#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/50/2235064.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_2235064_Fobs loop_ _publ_author_name 'Yang, Shuang-Hua' 'Zhai, Zhi-Wei' _publ_section_title ; Dimethyl[(E)-(2-nitromethylidene-1,3-dithiolan-4-yl)methyl]amine ; _journal_coeditor_code HG5213 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1749 _journal_volume 68 _journal_year 2012 _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 5.9271 _cell_length_b 11.2412 _cell_length_c 14.8996 _exptl_crystal_F_000 464.00 _reflns_d_resolution_high 0.7618 _[local]_cod_data_source_file hg5213Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' shelx in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 116.37 _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 2 0 0 341.36 310.08 8.61 o 4 0 0 132.84 118.90 10.94 o 6 0 0 161.69 206.78 64.04 o 1 1 0 88.83 94.66 1.64 o 2 1 0 37.49 34.13 3.22 o 3 1 0 2187.89 2184.04 32.03 o 4 1 0 17.58 19.64 2.48 o 5 1 0 590.00 596.04 14.11 o 6 1 0 39.57 27.08 11.84 o 7 1 0 2.97 9.01 4.91 o 0 2 0 6630.12 6834.66 92.53 o 1 2 0 1560.23 1494.68 20.23 o 2 2 0 650.04 628.99 9.64 o 3 2 0 4419.23 4544.90 37.72 o 4 2 0 7.20 10.69 1.50 o 5 2 0 0.93 2.55 1.53 o 6 2 0 2.10 5.91 4.65 o 7 2 0 308.12 271.62 72.58 o 1 3 0 736.23 693.32 7.10 o 2 3 0 431.21 381.48 7.48 o 3 3 0 41.63 52.23 5.00 o 4 3 0 41.23 49.04 4.46 o 5 3 0 487.27 472.47 9.67 o 6 3 0 1.50 6.46 8.24 o 7 3 0 72.59 59.24 24.67 o 0 4 0 2134.10 1993.70 55.13 o 1 4 0 444.55 479.34 8.70 o 2 4 0 43.64 39.70 3.64 o 3 4 0 988.96 971.29 13.50 o 4 4 0 276.93 235.92 8.46 o 5 4 0 48.16 29.94 6.89 o 6 4 0 0.51 4.55 7.78 o 7 4 0 0.71 3.70 6.82 o 1 5 0 398.60 398.77 9.45 o 2 5 0 576.89 563.16 9.15 o 3 5 0 514.14 506.95 24.84 o 4 5 0 61.87 52.62 8.46 o 5 5 0 936.38 869.36 37.30 o 6 5 0 18.08 26.84 10.55 o 7 5 0 52.30 35.27 19.78 o 0 6 0 0.08 8.34 2.87 o 1 6 0 266.55 274.25 8.93 o 2 6 0 384.80 401.21 10.81 o 3 6 0 604.05 620.17 25.27 o 4 6 0 107.79 98.13 18.26 o 5 6 0 10.27 14.22 5.93 o 6 6 0 38.43 47.01 16.47 o 7 6 0 290.29 282.17 70.51 o 1 7 0 0.32 5.54 2.50 o 2 7 0 1288.78 1275.73 26.52 o 3 7 0 1187.78 1140.09 22.31 o 4 7 0 33.62 32.03 7.88 o 5 7 0 176.41 177.78 22.02 o 6 7 0 58.00 53.62 18.59 o 0 8 0 