#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/38/2213890.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_2213890_Fobs loop_ _publ_author_name 'How, Fiona N.-F.' 'Watkin, David J.' 'Crouse, Karen A.' 'Tahir, M. Ibrahim M.' _publ_section_title ; 2,5-Bis(2-naphthylmethylsulfanyl)-1-thia-3,4-diazacyclopenta-2,5-diene ; _journal_coeditor_code LH2391 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2913 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yab' _symmetry_space_group_name_H-M 'P 1 21/a 1' _audit_creation_date 07-03-06 _audit_creation_method CRYSTALS _cell_angle_alpha 90 _cell_angle_beta 93.2975(7) _cell_angle_gamma 90 _cell_length_a 8.20950(10) _cell_length_b 12.9738(2) _cell_length_c 18.8054(3) _[local]_cod_data_source_file lh2391Isup2.hkl _[local]_cod_data_source_block I loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_calc _refln_F_squared_sigma _refln_observed_status 4 0 0 2879.40 2816.17 45.50 o 6 0 0 1182.80 1144.70 21.40 o 8 0 0 484.00 490.73 14.70 o 10 0 0 12.50 16.64 3.30 o 2 1 0 4658.05 4978.51 87.04 o 3 1 0 79.15 75.88 1.45 o 4 1 0 194.00 190.93 3.35 o 5 1 0 859.35 974.26 14.10 o 6 1 0 1387.65 1356.29 24.43 o 7 1 0 8.45 3.57 1.45 o 8 1 0 233.20 226.59 7.03 o 9 1 0 12.90 19.88 3.47 o 10 1 0 455.70 428.52 19.59 o 2 2 0 4808.95 4559.91 74.89 o 3 2 0 495.80 453.94 8.75 o 4 2 0 9.50 9.05 0.81 o 5 2 0 679.90 678.70 10.95 o 6 2 0 77.15 81.56 2.06 o 7 2 0 212.90 217.62 5.97 o 8 2 0 105.85 112.25 4.29 o 9 2 0 9.65 9.86 3.46 o 10 2 0 74.75 69.27 6.61 o 1 3 0 38.05 32.82 0.95 o 2 3 0 2926.90 3026.00 54.59 o 3 3 0 2237.55 2196.67 34.63 o 4 3 0 821.70 860.00 18.29 o 5 3 0 2415.75 2306.98 44.60 o 6 3 0 101.45 118.25 3.17 o 7 3 0 1059.20 1039.09 26.89 o 8 3 0 0.20 0.04 2.66 o 9 3 0 661.40 633.37 18.96 o 10 3 0 3.85 4.29 3.15 o 0 4 0 317.40 320.74 8.65 o 1 4 0 7472.70 7718.96 151.60 o 2 4 0 13.50 38.14 0.76 o 3 4 0 9.85 17.63 0.80 o 4 4 0 2250.20 2155.22 35.61 o 5 4 0 68.85 67.72 1.77 o 6 4 0 178.50 193.27 4.10 o 7 4 0 5.80 5.09 1.55 o 8 4 0 0.50 0.11 1.65 o 9 4 0 72.60 72.77 4.30 o 10 4 0 176.40 157.96 8.70 o 1 5 0 232.95 241.16 4.87 o 2 5 0 41.30 43.96 1.16 o 3 5 0 3928.55 3739.87 72.28 o 4 5 0 1753.00 1706.83 29.26 o 5 5 0 21.90 20.79 1.15 o 6 5 0 1003.75 992.10 18.33 o 7 5 0 79.50 77.38 3.14 o 8 5 0 5.75 5.29 2.10 o 9 5 0 24.25 28.27 2.80 o 10 5 0 22.90 24.05 3.60 o 0 6 0 9.70 3.64 1.18 o 1 6 0 5486.80 5521.94 98.66 o 2 6 0 475.50 483.14 9.08 o 3 6 0 289.45 247.90 5.56 o 4 6 0 4121.20 3926.90 69.86 o 5 6 0 99.05 103.03 2.61 o 6 6 0 -0.75 0.34 1.91 