 o 9 3 0 1192.15 1122.14 33.65 o 11 3 0 1951.73 1917.74 46.49 o 13 3 0 410.09 497.13 28.03 o 15 3 0 1.08 -29.14 29.39 o 17 3 0 27.83 42.72 39.82 o 19 3 0 11.72 30.58 38.14 o 21 3 0 1485.86 1469.10 66.18 o 23 3 0 419.84 380.89 41.23 o 25 3 0 22.32 -42.27 42.27 o 27 3 0 202.56 206.90 50.52 o 29 3 0 642.26 543.45 73.82 o 0 4 0 6857.33 6857.76 366.35 o 2 4 0 20.82 -5.26 14.21 o 4 4 0 4383.69 4391.14 147.91 o 6 4 0 251.71 267.86 21.84 o 8 4 0 1455.88 1438.75 45.90 o 10 4 0 88.15 51.26 37.48 o 12 4 0 58.86 58.63 23.13 o 14 4 0 30.18 21.61 28.36 o 16 4 0 0.38 4.36 32.29 o 18 4 0 1274.90 1035.70 69.09 o 20 4 0 2307.11 2300.45 101.55 o 22 4 0 0.49 33.91 83.97 o 24 4 0 1632.33 1677.93 110.78 o 1 5 0 2604.03 2615.02 107.46 o 3 5 0 1141.46 1034.14 72.45 o 5 5 0 45.00 -15.14 54.21 o 7 5 0 1382.73 1251.46 184.87 o 11 5 0 122.82 122.77 86.08 o 15 5 0 0.04 6.48 36.75 o 17 5 0 4.26 6.76 35.74 o 19 5 0 10.90 -32.77 51.07 o 0 6 0 786.23 890.46 141.12 o 2 6 0 10.08 -18.42 57.14 o 4 6 0 194.42 139.71 71.97 o -33 1 1 0.27 -25.76 45.49 o -31 1 1 77.41 83.60 32.61 o -29 1 1 410.11 344.23 37.47 o -27 1 1 437.26 461.90 31.70 o -25 1 1 2363.61 2320.87 66.66 o -23 1 1 4556.16 4610.14 181.64 o -21 1 1 90.64 94.94 14.51 o -19 1 1 5198.38 4692.49 308.94 o -17 1 1 195.86 155.03 11.71 o -15 1 1 8090.89 7514.63 291.52 o -13 1 1 489.39 550.52 21.82 o -11 1 1 3192.22 2944.53 111.68 o -9 1 1 961.49 998.86 35.63 o -7 1 1 26598.58 26805.88 873.94 o -5 1 1 69065.17 64420.32 6080.59 o -3 1 1 2552.87 2525.88 70.39 o -1 1 1 24855.98 22750.86 502.86 o 1 1 1 18005.59 17947.72 297.42 o 3 1 1 10515.43 8386.67 991.88 o 5 1 1 207.19 164.51 5.75 o 7 1 1 106.26 125.79 6.32 o 9 1 1 5659.74 5409.49 165.95 o 11 1 1 4607.71 4777.07 169.28 o 13 1 1 7380.86 6674.55 214.13 o 15 1 1 656.21 522.55 22.30 o 17 1 1 7441.65 7451.99 319.54 o 19 1 1 136.02 187.66 22.58 o 21 1 1 1208.51 1113.66 53.74 o 23 1 1 2646.37 2746.52 113.14 o 25 1 1 570.01 575.86 39.79 o 27 1 1 1330.04 1347.32 51.45 o 29 1 1 30.84 25.41 27.17 o 31 1 1 5.97 -29.02 33.05 o 33 1 1 1533.68 1623.83 74.95 o -32 2 1 186.45 205.52 43.41 o -30 2 1 57.33 29.34 32.82 o -28 2 1 443.35 480.60 37.83 o -26 2 1 1213.15 1334.94 43.80 o -24 2 1 227.76 244.04 27.08 o -22 2 1 481.92 517.63 29.79 o -20 2 1 3518.30 