2731.11 2527.33 70.72 o 1 8 0 194.21 240.17 23.76 o 2 8 0 5.32 8.06 2.96 o 3 8 0 52.31 42.66 5.75 o 4 8 0 243.52 242.65 12.22 o 5 8 0 16.77 19.38 7.04 o 6 8 0 3.03 4.74 9.30 o 1 9 0 174.15 193.79 22.30 o 2 9 0 330.68 358.45 22.74 o 3 9 0 1027.95 1056.48 23.35 o 4 9 0 95.47 90.51 17.38 o 5 9 0 870.01 966.09 48.31 o 6 9 0 129.02 125.42 57.63 o 0 10 0 1231.10 1221.87 35.76 o 1 10 0 36.92 48.43 7.66 o 2 10 0 207.22 209.59 20.59 o 3 10 0 223.39 232.38 19.77 o 4 10 0 250.11 248.85 26.31 o 5 10 0 5.78 18.13 9.55 o 1 11 0 89.99 111.24 14.50 o 2 11 0 410.07 430.41 19.81 o 3 11 0 17.72 22.00 5.83 o 4 11 0 28.27 31.13 9.76 o 5 11 0 127.13 90.55 33.49 o 0 12 0 1641.13 1662.13 37.73 o 1 12 0 190.64 198.42 16.44 o 2 12 0 105.28 91.08 17.42 o 3 12 0 242.54 214.59 40.62 o 4 12 0 7.39 12.35 5.48 o 1 13 0 292.65 301.06 31.65 o 2 13 0 17.45 13.78 5.68 o 3 13 0 134.15 103.47 26.23 o 0 14 0 437.62 480.04 44.36 o 1 14 0 396.92 434.11 21.00 o 2 14 0 8.48 12.89 5.05 o 1 0 1 0.86 3.78 0.91 o 2 0 1 1367.26 1261.01 10.43 o 3 0 1 4.49 8.44 1.22 o 4 0 1 3490.66 3609.67 48.86 o 5 0 1 20.07 21.85 4.04 o 6 0 1 575.86 594.38 19.44 o 7 0 1 4.21 7.03 7.33 o -7 1 1 87.28 83.49 27.20 o -6 1 1 325.30 333.75 17.72 o -5 1 1 316.36 286.38 18.14 o -4 1 1 917.25 906.02 15.31 o -3 1 1 1058.35 1065.22 15.79 o -2 1 1 1583.17 1623.52 8.88 o -1 1 1 1516.70 1419.87 11.18 o 0 1 1 16.55 15.14 1.75 o 1 1 1 1515.92 1456.61 9.10 o 2 1 1 1549.77 1589.09 13.47 o 3 1 1 1047.89 1009.60 13.56 o 4 1 1 897.79 891.05 13.41 o 5 1 1 316.29 292.42 5.98 o 6 1 1 321.84 324.69 18.18 o 7 1 1 88.20 62.23 29.95 o -7 2 1 100.07 95.85 41.60 o -6 2 1 36.22 40.41 10.84 o -5 2 1 77.23 87.29 15.87 o -4 2 1 123.34 120.72 3.52 o -3 2 1 3054.95 3073.06 29.53 o -2 2 1 169.41 151.90 3.49 o -1 2 1 4393.02 4409.38 31.04 o 0 2 1 1237.54 1164.21 9.85 o 1 2 1 4496.02 4306.71 124.86 o 2 2 1 163.89 142.11 4.50 o 3 2 1 3030.83 2934.38 60.59 o 4 2 1 122.76 118.93 9.28 o 5 2 1 77.29 77.93 8.87 o 6 2 1 34.77 24.08 13.39 o 7 2 1 102.56 92.47 25.39 o -7 3 1 62.94 71.91 20.87 o -6 3 1 466.95 505.26 35.26 o -5 3 1 72.22 71.46 3.42 o -4 3 1 79.91 69.47 5.30 o -3 3 1 89.85 91.33 6.03 o -2 3 1 783.48 818.98 10.08 o -1 3 1 1306.48 1243.11 9.21 o 0 3 1 23.39 30.38 2.73 o 1 3 1 1298.55 1205.84 