o 7 6 0 811.20 783.91 31.67 o 8 6 0 29.90 38.88 2.79 o 9 6 0 15.35 13.70 5.41 o 10 6 0 7.60 2.78 3.10 o 1 7 0 867.70 911.08 16.60 o 2 7 0 4269.95 4171.75 79.55 o 3 7 0 925.35 924.20 19.12 o 4 7 0 76.65 95.50 2.60 o 5 7 0 569.65 562.37 12.16 o 6 7 0 1907.10 1852.19 47.14 o 7 7 0 0.15 1.30 1.47 o 8 7 0 -4.00 0.03 2.72 o 9 7 0 255.20 270.20 12.53 o 0 8 0 2.90 8.15 1.06 o 1 8 0 90.80 96.19 2.51 o 2 8 0 204.40 242.17 4.18 o 3 8 0 18.85 17.27 1.14 o 4 8 0 210.70 218.73 6.08 o 5 8 0 108.55 112.48 3.79 o 6 8 0 133.35 141.06 6.32 o 7 8 0 172.60 157.38 8.26 o 8 8 0 93.65 93.41 5.64 o 9 8 0 58.60 68.33 3.80 o 1 9 0 1477.45 1442.59 28.19 o 2 9 0 1.00 0.01 1.39 o 3 9 0 260.25 280.55 6.11 o 4 9 0 332.60 342.83 11.48 o 5 9 0 968.40 950.59 16.70 o 6 9 0 748.30 730.52 29.74 o 7 9 0 5.20 6.18 2.86 o 8 9 0 837.25 798.00 35.57 o 9 9 0 48.10 53.60 4.20 o 0 10 0 3042.15 3092.81 118.24 o 1 10 0 557.35 595.49 12.02 o 2 10 0 0.40 2.91 1.04 o 3 10 0 2361.20 2348.23 33.20 o 4 10 0 38.40 45.38 2.00 o 5 10 0 763.90 744.54 17.10 o 6 10 0 5.40 6.22 1.30 o 7 10 0 7.70 10.18 1.60 o 8 10 0 111.50 107.07 5.00 o 1 11 0 0.90 0.25 1.52 o 2 11 0 103.90 108.14 2.30 o 3 11 0 246.30 236.77 4.50 o 4 11 0 145.30 149.05 4.20 o 5 11 0 93.90 92.84 4.30 o 6 11 0 45.00 44.83 2.10 o 7 11 0 189.70 167.65 8.80 o 8 11 0 175.40 197.86 7.10 o 0 12 0 1077.60 1083.32 26.70 o 1 12 0 103.60 120.84 2.80 o 2 12 0 97.80 100.05 2.50 o 3 12 0 25.00 30.84 1.10 o 4 12 0 26.40 29.45 1.60 o 5 12 0 262.10 274.70 9.00 o 6 12 0 -1.00 0.39 2.80 o 7 12 0 4.40 6.14 2.50 o 1 13 0 9.20 4.57 1.30 o 2 13 0 4.80 3.78 0.90 o 3 13 0 518.70 495.82 11.00 o 4 13 0 356.90 370.04 8.90 o 5 13 0 84.60 95.96 3.10 o 6 13 0 57.10 60.26 3.40 o 0 14 0 53.10 46.69 3.10 o 1 14 0 7.90 7.47 1.30 o 2 14 0 1033.70 1001.22 22.20 o 3 14 0 496.30 449.82 10.90 o 4 14 0 3.00 4.78 1.30 o 5 14 0 82.10 81.97 3.10 o 6 14 0 66.00 83.03 4.30 o 1 15 0 51.90 57.02 2.30 o 2 15 0 305.00 285.27 8.80 o 3 15 0 0.60 1.18 2.17 o 4 15 0 3.50 4.50 2.10 o 5 15 0 94.50 112.88 4.60 o 0 16 0 221.90 208.60 10.50 o 1 16 0 514.60 518.87 15.70 o 2 16 0 254.70 244.43 8.00 o 3 16 0 20.30 28.64 2.50 o -10 0 1 1117.10 1030.10 43.00 o -8 0 1 14.40 17.73 2.40 o -6 0 1 26.90 15.19 1.50 o -4 0 1 79.00 67.96 1.80 o 2 0 1 4795.70 5437.78 118.60 o 4 0 1 1136.90 1153.95 17.50 o 6 0 1 5.20 10.41 1.00 o 8 0 1 210.50 213.52 7.30 o 10 0 1 446.50 426.96 14.60 o -10 1 1 -6.05 1.46 4.60 o -9 1 1 484.25 458.64 20.76 o -8 1 1 70.80 82.56 3.37 o -7 1 1 35.40 35.26 1.90 o -6 1 1 24.90 27.79 1.30 o -5 1 1 331.50 374.99 5.85 o -4 