#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:18:24 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180777 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/08/2010878.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_2010878_Fobs loop_ _publ_author_name 'Guionneau, Philippe' 'Chasseau, Daniel' 'Howard, Judith A. K.' 'Day, Peter' _publ_section_title ; Neutral bis(ethylenedithio)tetrathiafulvalene at 100K ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 453 _journal_page_last 454 _journal_volume 56 _journal_year 2000 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 116.579 _cell_angle_gamma 90.000 _cell_length_a 6.6583 _cell_length_b 13.7330 _cell_length_c 17.4148 _exptl_crystal_F_000 784.00 _reflns_d_resolution_high 0.7715 _cod_data_source_file sk1337BEDT-TTFsup2.hkl _cod_data_source_block BEDT-TTF #BEGIN Tags that were not found in dictionaries: _shelx_title ' bedt10 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 239.52 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 12599.84 12501.45 229.59 o 2 0 0 13780.55 13370.86 247.57 o 3 0 0 517.13 416.24 19.26 o 4 0 0 564.34 557.01 26.79 o 5 0 0 5545.66 5224.89 187.75 o 7 0 0 4407.70 4183.57 178.19 o 1 1 0 1261.46 1225.85 23.73 o 2 1 0 19750.43 20000.75 258.89 o 3 1 0 250.92 191.49 12.21 o 4 1 0 1258.90 1260.37 25.39 o 5 1 0 2169.63 2207.62 43.58 o 6 1 0 34.07 58.08 33.82 o 7 1 0 1094.58 1061.06 53.28 o 0 2 0 7125.52 7135.96 144.52 o 1 2 0 131.76 166.81 9.56 o 2 2 0 1281.49 1276.17 22.80 o 3 2 0 188.08 175.31 10.24 o 4 2 0 1283.06 1279.33 25.80 o 5 2 0 37.63 35.51 19.41 o 6 2 0 563.11 573.99 30.54 o 7 2 0 398.15 414.47 60.08 o 1 3 0 791.59 751.16 72.22 o 2 3 0 388.82 453.45 12.63 o 3 3 0 1.05 3.76 7.41 o 4 3 0 1017.16 992.33 28.50 o 5 3 0 1930.40 1872.45 45.31 o 6 3 0 2126.65 2222.31 62.63 o 7 3 0 108.01 114.80 29.34 o 0 4 0 11073.11 10699.97 200.20 o 1 4 0 3.42 18.91 7.61 o 2 4 0 1555.58 1600.02 29.80 o 3 4 0 21.68 38.02 7.39 o 4 4 0 1982.23 1965.87 39.40 o 5 4 0 1305.11 1305.57 40.16 o 6 4 0 774.83 712.01 34.50 o 7 4 0 133.49 178.96 31.66 o 1 5 0 99.47 120.69 11.64 o 2 5 0 1801.86 1840.20 36.95 o 3 5 0 2386.85 2338.73 43.60 o 4 5 0 4567.81 4494.42 75.09 o 5 5 0 1181.36 1145.47 37.35 o 6 5 0 1570.75 1576.71 52.35 o 7 5 0 740.77 702.32 38.74 o 0 6 0 145.08 113.96 17.37 o 1 6 0 36.37 44.29 9.03 o 2 6 