3503.69 121.39 o -18 2 1 3207.81 3174.26 94.22 o -16 2 1 1432.66 1421.90 60.03 o -14 2 1 8906.67 9441.92 341.85 o -12 2 1 40441.08 44069.43 1324.86 o -10 2 1 5022.91 4705.09 159.14 o -8 2 1 1180.92 1313.88 40.28 o -6 2 1 28.21 41.37 8.70 o -4 2 1 297.91 291.49 13.73 o -2 2 1 973.13 964.22 24.63 o 0 2 1 251.02 231.35 8.37 o 2 2 1 109.38 96.56 4.81 o 4 2 1 282.99 376.77 15.89 o 6 2 1 35603.68 34609.46 1047.94 o 8 2 1 9219.57 6729.38 1006.91 o 10 2 1 10007.52 9835.03 280.56 o 12 2 1 11093.87 11105.61 415.16 o 14 2 1 6900.78 6804.88 220.41 o 16 2 1 205.75 135.14 18.17 o 18 2 1 1186.53 1129.97 33.85 o 20 2 1 3939.75 3698.62 149.74 o 22 2 1 696.73 798.47 35.06 o 24 2 1 271.29 228.39 25.91 o 26 2 1 531.90 471.20 36.89 o 28 2 1 4.18 -4.80 33.10 o 30 2 1 636.38 663.45 53.74 o -29 3 1 81.28 76.74 141.82 o -27 3 1 177.32 257.40 64.36 o -25 3 1 144.55 117.60 56.85 o -23 3 1 808.67 734.50 47.16 o -21 3 1 154.61 151.55 37.12 o -19 3 1 5583.67 5403.32 227.54 o -17 3 1 513.95 430.65 29.24 o -15 3 1 2812.47 2682.82 78.03 o -13 3 1 222.46 261.40 22.41 o -11 3 1 768.45 691.43 26.94 o -9 3 1 3.80 7.13 12.94 o -7 3 1 556.83 526.63 23.18 o -5 3 1 88.06 89.55 14.26 o -3 3 1 70.77 48.35 10.47 o -1 3 1 7.49 6.63 5.08 o 1 3 1 938.93 858.08 22.40 o 3 3 1 68.75 69.59 11.93 o 5 3 1 6424.01 6155.63 163.95 o 7 3 1 144.95 151.86 14.52 o 9 3 1 5350.35 5050.79 137.28 o 11 3 1 1492.01 1431.03 45.83 o 13 3 1 23622.19 22791.49 470.71 o 15 3 1 2153.57 2025.84 81.30 o 17 3 1 1326.93 1291.59 82.09 o 19 3 1 707.62 675.46 42.68 o 21 3 1 681.80 698.81 52.16 o 23 3 1 2.27 22.15 33.67 o 25 3 1 62.70 40.01 46.57 o 27 3 1 157.21 103.65 49.15 o 29 3 1 1.75 -44.27 61.74 o -26 4 1 27.44 91.12 61.99 o -24 4 1 37.54 -4.10 45.87 o -22 4 1 227.26 244.25 48.14 o -20 4 1 275.98 255.76 46.78 o -18 4 1 1121.39 1103.04 60.41 o -16 4 1 7.64 27.85 28.03 o -14 4 1 1623.32 1616.69 76.56 o -12 4 1 82.25 52.38 29.76 o -10 4 1 130.38 139.89 19.14 o -8 4 1 234.68 217.51 21.62 o -6 4 1 113.27 120.28 17.32 o -4 4 1 43.91 33.98 27.97 o -2 4 1 23.35 28.02 15.85 o 0 4 1 1810.04 1852.77 75.54 o 2 4 1 539.86 569.99 35.34 o 4 4 1 0.63 -13.55 13.55 o 6 4 1 98.06 73.71 19.43 o 8 4 1 811.37 734.15 32.04 o 10 4 1 441.37 395.14 29.85 o 12 4 1 204.38 122.75 28.09 o 14 4 1 55.86 61.60 28.29 