1 1 862.65 884.35 13.95 o -3 1 1 4.95 5.59 0.55 o -2 1 1 1077.70 1229.95 19.99 o 3 1 1 2826.95 2894.82 40.82 o 4 1 1 939.20 874.98 14.22 o 5 1 1 1414.35 1387.98 23.67 o 6 1 1 404.45 435.79 7.96 o 7 1 1 -0.40 0.12 1.25 o 8 1 1 1157.75 1126.17 29.59 o 9 1 1 88.10 82.00 5.06 o 10 1 1 46.90 50.11 5.07 o -10 2 1 91.50 112.31 5.93 o -9 2 1 -2.30 0.19 2.68 o -8 2 1 1494.40 1451.72 36.82 o -7 2 1 1431.85 1352.66 30.63 o -6 2 1 125.45 122.36 3.13 o -5 2 1 657.70 751.34 11.79 o -4 2 1 95.95 124.91 1.97 o -3 2 1 251.40 297.15 4.63 o -2 2 1 508.35 496.32 7.90 o 2 2 1 755.85 746.28 12.15 o 3 2 1 1462.10 1510.99 22.85 o 4 2 1 5107.45 5194.27 73.77 o 5 2 1 3536.40 3449.18 54.37 o 6 2 1 27.25 29.55 1.35 o 7 2 1 316.95 342.98 7.41 o 8 2 1 84.95 89.91 5.49 o 9 2 1 1.75 0.01 2.98 o 10 2 1 26.90 28.73 5.03 o -10 3 1 43.20 47.77 5.10 o -9 3 1 2.45 1.48 2.80 o -8 3 1 116.40 125.71 4.20 o -7 3 1 882.75 882.98 19.78 o -6 3 1 607.85 614.35 13.61 o -5 3 1 638.00 618.31 10.83 o -4 3 1 673.20 653.66 12.67 o -3 3 1 885.15 916.38 13.93 o -2 3 1 5701.20 5514.73 98.16 o -1 3 1 4316.00 4515.08 94.48 o 3 3 1 2856.70 2826.42 47.71 o 4 3 1 464.60 434.65 9.93 o 5 3 1 356.20 380.17 6.98 o 6 3 1 74.15 83.26 3.55 o 7 3 1 719.55 682.11 18.54 o 8 3 1 9.20 7.73 2.59 o 9 3 1 195.95 208.22 8.95 o 10 3 1 27.70 33.93 3.51 o -10 4 1 41.10 34.47 4.90 o -9 4 1 202.25 207.07 7.75 o -8 4 1 187.40 205.90 5.86 o -7 4 1 2.05 2.82 2.40 o -6 4 1 537.15 542.48 10.79 o -5 4 1 19.55 22.16 1.00 o -4 4 1 42.35 16.96 1.30 o -3 4 1 2246.60 2085.07 37.42 o -2 4 1 118.45 113.80 2.31 o -1 4 1 1380.40 1427.59 27.33 o 0 4 1 367.50 409.03 7.62 o 1 4 1 67.00 59.99 1.82 o 2 4 1 2327.95 2411.05 40.41 o 3 4 1 3573.40 3448.35 58.04 o 4 4 1 714.50 692.44 11.50 o 5 4 1 433.80 461.20 7.19 o 6 4 1 835.95 841.57 14.79 o 7 4 1 259.35 273.92 6.55 o 8 4 1 218.80 229.27 6.98 o 9 4 1 721.35 700.58 22.75 o 10 4 1 32.40 47.84 3.60 o -10 5 1 1.70 3.24 2.90 o -9 5 1 -1.55 0.33 6.28 o -8 5 1 4.50 7.40 2.20 o -7 5 1 1109.40 1080.11 39.94 o -6 5 1 1037.05 1023.28 21.68 o -5 5 1 3412.60 3268.08 61.74 o -4 5 1 50.60 35.99 1.35 o -3 5 1 101.00 133.16 2.65 o -2 5 1 2171.25 2098.51 40.45 o -1 5 1 2894.90 2948.20 55.78 o 0 5 1 3.20 2.23 0.55 o 1 5 1 2337.80 2413.47 44.12 o 2 5 1 38.50 49.46 1.10 o 3 5 1 251.65 220.03 5.30 o 4 5 1 1757.55 1573.55 29.48 o 5 5 1 283.50 284.84 5.02 o 6 5 1 696.35 698.72 13.27 o 7 5 1 1982.85 1886.35 44.44 o 8 5 1 111.45 124.93 5.35 o 9 5 1 407.45 408.71 18.81 o 10 5 1 72.70 61.42 5.80 o -10 6 1 72.60 80.13 5.10 o -9 6 1 945.95 940.87 42.13 o -8 6 