0 8357.30 6709.04 1055.41 o 3 6 0 857.38 923.53 27.22 o 4 6 0 574.75 595.04 23.54 o 5 6 0 42.61 66.62 16.20 o 6 6 0 568.99 547.78 33.74 o 7 6 0 627.37 596.27 37.10 o 1 7 0 5275.31 4986.18 79.12 o 2 7 0 251.38 263.69 19.86 o 3 7 0 488.22 466.89 19.28 o 4 7 0 1954.52 1935.88 47.68 o 5 7 0 75.72 86.38 30.62 o 6 7 0 403.15 413.51 29.67 o 7 7 0 47.33 -27.04 30.64 o 0 8 0 1565.37 1654.84 47.93 o 1 8 0 312.99 321.21 14.19 o 2 8 0 6996.96 6731.17 101.24 o 3 8 0 2564.74 2540.83 46.77 o 4 8 0 5042.41 5267.36 115.89 o 5 8 0 63.61 61.92 17.24 o 6 8 0 132.58 127.49 19.69 o 1 9 0 1.86 2.65 9.01 o 2 9 0 251.42 276.43 16.30 o 3 9 0 1235.25 1108.58 100.56 o 4 9 0 558.63 579.44 29.26 o 5 9 0 888.40 893.16 45.16 o 6 9 0 1280.06 1331.47 43.78 o 0 10 0 1669.66 1689.24 56.67 o 1 10 0 1243.10 1202.65 27.39 o 2 10 0 2804.57 2795.69 56.19 o 3 10 0 0.01 -16.09 16.09 o 4 10 0 16.32 48.51 16.63 o 5 10 0 821.88 862.98 35.77 o 6 10 0 1494.64 1524.78 48.81 o 1 11 0 665.04 669.83 26.64 o 2 11 0 0.36 21.91 12.56 o 3 11 0 1763.90 1801.86 43.70 o 4 11 0 79.33 84.42 22.14 o 5 11 0 50.53 101.63 26.31 o 6 11 0 53.61 88.29 27.48 o 0 12 0 1891.57 1960.32 55.14 o 1 12 0 327.26 327.49 19.98 o 2 12 0 1.07 -13.28 24.73 o 3 12 0 192.72 213.27 20.30 o 4 12 0 70.73 61.44 18.17 o 5 12 0 3.25 -0.82 22.25 o 1 13 0 154.62 186.15 24.12 o 2 13 0 3350.83 3262.47 60.48 o 3 13 0 78.85 100.13 21.43 o 4 13 0 239.28 235.26 41.31 o 5 13 0 71.97 44.06 45.33 o 0 14 0 4073.17 4221.17 223.68 o 1 14 0 166.23 136.23 17.97 o 2 14 0 1821.81 1812.54 44.28 o 3 14 0 1886.28 1913.01 67.28 o 4 14 0 313.56 283.49 24.64 o 1 15 0 1821.73 1821.15 44.58 o 2 15 0 139.86 99.01 16.47 o 3 15 0 962.78 956.15 41.22 o 4 15 0 0.87 -17.67 17.67 o 0 16 0 558.21 509.78 42.52 o 1 16 0 1.85 30.01 19.38 o 2 16 0 1520.12 1468.69 43.20 o 3 16 0 1146.53 1131.62 42.26 o 1 17 0 2764.56 2791.33 104.16 o 2 17 0 4.01 14.15 26.52 o -7 1 1 844.30 818.44 47.17 o -6 1 1 287.14 283.89 24.77 o -5 1 1 2504.28 2418.70 41.66 o -4 1 1 12814.53 12086.15 162.10 o -3 1 1 358.45 337.65 12.55 o -2 1 1 25546.52 25031.41 353.21 o -1 1 1 5309.52 5394.60 89.06 o 0 1 1 941.65 942.87 16.11 o 1 1 1 252.42 288.83 10.32 o 2 1 1 30.30 45.05 7.73 o 3 1 1 620.70 681.53 19.52 o 4 1 1 77.76 94.09 12.91 o 5 1 1 1802.90 1780.83 43.16 o 6 1 1 2208.28 2293.10 113.67 o 7 1 1 60.42 17.27 23.58 o -7 2 1 122.58 92.99 