o 16 4 1 67.40 85.59 29.93 o 18 4 1 876.54 990.65 101.61 o 20 4 1 1375.41 1298.29 111.48 o 22 4 1 20.02 19.85 48.26 o 24 4 1 137.03 121.41 58.66 o -19 5 1 44.06 5.48 45.61 o -17 5 1 50.78 9.68 42.99 o -15 5 1 523.43 500.91 55.27 o -13 5 1 0.22 -16.93 74.79 o -11 5 1 605.91 697.12 100.19 o -9 5 1 42.46 59.27 64.91 o -7 5 1 0.94 20.40 40.07 o -5 5 1 4.95 59.19 51.54 o -3 5 1 1.20 -21.23 27.93 o -1 5 1 36.98 25.44 27.37 o 1 5 1 591.32 586.65 45.02 o 3 5 1 6.43 -34.84 34.84 o 5 5 1 0.57 17.38 32.92 o 7 5 1 486.47 438.95 48.82 o 9 5 1 1845.29 1518.43 115.72 o 11 5 1 1.59 -5.64 87.49 o 13 5 1 199.78 183.45 70.56 o 15 5 1 4.01 -11.03 47.47 o 17 5 1 566.12 661.21 69.83 o -4 6 1 237.10 230.78 58.37 o -2 6 1 19.25 14.11 71.85 o 0 6 1 101.75 86.65 72.76 o 2 6 1 714.92 711.09 132.65 o -34 0 2 1087.82 1259.02 147.47 o -32 0 2 148.77 149.28 69.85 o -30 0 2 3049.11 3151.12 247.81 o -28 0 2 442.26 439.67 40.64 o -26 0 2 5837.75 6012.89 240.44 o -24 0 2 16.22 14.25 20.07 o -22 0 2 809.65 670.17 70.22 o -20 0 2 770.90 723.33 38.29 o -18 0 2 188.16 204.01 15.87 o -16 0 2 21.47 37.55 11.00 o -14 0 2 1936.80 1744.94 121.60 o -12 0 2 45.61 41.49 9.65 o -10 0 2 4634.65 4065.87 226.70 o -8 0 2 4460.70 4366.35 195.54 o -4 0 2 7312.25 7176.33 345.55 o 0 0 2 1870.80 2073.96 59.27 o 2 0 2 8089.84 8670.13 257.87 o 4 0 2 1426.46 1421.87 97.65 o 6 0 2 81.46 109.17 7.67 o 8 0 2 598.24 554.30 36.85 o 10 0 2 4680.82 4728.23 213.09 o 12 0 2 532.09 585.54 30.42 o 14 0 2 3280.81 3062.16 221.88 o 16 0 2 116.35 188.83 35.99 o 18 0 2 18635.23 19380.57 1177.29 o 20 0 2 125.34 109.25 28.03 o 22 0 2 6509.51 6956.47 388.66 o 24 0 2 2325.86 2348.43 177.34 o 26 0 2 9330.14 9356.26 424.40 o 28 0 2 1542.37 1532.85 133.31 o 30 0 2 1664.16 1807.39 100.77 o 32 0 2 1044.64 1072.56 91.66 o -33 1 2 2783.47 2861.96 159.33 o -31 1 2 68.41 121.01 37.60 o -29 1 2 1669.29 1689.03 58.02 o -27 1 2 191.90 140.97 26.15 o -25 1 2 744.18 785.01 33.62 o -23 1 2 595.46 584.01 29.92 o -21 1 2 1091.98 969.06 50.18 o -19 1 2 388.46 335.81 21.15 o -17 1 2 2104.72 2197.29 75.96 o -15 1 2 1369.59 1393.89 65.66 o -13 1 2 60.09 21.59 6.57 o -11 1 2 2518.25 2416.93 81.81 o -9 1 2 22118.26 22477.26 878.74 o -7 1 2 502.16 452.69 13.20 o -5 1 2 8916.41 9602.47 227.20 o -3 1 2 2249.95 