13.08 o 2 3 1 785.36 808.60 11.76 o 3 3 1 87.57 95.09 6.31 o 4 3 1 83.47 76.50 5.16 o 5 3 1 71.71 79.26 9.95 o 6 3 1 464.87 518.27 45.67 o 7 3 1 64.33 48.85 26.11 o -7 4 1 13.27 10.59 8.75 o -6 4 1 202.80 204.29 40.90 o -5 4 1 70.54 66.41 11.40 o -4 4 1 977.03 969.06 15.83 o -3 4 1 161.96 160.14 8.12 o -2 4 1 157.71 172.39 5.94 o -1 4 1 242.23 264.81 5.53 o 0 4 1 1383.28 1449.12 15.90 o 1 4 1 241.83 265.85 5.78 o 2 4 1 157.47 167.53 6.15 o 3 4 1 162.51 170.50 10.65 o 4 4 1 992.22 941.35 22.25 o 5 4 1 70.53 54.41 7.28 o 6 4 1 210.57 203.06 64.05 o 7 4 1 13.86 13.08 7.97 o -7 5 1 14.68 22.99 13.76 o -6 5 1 98.01 85.44 28.87 o -5 5 1 139.03 136.51 11.35 o -4 5 1 179.66 182.07 8.11 o -3 5 1 587.59 594.35 11.71 o -2 5 1 648.20 618.58 10.95 o -1 5 1 1748.77 1669.56 29.05 o 0 5 1 2937.98 3364.24 18.76 o 1 5 1 1720.79 1725.15 21.14 o 2 5 1 660.11 633.70 16.38 o 3 5 1 592.82 622.44 17.59 o 4 5 1 181.68 180.34 11.10 o 5 5 1 137.56 109.73 12.84 o 6 5 1 98.51 86.18 30.64 o 7 5 1 14.33 19.73 15.07 o -7 6 1 169.12 84.29 48.17 o -6 6 1 6.56 6.33 4.70 o -5 6 1 18.92 15.52 4.57 o -4 6 1 1.51 1.41 1.13 o -3 6 1 1274.89 1263.72 30.61 o -2 6 1 264.86 279.14 7.92 o -1 6 1 1555.01 1496.62 25.94 o 0 6 1 537.98 567.37 10.95 o 1 6 1 1556.91 1525.72 23.10 o 2 6 1 255.05 258.08 11.08 o 3 6 1 1293.31 1263.99 26.39 o 4 6 1 0.89 5.33 4.24 o 5 6 1 18.36 25.14 8.07 o 6 6 1 7.14 19.44 11.73 o 7 6 1 168.53 99.62 46.05 o -6 7 1 426.18 414.55 27.98 o -5 7 1 108.47 118.13 14.42 o -4 7 1 341.42 360.00 15.78 o -3 7 1 260.40 283.17 10.17 o -2 7 1 1189.76 1188.90 26.05 o -1 7 1 889.81 890.84 19.44 o 0 7 1 1220.55 1349.96 19.17 o 1 7 1 915.27 929.15 14.82 o 2 7 1 1190.32 1247.92 25.76 o 3 7 1 264.52 295.71 19.71 o 4 7 1 335.29 344.94 13.45 o 5 7 1 107.61 111.40 23.95 o 6 7 1 428.49 448.51 44.77 o -6 8 1 144.89 102.49 34.64 o -5 8 1 26.00 21.12 7.97 o -4 8 1 1321.77 1474.34 33.40 o -3 8 1 258.86 247.64 12.04 o -2 8 1 358.11 345.48 25.94 o -1 8 1 791.51 810.85 18.12 o 0 8 1 166.41 186.49 13.76 o 1 8 1 771.41 795.21 17.69 o 2 8 1 359.06 338.14 23.32 o 3 8 1 258.91 226.74 30.99 o 4 8 1 1326.32 1465.71 44.68 o 5 8 1 26.50 22.96 7.09 o 6 8 1 140.86 98.83 39.91 o -6 9 1 102.22 79.83 27.03 o -5 9 1 80.49 73.61 20.82 o -4 9 1 0.68 9.85 4.26 