1 113.70 122.78 4.85 o -7 6 1 41.40 34.76 24.43 o -6 6 1 1.35 4.96 1.88 o -5 6 1 71.90 78.35 2.41 o -4 6 1 82.90 68.53 2.14 o -3 6 1 780.05 795.06 14.07 o -2 6 1 4.25 2.15 0.71 o -1 6 1 593.50 612.05 11.16 o 0 6 1 308.60 284.19 7.10 o 1 6 1 871.85 850.80 15.84 o 2 6 1 3901.95 3906.45 72.77 o 3 6 1 11.10 4.06 1.18 o 4 6 1 597.55 592.62 10.24 o 5 6 1 335.95 366.14 6.63 o 6 6 1 2796.35 2725.48 73.92 o 7 6 1 15.40 21.54 1.90 o 8 6 1 153.10 158.66 5.83 o 9 6 1 11.90 6.28 3.80 o 10 6 1 71.40 79.06 4.70 o -9 7 1 90.35 100.11 7.40 o -8 7 1 208.05 192.25 9.00 o -7 7 1 125.55 126.10 4.55 o -6 7 1 172.50 188.83 5.32 o -5 7 1 11.20 11.63 1.24 o -4 7 1 643.55 679.13 12.39 o -3 7 1 11.85 8.96 0.91 o -2 7 1 59.00 67.45 1.71 o -1 7 1 3426.80 3389.00 65.44 o 0 7 1 301.55 270.88 7.08 o 1 7 1 -0.80 0.00 0.62 o 2 7 1 91.70 106.42 2.22 o 3 7 1 246.75 288.85 4.95 o 4 7 1 40.80 41.39 1.55 o 5 7 1 9.90 6.74 1.16 o 6 7 1 4294.50 4020.63 134.40 o 7 7 1 112.80 107.25 4.27 o 8 7 1 7.55 5.45 3.09 o 9 7 1 20.95 18.87 16.87 o -9 8 1 4.30 3.16 2.70 o -8 8 1 307.70 306.70 12.34 o -7 8 1 48.35 50.60 3.86 o -6 8 1 741.75 721.93 25.86 o -5 8 1 6.10 3.73 2.21 o -4 8 1 3791.95 3819.83 89.55 o -3 8 1 1563.85 1616.36 31.87 o -2 8 1 514.95 483.70 10.17 o -1 8 1 329.20 282.02 6.95 o 0 8 1 101.45 129.34 2.83 o 1 8 1 542.35 545.86 10.34 o 2 8 1 918.55 882.89 17.85 o 3 8 1 204.85 225.49 4.57 o 4 8 1 4665.40 4529.59 112.05 o 5 8 1 1026.60 1000.73 24.29 o 6 8 1 -2.15 1.27 2.06 o 7 8 1 5.80 4.83 2.62 o 8 8 1 47.65 52.31 4.21 o 9 8 1 168.80 156.42 8.50 o -9 9 1 185.90 178.10 9.00 o -8 9 1 40.55 48.77 4.83 o -7 9 1 120.90 124.59 6.40 o -6 9 1 794.80 768.69 15.80 o -5 9 1 0.80 5.22 1.61 o -4 9 1 730.10 749.54 14.10 o -3 9 1 141.95 140.87 3.73 o -2 9 1 1741.65 1694.87 34.27 o -1 9 1 2299.05 2271.26 47.55 o 0 9 1 123.40 104.11 3.30 o 1 9 1 625.45 640.79 12.63 o 2 9 1 85.05 86.07 2.16 o 3 9 1 940.30 973.73 21.64 o 4 9 1 10.85 16.70 2.25 o 5 9 1 1035.55 1020.72 36.82 o 6 9 1 247.10 253.71 11.10 o 7 9 1 48.50 49.81 4.15 o 8 9 1 12.40 19.41 3.76 o 9 9 1 181.60 199.33 7.50 o -8 10 1 51.20 71.50 3.30 o -7 10 1 50.20 51.87 2.50 o -6 10 1 18.60 16.62 1.60 o -5 10 1 595.30 604.30 15.00 o -4 10 1 195.30 215.61 5.00 o -3 10 1 441.80 443.87 8.10 o -2 10 1 161.90 190.83 6.82 o -1 10 1 614.75 659.00 14.16 o 0 10 1 121.85 121.76 3.67 o 1 10 1 672.80 685.51 16.36 o 2 10 1 262.15 262.64 7.24 o 3 10 1 466.20 463.98 7.00 o 4 10 1 2.80 1.89 1.30 o 5 10 1 42.30 41.52 2.40 o 6 10 1 177.40 162.41 4.40 o 7 10 1 205.60 218.02 8.30 o 8 10 1 116.20 126.16 