47.11 o -6 2 1 2774.86 2831.16 73.02 o -5 2 1 1485.58 1438.74 37.39 o -4 2 1 1238.42 1274.46 25.58 o -3 2 1 58.84 57.58 8.47 o -2 2 1 577.70 666.07 17.45 o -1 2 1 59.90 70.61 7.71 o 0 2 1 373.01 433.80 12.07 o 1 2 1 1.94 31.57 6.56 o 2 2 1 546.47 567.54 14.33 o 3 2 1 2314.30 2447.75 67.83 o 4 2 1 482.09 485.46 18.01 o 5 2 1 894.52 887.25 34.63 o 6 2 1 2090.26 2178.12 62.43 o 7 2 1 164.41 155.75 29.99 o -7 3 1 2.86 1.45 23.36 o -6 3 1 47.72 37.49 17.64 o -5 3 1 390.79 400.77 18.38 o -4 3 1 161.42 166.40 11.15 o -3 3 1 79.43 91.85 10.20 o -2 3 1 9543.34 9029.82 120.63 o -1 3 1 379.44 446.50 13.21 o 0 3 1 279.48 333.77 12.55 o 1 3 1 160.44 162.90 11.51 o 2 3 1 12129.04 11842.91 156.54 o 3 3 1 345.01 289.37 13.62 o 4 3 1 9494.30 8942.95 123.10 o 5 3 1 1739.01 1809.30 56.54 o 6 3 1 2720.25 2760.43 73.64 o 7 3 1 483.58 495.07 41.52 o -7 4 1 1239.34 1237.16 51.64 o -6 4 1 373.96 343.95 25.24 o -5 4 1 1234.15 1250.41 35.67 o -4 4 1 3396.85 3521.42 67.36 o -3 4 1 123.82 116.82 8.87 o -2 4 1 145.86 142.57 10.48 o -1 4 1 199.01 232.39 10.82 o 0 4 1 19514.47 19876.83 352.05 o 1 4 1 47.18 58.33 10.07 o 2 4 1 555.85 586.27 16.50 o 3 4 1 8009.41 7672.75 105.57 o 4 4 1 458.10 469.59 21.75 o 5 4 1 1288.68 1248.35 36.10 o 6 4 1 539.77 503.34 31.07 o 7 4 1 200.79 205.61 34.91 o -7 5 1 154.28 155.21 25.57 o -6 5 1 877.72 907.61 32.81 o -5 5 1 211.97 182.87 21.19 o -4 5 1 515.14 471.77 21.18 o -3 5 1 753.85 910.88 42.76 o -2 5 1 1434.82 1515.97 32.25 o -1 5 1 924.24 940.93 21.77 o 0 5 1 1542.95 1567.89 27.70 o 1 5 1 0.13 11.45 7.69 o 2 5 1 64.29 85.77 13.16 o 3 5 1 8.78 -9.08 9.08 o 4 5 1 246.69 293.11 19.37 o 5 5 1 1084.66 1111.84 34.67 o 6 5 1 2851.66 2868.36 77.12 o 7 5 1 1678.04 1680.53 58.73 o -7 6 1 425.56 434.06 53.66 o -6 6 1 96.09 87.45 22.29 o -5 6 1 6440.10 6410.95 118.49 o -4 6 1 2243.93 2336.22 45.81 o -3 6 1 182.43 201.00 17.37 o -2 6 1 5293.01 5123.50 70.80 o -1 6 1 100.53 91.99 9.62 o 0 6 1 171.73 167.36 12.09 o 1 6 1 381.55 430.13 14.42 o 2 6 1 9616.88 9220.99 132.31 o 3 6 1 5666.97 5423.02 87.25 o 4 6 1 739.17 683.48 40.93 o 5 6 1 272.06 262.65 33.05 o 6 6 1 335.10 314.56 54.83 o 7 6 1 0.07 -19.92 19.92 o -7 7 1 10.19 39.48 36.28 o -6 7 1 212.35 252.00 22.97 o -5 7 1 697.37 766.26 38.21 o -4 7 1 99.59 67.99 15.08 o -3 7 1 4437.28 3810.67 483.58 o -2 7 1 7862.60 7797.26 104.19 o -1 7 1 1687.05 