2184.68 44.76 o -1 1 2 61152.27 51271.68 5243.95 o 1 1 2 77470.66 43883.15 13946.02 o 3 1 2 4408.19 4592.33 74.21 o 5 1 2 2659.29 2786.68 74.77 o 7 1 2 88.62 117.06 5.49 o 9 1 2 2352.65 2803.24 77.28 o 11 1 2 493.50 495.33 17.47 o 13 1 2 2066.91 2502.30 74.91 o 15 1 2 3986.01 4079.95 136.16 o 17 1 2 527.87 629.77 24.48 o 19 1 2 2761.35 2465.00 112.08 o 21 1 2 3893.40 3931.86 167.62 o 23 1 2 6424.00 6541.20 221.31 o 25 1 2 1894.18 2005.95 77.27 o 27 1 2 611.08 625.96 35.68 o 29 1 2 71.78 84.53 31.32 o 31 1 2 1090.96 1190.21 62.52 o -32 2 2 0.05 14.75 35.48 o -30 2 2 0.39 1.37 34.75 o -28 2 2 238.89 235.53 31.17 o -26 2 2 119.08 95.08 22.82 o -24 2 2 116.30 158.00 22.05 o -22 2 2 105.36 116.02 19.09 o -20 2 2 33.02 -6.37 15.37 o -18 2 2 179.77 234.19 18.20 o -16 2 2 348.47 289.00 13.94 o -14 2 2 384.87 361.61 17.39 o -12 2 2 18370.22 19429.10 651.59 o -10 2 2 182.55 214.39 22.96 o -8 2 2 2381.29 2378.91 43.24 o -6 2 2 4321.10 4231.43 121.70 o -4 2 2 251.64 249.80 11.01 o -2 2 2 780.08 726.43 13.98 o 0 2 2 1.20 -2.95 4.37 o 2 2 2 1939.73 2149.34 55.33 o 4 2 2 1549.61 1721.24 66.16 o 6 2 2 4556.36 4240.95 194.55 o 8 2 2 7738.49 8007.01 213.41 o 10 2 2 213.66 229.86 10.67 o 12 2 2 4835.71 5104.18 190.39 o 14 2 2 251.18 232.71 16.42 o 16 2 2 1608.38 1483.48 38.74 o 18 2 2 726.10 799.76 29.99 o 20 2 2 47.09 32.28 18.28 o 22 2 2 649.79 623.48 32.02 o 24 2 2 279.69 283.02 29.73 o 26 2 2 363.63 369.14 37.07 o 28 2 2 3.12 -3.02 32.72 o 30 2 2 293.84 285.08 44.55 o -29 3 2 1011.15 851.88 86.59 o -27 3 2 67.47 73.91 48.49 o -25 3 2 369.24 343.87 54.33 o -23 3 2 355.80 367.92 39.44 o -21 3 2 42.90 40.67 37.19 o -19 3 2 351.12 394.71 41.34 o -17 3 2 3131.23 2934.23 78.53 o -15 3 2 87.13 99.17 26.85 o -13 3 2 1843.55 1866.30 65.59 o -11 3 2 2915.92 2931.73 74.55 o -9 3 2 3162.41 3159.29 102.05 o -7 3 2 172.04 197.82 17.42 o -5 3 2 5015.31 4855.20 108.66 o -3 3 2 241.97 260.29 12.08 o -1 3 2 2172.69 2068.80 49.65 o 1 3 2 1517.18 1508.32 38.31 o 3 3 2 548.06 482.65 24.29 o 5 3 2 2463.72 2296.15 60.77 o 7 3 2 1245.70 1180.31 34.35 o 9 3 2 62.90 61.02 15.57 o 11 3 2 2044.30 2036.98 92.23 o 13 3 2 1743.15 1770.63 51.13 o 15 3 2 3475.14 3223.38 151.54 o 17 3 2 322.19 292.04 24.50 o 19 3 2 740.33 685.94 36.51 o 21 3 2 227.92 