o -3 9 1 11.27 11.44 3.07 o -2 9 1 75.96 80.15 12.50 o -1 9 1 935.71 884.37 19.87 o 0 9 1 86.61 94.43 10.90 o 1 9 1 936.28 876.10 24.36 o 2 9 1 74.73 83.89 12.72 o 3 9 1 13.44 15.74 6.19 o 4 9 1 0.61 4.69 3.79 o 5 9 1 80.89 76.32 22.79 o 6 9 1 99.23 107.44 33.64 o -5 10 1 4.44 18.46 6.04 o -4 10 1 374.61 395.49 17.40 o -3 10 1 265.75 268.33 16.83 o -2 10 1 1087.43 1139.02 20.38 o -1 10 1 643.29 614.64 19.14 o 0 10 1 4.40 4.31 4.47 o 1 10 1 645.66 631.89 19.44 o 2 10 1 1097.64 1102.47 18.63 o 3 10 1 258.62 291.15 25.58 o 4 10 1 370.97 369.63 17.45 o 5 10 1 4.06 5.68 5.03 o -5 11 1 27.79 23.09 9.90 o -4 11 1 24.47 25.04 9.90 o -3 11 1 30.78 34.18 8.54 o -2 11 1 222.90 221.08 28.82 o -1 11 1 159.64 171.69 22.77 o 0 11 1 3.84 6.39 3.59 o 1 11 1 162.27 187.28 20.28 o 2 11 1 219.25 230.08 20.45 o 3 11 1 31.27 35.42 8.41 o 4 11 1 26.44 29.63 7.50 o 5 11 1 27.82 25.58 13.92 o -4 12 1 337.18 365.88 31.93 o -3 12 1 80.89 64.34 13.35 o -2 12 1 7.48 9.30 4.86 o -1 12 1 488.73 480.66 26.80 o 0 12 1 34.87 33.49 9.15 o 1 12 1 491.08 482.20 21.80 o 2 12 1 7.57 17.20 5.35 o 3 12 1 79.25 52.49 12.99 o 4 12 1 339.25 327.84 22.47 o -3 13 1 211.85 146.56 34.14 o -2 13 1 116.29 103.33 25.99 o -1 13 1 304.18 308.18 32.93 o 0 13 1 175.03 242.73 25.88 o 1 13 1 309.32 289.87 28.80 o 2 13 1 114.81 100.90 20.64 o 3 13 1 209.67 241.34 43.71 o -2 14 1 222.77 197.95 20.72 o -1 14 1 75.40 47.47 15.44 o 0 14 1 9.63 8.01 5.25 o 1 14 1 78.53 48.05 13.47 o 2 14 1 216.41 210.54 24.34 o 0 0 2 4668.63 4833.02 52.85 o 1 0 2 8200.99 8272.69 61.21 o 2 0 2 7.58 8.89 1.31 o 3 0 2 396.67 408.29 12.73 o 4 0 2 281.97 246.73 13.91 o 5 0 2 10.70 17.02 4.62 o 6 0 2 2.44 5.72 3.44 o 7 0 2 22.35 23.13 13.82 o -7 1 2 79.08 67.35 26.17 o -6 1 2 27.98 21.28 6.06 o -5 1 2 963.96 958.26 25.61 o -4 1 2 260.36 249.97 13.49 o -3 1 2 1105.69 1113.79 12.35 o -2 1 2 2279.81 2250.25 18.02 o -1 1 2 1912.53 1884.94 23.05 o 0 1 2 140.09 112.23 2.31 o 1 1 2 1943.22 1912.68 13.43 o 2 1 2 2252.08 2300.63 30.44 o 3 1 2 1121.95 1140.21 13.13 o 4 1 2 264.70 250.76 8.14 o 5 1 2 956.58 706.38 118.89 o 6 1 2 26.28 21.13 6.75 o 7 1 2 77.51 56.07 26.12 o -7 2 2 240.03 213.05 64.00 o -6 2 2 55.65 49.56 13.77 o -5 2 2 117.57 144.07 20.00 o -4 2 2 65.31 65.20 5.79 o -3 2 2 1827.62 1743.37 20.08 o -2 2 2 1573.11 1523.99 15.56 o -1 2 2 5716.43 5668.25 29.69 o 0 2 2 3806.75 3837.02 23.31 o 1 2 2 5766.46 5688.18 45.59 o 2 2 2 1587.43 1568.02 14.12 o 3 2 2 1832.04 1768.42 21.96 o 4 2 2 66.96 70.06 7.72 o 5 2 2 118.16 126.56 5.95 o 6 2 2 54.07 59.45 20.36 o 7 2 2 235.59 210.39 68.65 o -7 3 2 45.17 18.29 12.61 o -6 3 2 90.78 78.58 22.34 o -5 3 2 460.38 465.58 13.07 o -4 3 2 4.60 4.23 1.02 o -3 3 2 516.76 537.95 7.89 o -2 3 2 820.48 785.08 7.92 o -1 3 2 681.36 674.53 6.34 o 0 3 2 2682.07 2592.80 24.04 o 1 3 2 675.23 662.03 8.15 o 2 3 2 799.40 759.65 12.34 o 3 3 2 502.11 505.89 10.95 o 4 3 2 4.78 4.61 2.13 o 5 3 2 453.85 458.85 18.90 o 6 3 2 87.78 90.59 28.38 o 7 3 2 44.81 46.04 18.23 o -7 4 2 0.04 3.43 6.68 o -6 4 2 90.78 79.41 21.59 o -5 4 2 191.55 161.86 19.72 o -4 4 2 199.18 184.41 7.64 o -3 4 2 71.09 79.15 8.45 o -2 4 2 147.93 149.38 6.39 o -1 4 2 323.68 305.93 6.56 o 0 4 2 11718.13 11108.66 226.42 o 1 4 2 323.75 310.99 6.64 o 2 4 2 141.97 141.61 6.34 o 3 4 2 74.72 88.48 9.76 o 4 4 2 197.56 184.92 7.93 o 5 4 2 190.64 180.32 15.65 o 6 4 2 90.80 73.18 23.18 o 7 4 2 0.03 12.65 6.61 o -7 5 2 56.98 30.12 19.77 o -6 5 2 231.84 240.08 18.19 o -5 5 2 645.59 654.01 21.31 o -4 5 2 182.38 156.84 10.95 o -3 5 2 273.10 279.82 9.57 o -2 5 2 995.32 923.65 26.61 o -1 5 2 773.83 755.11 13.31 o 0 5 2 75.48 71.54 6.58 o 1 5 2 775.69 787.31 15.27 o 2 5 2 995.19 1002.20 20.86 o 3 5 2 264.99 296.59 13.39 o 4 5 2 180.77 179.89 11.63 o 5 5 2 644.25 674.13 35.33 o 6 5 2 233.27 256.62 25.79 o 7 5 2 58.22 45.05 22.06 o -7 6 2 227.02 174.96 76.02 o -6 6 2 36.71 25.30 10.02 o -5 6 2 3.89 6.16 3.64 o -4 6 2 759.29 721.54 18.46 o -3 6 2 1176.50 1180.84 23.69 o -2 6 2 305.62 304.33 8.78 o -1 6 2 1583.57 1662.39 24.08 o 0 6 2 696.06 721.50 14.01 o 1 6 2 1575.15 1667.23 31.98 o 2 6 2 306.09 314.12 14.89 o 3 6 2 1174.16 1171.28 33.76 o 4 6 2 750.24 773.19 23.18 o 5 6 2 5.04 9.36 5.23 o 6 6 2 35.48 30.77 13.40 o 7 6 2 228.16 151.00 68.19 o -6 7 2 37.24 25.79 10.98 o -5 7 2 330.26 375.20 23.01 o -4 7 2 33.16 27.37 6.91 o -3 7 2 180.67 162.50 12.56 o -2 7 2 1002.16 933.15 29.18 o -1 7 2 66.77 83.43 11.44 o 0 7 2 1.34 9.86 2.76 o 1 7 2 67.95 73.42 9.83 o 2 7 2 1018.25 937.42 21.62 o 3 7 2 174.38 