1681.68 30.66 o 0 7 1 15360.74 14480.13 261.68 o 1 7 1 3037.73 2965.21 51.77 o 2 7 1 336.37 334.39 17.59 o 3 7 1 1301.09 1274.64 29.16 o 4 7 1 2317.63 2452.36 56.35 o 5 7 1 1227.36 1189.54 39.13 o 6 7 1 82.41 114.91 48.47 o -7 8 1 466.82 404.67 59.58 o -6 8 1 447.14 411.28 25.92 o -5 8 1 1716.32 1822.54 48.63 o -4 8 1 2227.45 2203.81 45.85 o -3 8 1 1328.10 1320.27 30.45 o -2 8 1 3152.28 3147.91 53.88 o -1 8 1 2250.52 2251.45 38.64 o 0 8 1 1242.95 1293.56 26.57 o 1 8 1 5402.05 5193.49 75.98 o 2 8 1 1.04 -6.19 10.44 o 3 8 1 1361.05 1425.77 33.81 o 4 8 1 344.12 329.15 26.19 o 5 8 1 1114.14 1065.50 36.57 o 6 8 1 21.33 0.95 36.31 o -6 9 1 1286.28 1348.71 44.56 o -5 9 1 758.60 750.24 32.15 o -4 9 1 3387.31 3479.38 64.65 o -3 9 1 2484.87 2550.27 47.79 o -2 9 1 0.58 -12.36 16.16 o -1 9 1 0.81 -10.07 10.07 o 0 9 1 4026.27 3959.21 61.19 o 1 9 1 71.14 89.12 11.64 o 2 9 1 1901.52 1835.27 51.75 o 3 9 1 1108.35 1099.80 30.10 o 4 9 1 146.86 168.45 19.93 o 5 9 1 248.96 261.03 34.23 o 6 9 1 1368.05 1231.14 94.47 o -6 10 1 572.48 589.68 49.91 o -5 10 1 128.49 135.72 20.82 o -4 10 1 12.07 -18.23 20.78 o -3 10 1 42.63 38.49 17.48 o -2 10 1 306.41 287.48 17.06 o -1 10 1 1579.63 1559.68 31.86 o 0 10 1 2340.43 2314.72 41.10 o 1 10 1 20.34 19.17 15.40 o 2 10 1 9.18 -10.98 10.98 o 3 10 1 704.73 674.86 24.50 o 4 10 1 2559.29 2681.25 63.73 o 5 10 1 214.58 228.03 31.58 o 6 10 1 560.62 594.83 37.86 o -6 11 1 413.15 403.28 30.04 o -5 11 1 21.01 -19.91 19.91 o -4 11 1 484.61 458.92 26.52 o -3 11 1 743.49 736.72 24.62 o -2 11 1 11.27 3.78 11.83 o -1 11 1 1658.25 1610.63 37.62 o 0 11 1 30.47 19.06 22.02 o 1 11 1 1683.49 1681.29 38.72 o 2 11 1 2144.91 2127.39 45.73 o 3 11 1 0.11 -0.56 20.36 o 4 11 1 2600.06 2651.06 63.55 o 5 11 1 354.21 302.22 29.79 o -5 12 1 141.08 162.70 22.49 o -4 12 1 634.18 576.95 29.56 o -3 12 1 7.15 41.20 13.57 o -2 12 1 296.01 283.93 18.27 o -1 12 1 2287.92 2189.18 51.63 o 0 12 1 41.11 66.28 16.62 o 1 12 1 1842.78 1748.02 40.34 o 2 12 1 35.80 44.20 24.36 o 3 12 1 291.74 331.17 24.85 o 4 12 1 0.21 -34.56 34.56 o 5 12 1 3041.90 3117.19 74.63 o -5 13 1 1122.94 1084.09 42.44 o -4 13 1 918.57 864.56 36.77 o -3 13 1 3802.53 3765.20 71.53 o -2 13 1 573.97 637.82 34.85 o -1 13 1 674.99 663.08 25.29 o 0 13 1 86.81 88.25 15.61 o 1 13 1 2726.80 2565.51 52.95 o 2 13 1 217.23 201.78 17.08 o 3 13 1 232.98 