231.59 27.07 o 23 3 2 1017.15 1056.04 76.20 o 25 3 2 503.15 410.23 64.19 o 27 3 2 402.75 392.58 90.32 o -26 4 2 1039.55 931.10 100.10 o -24 4 2 14.89 64.87 43.33 o -22 4 2 486.89 572.59 60.04 o -20 4 2 0.02 -47.98 47.98 o -18 4 2 707.84 695.63 44.76 o -16 4 2 72.33 36.45 36.53 o -14 4 2 559.88 608.75 37.74 o -12 4 2 24.56 33.56 19.05 o -10 4 2 2456.18 2649.15 62.97 o -8 4 2 691.52 694.43 31.36 o -6 4 2 5191.04 5268.51 132.03 o -4 4 2 9.24 22.18 33.69 o -2 4 2 6722.19 6989.45 209.60 o 0 4 2 77.65 84.22 18.82 o 2 4 2 3208.32 2967.40 128.73 o 4 4 2 128.65 78.71 26.22 o 6 4 2 706.30 716.71 29.09 o 8 4 2 634.82 585.55 26.91 o 10 4 2 1.47 -5.88 21.54 o 12 4 2 315.11 278.52 31.99 o 14 4 2 503.40 484.61 40.58 o 16 4 2 553.49 541.10 43.08 o 18 4 2 961.66 1063.89 66.33 o 20 4 2 169.28 217.84 54.64 o 22 4 2 2763.45 2842.14 116.85 o 24 4 2 477.50 444.59 56.49 o -19 5 2 6.27 -2.32 51.63 o -17 5 2 24.65 -33.87 47.98 o -15 5 2 17.51 -25.52 40.64 o -13 5 2 913.13 1069.68 129.83 o -11 5 2 33.99 -21.17 43.75 o -9 5 2 1008.77 1126.17 78.15 o -7 5 2 633.76 631.97 50.86 o -5 5 2 395.87 417.84 55.58 o -3 5 2 1778.86 1710.71 123.98 o -1 5 2 1796.04 1884.58 63.61 o 1 5 2 897.64 731.97 49.52 o 3 5 2 144.49 118.99 30.60 o 5 5 2 122.10 107.25 46.57 o 7 5 2 422.20 464.28 88.90 o 9 5 2 65.79 49.39 80.44 o 11 5 2 170.35 186.28 64.91 o 13 5 2 65.02 74.79 70.56 o 15 5 2 350.69 350.07 54.71 o 17 5 2 7.92 3.47 49.39 o -4 6 2 278.61 253.33 59.85 o -2 6 2 304.65 370.87 69.51 o 0 6 2 0.22 66.33 60.68 o 2 6 2 142.86 261.07 114.31 o -33 1 3 12.50 49.24 35.66 o -31 1 3 8.69 6.70 30.02 o -29 1 3 1507.94 1545.97 75.29 o -27 1 3 253.25 208.03 28.58 o -25 1 3 69.66 74.69 24.71 o -23 1 3 1702.66 1694.91 57.64 o -21 1 3 4332.78 4414.60 185.12 o -19 1 3 4357.20 4268.05 171.67 o -17 1 3 3355.66 3134.73 106.61 o -15 1 3 4319.69 4101.36 184.55 o -13 1 3 2119.05 1829.31 83.51 o -11 1 3 5599.82 6042.12 215.88 o -9 1 3 3048.56 3085.96 115.65 o -7 1 3 22644.53 23278.13 718.19 o -5 1 3 17185.99 17521.59 418.91 o -3 1 3 4918.83 4806.73 100.79 o -1 1 3 398.17 410.96 9.25 o 1 1 3 24410.39 24425.65 541.19 o 3 1 3 1335.46 1190.56 42.98 o 5 1 3 27634.76 28810.52 561.29 o 7 1 3 24037.56 24588.03 427.01 o 9 1 3 46.49 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