185.89 21.28 o 4 7 2 33.77 31.64 5.87 o 5 7 2 334.05 379.63 17.42 o 6 7 2 37.07 27.93 9.40 o -6 8 2 0.72 11.24 5.04 o -5 8 2 321.47 343.81 24.87 o -4 8 2 76.04 79.59 13.79 o -3 8 2 801.15 821.62 21.27 o -2 8 2 483.92 448.78 20.43 o -1 8 2 148.48 167.29 15.62 o 0 8 2 4821.26 5022.93 59.43 o 1 8 2 153.65 154.12 12.07 o 2 8 2 484.89 480.25 11.88 o 3 8 2 798.25 822.69 23.57 o 4 8 2 79.43 68.09 14.01 o 5 8 2 318.36 341.61 29.38 o 6 8 2 0.77 2.33 4.77 o -6 9 2 46.31 30.70 13.26 o -5 9 2 487.30 502.52 27.53 o -4 9 2 57.96 64.96 16.01 o -3 9 2 306.03 311.56 23.68 o -2 9 2 268.46 317.05 33.20 o -1 9 2 310.29 337.64 16.25 o 0 9 2 81.06 88.75 12.35 o 1 9 2 303.18 326.23 12.30 o 2 9 2 258.17 241.25 17.09 o 3 9 2 308.49 356.07 50.43 o 4 9 2 63.57 68.50 14.97 o 5 9 2 498.49 520.53 32.48 o 6 9 2 48.64 35.68 13.04 o -5 10 2 72.27 72.21 19.30 o -4 10 2 55.20 48.41 12.32 o -3 10 2 520.52 525.42 27.07 o -2 10 2 373.11 366.89 18.91 o -1 10 2 137.47 143.47 17.97 o 0 10 2 453.49 434.75 16.05 o 1 10 2 143.68 154.60 19.11 o 2 10 2 364.81 365.13 24.70 o 3 10 2 523.20 521.94 23.06 o 4 10 2 53.73 44.15 11.36 o 5 10 2 73.42 49.08 20.70 o -5 11 2 77.37 41.04 21.23 o -4 11 2 102.52 92.02 27.09 o -3 11 2 40.53 43.18 12.86 o -2 11 2 556.01 541.04 17.85 o -1 11 2 45.82 68.99 12.28 o 0 11 2 26.57 41.98 9.28 o 1 11 2 46.54 58.90 10.18 o 2 11 2 558.09 555.97 16.02 o 3 11 2 40.45 31.90 7.69 o 4 11 2 101.89 82.46 24.92 o 5 11 2 73.70 38.60 12.89 o -4 12 2 23.51 15.66 8.53 o -3 12 2 20.97 25.31 8.24 o -2 12 2 126.30 120.22 19.25 o -1 12 2 169.80 206.76 20.69 o 0 12 2 463.57 503.19 18.21 o 1 12 2 168.51 168.56 21.88 o 2 12 2 125.09 110.86 18.76 o 3 12 2 21.83 18.90 5.14 o 4 12 2 24.93 19.74 6.62 o -3 13 2 103.36 73.69 25.18 o -2 13 2 52.93 46.98 11.44 o -1 13 2 84.62 78.00 18.82 o 0 13 2 191.30 203.10 14.74 o 1 13 2 83.88 72.36 18.03 o 2 13 2 51.96 44.49 11.34 o 3 13 2 104.57 71.11 19.98 o -2 14 2 114.71 86.97 28.74 o -1 14 2 185.11 159.76 37.80 o 0 14 2 265.95 270.63 34.61 o 1 14 2 188.66 180.65 22.49 o 2 14 2 118.87 86.39 21.44 o 1 0 3 5147.54 4870.65 25.83 o 2 0 3 656.18 428.55 71.42 o 3 0 3 1231.44 1237.11 15.45 o 4 0 3 642.30 612.16 19.68 o 5 0 3 17.06 19.33 3.76 o 6 0 3 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