182.15 21.41 o 4 13 1 2398.51 2490.57 64.26 o 5 13 1 41.83 157.19 23.69 o -4 14 1 49.53 61.41 34.92 o -3 14 1 1269.61 1317.55 37.81 o -2 14 1 283.99 261.47 22.28 o -1 14 1 5035.46 4915.29 87.41 o 0 14 1 437.88 464.99 32.55 o 1 14 1 1.63 13.63 17.53 o 2 14 1 636.69 660.71 27.38 o 3 14 1 355.15 363.11 26.68 o 4 14 1 11.67 -30.45 41.63 o -4 15 1 632.34 664.51 35.20 o -3 15 1 123.62 165.03 22.70 o -2 15 1 1226.66 1225.14 35.20 o -1 15 1 332.67 320.87 25.09 o 0 15 1 4.56 -23.95 23.95 o 1 15 1 257.05 284.53 20.46 o 2 15 1 18.09 22.68 33.06 o 3 15 1 276.06 227.74 24.33 o -3 16 1 2581.56 2560.44 66.18 o -2 16 1 200.94 175.44 26.27 o -1 16 1 1212.05 1156.55 46.51 o 0 16 1 2.13 8.39 19.19 o 1 16 1 10.72 6.10 26.38 o 2 16 1 212.22 225.93 28.80 o 3 16 1 1026.81 1019.36 42.54 o -2 17 1 1605.61 1612.08 56.39 o -1 17 1 161.97 189.33 24.33 o 0 17 1 9.83 -25.47 25.47 o 1 17 1 592.80 541.94 57.52 o 2 17 1 70.49 4.97 23.82 o -8 0 2 564.73 494.46 61.27 o -7 0 2 659.49 633.23 60.25 o -6 0 2 350.66 326.68 43.87 o -5 0 2 18.03 28.95 13.89 o -4 0 2 5795.55 5391.83 108.87 o -3 0 2 2863.86 2698.88 72.41 o -2 0 2 4326.26 4214.61 163.43 o -1 0 2 800.51 835.82 26.24 o 0 0 2 92.06 98.65 8.00 o 1 0 2 66.81 95.60 11.42 o 2 0 2 899.30 971.49 30.13 o 3 0 2 19.54 42.71 25.30 o 4 0 2 122.36 117.09 20.30 o 5 0 2 73.16 13.39 27.39 o 6 0 2 2394.74 2283.03 115.04 o 7 0 2 23.76 21.85 38.40 o -8 1 2 15.05 48.72 92.34 o -7 1 2 180.26 153.20 28.78 o -6 1 2 1371.08 1426.47 45.40 o -5 1 2 33.22 25.94 19.53 o -4 1 2 4612.67 4476.77 71.79 o -3 1 2 588.50 621.56 20.02 o -2 1 2 663.05 634.77 18.59 o -1 1 2 179.51 181.28 9.71 o 0 1 2 3422.79 3471.11 56.01 o 1 1 2 447.37 442.64 13.66 o 2 1 2 71.57 101.82 8.66 o 3 1 2 238.48 258.20 13.01 o 4 1 2 310.41 336.99 17.73 o 5 1 2 90.88 109.78 18.46 o 6 1 2 788.79 760.47 59.99 o 7 1 2 175.39 178.24 66.65 o -7 2 2 21.51 12.89 23.71 o -6 2 2 9110.83 9051.89 184.80 o -5 2 2 1239.70 1167.71 26.14 o -4 2 2 4072.83 3956.37 59.46 o -3 2 2 0.06 9.12 8.99 o -2 2 2 18293.21 18268.68 290.41 o -1 2 2 11095.45 11603.10 158.99 o 0 2 2 10615.17 10779.89 154.58 o 1 2 2 105.91 143.71 8.01 o 2 2 2 44.21 64.15 8.22 o 3 2 2 3796.74 3750.02 57.04 o 4 2 2 4885.45 4738.78 77.63 o 5 2 2 955.08 1014.49 46.86 o 6 2 2 12.11 57.12 20.03 o 7 2 2 409.28 331.00 38.45 o -7 3 2 1643.88 1696.84 80.93 o -6 3 2 914.12 930.01 31.82 o -5 3 2 4019.07 3902.58 67.36 o -4 3 2 5.40 21.54 8.57 o -3 3 2 0.42 -7.24 8.12 o -2 3 2 1087.62 1234.90 28.43 o -1 3 2 16830.37 16905.99 229.93 o 0 3 2 57370.94 55075.10 768.59 o 1 3 2 4916.72 4549.23 63.74 o 2 3 2 1291.39 1522.41 28.71 o 3 3 2 982.64 952.78 21.93 o 4 3 2 3101.75 2998.26 61.32 o 5 3 2 1936.54 2114.37 72.44 o 6 3 2 738.88 697.99 116.49 o 7 3 2 520.92 428.99 42.46 o -7 4 2 1496.47 1538.86 58.25 o -6 4 2 36.20 46.39 15.27 o -5 4 2 153.14 127.88 13.50 o -4 4 2 1.11 21.01 8.89 o -3 4 2 64.06 76.69 8.71 o -2 4 2 542.21 587.54 15.55 o -1 4 2 1549.40 1627.79 29.08 o 0 4 2 38079.45 36357.91 510.50 o 1 4 2 1010.16 977.01 22.41 o 2 4 2 23625.24 22767.56 295.49 o 3 4 2 5303.52 4979.17 71.79 o 4 4 2 12701.86 12142.60 204.57 o 5 4 2 16.81 18.60 24.58 o 6 4 2 385.86 427.15 49.27 o 7 4 2 43.20 8.05 35.93 o -7 5 2 3174.81 3474.44 90.10 o -6 5 2 272.59 230.75 21.12 o -5 5 2 913.75 921.01 27.32 o -4 5 2 2259.96 2282.28 49.29 o -3 5 2 310.26 260.92 16.20 o -2 5 2 5252.08 5360.87 79.13 o -1 5 2 1184.83 1224.98 25.75 o 0 5 2 1061.76 1079.36 23.93 o 1 5 2 804.39 754.99 25.13 o 2 5 2 59.55 43.16 9.63 o 3 5 2 29.06 47.14 12.11 o 4 5 2 650.54 543.77 28.69 o 5 5 2 0.03 -11.31 16.26 o 6 5 2 42.06 49.90 21.98 o 7 5 2 273.88 226.64 24.18 o -7 6 2 490.70 481.34 32.96 o -6 6 2 246.36 209.20 20.24 o -5 6 2 4743.99 4766.40 92.40 o -4 6 2 391.49 390.69 33.07 o -3 6 2 3175.04 3206.83 59.08 o -2 6 2 1749.74 1771.45 32.45 o -1 6 2 2580.96 2658.04 46.19 o 0 6 2 612.54 681.07 24.21 o 1 6 2 2565.13 2406.12 48.63 o 2 6 2 2546.29 2500.61 54.33 o 3 6 2 1810.05 1871.27 38.25 o 4 6 2 6040.67 5733.61 113.92 o 5 6 2 138.56 126.87 37.56 o 6 6 2 164.30 114.55 54.67 o -7 7 2 811.50 804.95 50.97 o -6 7 2 169.03 169.81 20.58 o -5 7 2 62.77 78.73 16.29 o -4 7 2 14.05 20.84 11.75 o -3 7 2 3637.38 3609.30 59.92 o -2 7 2 104.37 149.61 10.75 o -1 7 2 4331.77 4371.27 64.64 o 0 7 2 1317.75 1368.99 26.78 o 1 7 2 547.70 497.49 17.81 o 2 7 2 1117.06 1056.88 27.52 o 3 7 2 4.11 -10.11 10.11 o 4 7 2 154.66 89.93 27.08 o 5 7 2 260.38 267.30 22.18 o 6 7 2 1740.98 1695.15 57.93 o -7 8 2 420.09 366.57 33.12 o -6 8 2 1686.88 1784.45 50.53 o -5 8 2 560.24 546.18 30.99 o -4 8 2 1293.63 1243.47 31.94 o -3 8 2 900.74 916.36 25.27 o -2 8 2 5673.37 5528.89 84.25 o -1 8 2 171.90 154.20 12.08 o 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