6.10 o -8 11 1 23.00 25.61 2.80 o -7 11 1 37.70 45.87 3.30 o -6 11 1 158.20 160.38 4.40 o -5 11 1 220.10 238.20 6.50 o -4 11 1 712.00 700.29 16.10 o -3 11 1 3.20 4.42 0.80 o -2 11 1 6.50 13.40 1.49 o -1 11 1 193.20 215.25 3.80 o 0 11 1 3274.30 3214.68 70.10 o 1 11 1 411.00 441.49 7.20 o 2 11 1 22.50 25.74 1.00 o 3 11 1 32.30 38.09 1.00 o 4 11 1 403.60 415.25 9.20 o 5 11 1 11.00 14.58 1.70 o 6 11 1 27.60 34.80 2.10 o 7 11 1 4.20 3.36 1.70 o 8 11 1 284.40 256.75 10.40 o -7 12 1 131.60 136.69 6.80 o -6 12 1 362.50 353.80 10.40 o -5 12 1 639.00 593.13 16.70 o -4 12 1 2.10 2.67 1.00 o -3 12 1 2.30 1.78 0.90 o -2 12 1 8.00 8.54 0.90 o -1 12 1 117.60 103.83 2.90 o 0 12 1 132.50 144.80 2.80 o 1 12 1 1475.40 1430.69 28.20 o 2 12 1 106.80 114.27 2.90 o 3 12 1 1027.30 983.42 20.00 o 4 12 1 304.40 323.67 9.30 o 5 12 1 402.40 396.97 13.60 o 6 12 1 252.60 227.32 7.40 o 7 12 1 165.60 165.76 7.20 o -7 13 1 366.30 370.55 25.30 o -6 13 1 199.40 203.18 7.70 o -5 13 1 238.50 242.21 7.10 o -4 13 1 30.00 32.77 1.90 o -3 13 1 433.80 403.16 9.80 o -2 13 1 47.90 53.02 1.80 o -1 13 1 12.70 12.85 1.10 o 0 13 1 524.80 511.64 11.60 o 1 13 1 321.40 304.15 7.30 o 2 13 1 47.80 58.50 1.80 o 3 13 1 69.90 76.25 2.30 o 4 13 1 93.80 96.34 3.10 o 5 13 1 61.00 69.69 3.00 o 6 13 1 6.70 6.67 1.80 o -6 14 1 3.70 1.61 3.10 o -5 14 1 27.20 26.63 2.10 o -4 14 1 259.70 256.69 7.40 o -3 14 1 421.20 410.48 10.80 o -2 14 1 471.30 468.02 11.60 o -1 14 1 78.70 84.45 2.60 o 0 14 1 159.60 162.92 4.40 o 1 14 1 0.10 0.46 0.70 o 2 14 1 3.10 2.87 1.10 o 3 14 1 274.00 273.21 6.40 o 4 14 1 541.90 514.99 16.40 o 5 14 1 721.50 669.67 26.30 o 6 14 1 -4.00 0.03 2.50 o -5 15 1 1.60 4.24 3.10 o -4 15 1 17.70 25.95 1.90 o -3 15 1 120.50 115.54 4.20 o -2 15 1 891.50 828.82 30.20 o -1 15 1 468.60 470.70 11.60 o 0 15 1 99.40 95.30 3.30 o 1 15 1 99.80 96.12 3.20 o 2 15 1 652.50 643.82 18.70 o 3 15 1 1.30 2.89 1.30 o 4 15 1 19.30 16.07 2.60 o 5 15 1 1.80 10.95 2.30 o -3 16 1 113.00 131.45 5.40 o -2 16 1 1.30 5.96 1.50 o -1 16 1 59.20 66.48 2.70 o 0 16 1 2.80 2.03 1.60 o 1 16 1 1.60 3.85 2.40 o 2 16 1 30.60 39.54 3.00 o 3 16 1 121.00 112.53 5.90 o 0 17 1 182.40 197.59 9.60 o -10 0 2 30.30 27.65 4.10 o -8 0 2 6.10 12.79 1.70 o -6 0 2 158.50 171.04 3.40 o -4 0 2 661.90 771.14 10.30 o 2 0 2 12.50 2.01 0.50 o 4 0 2 349.60 402.09 5.70 o 6 0 2 262.20 280.86 5.10 o 8 0 2 4150.20 3846.14 118.10 o 10 0 2 31.10 43.73 3.20 o -10 1 2 350.65 348.68 17.47 o -9 1 2 28.65 34.07 4.04 o -8 1 2 345.85 337.05 9.15 o -7 1 2 94.40 107.17 3.11 o -6 1 2 566.60 527.10 11.13 o -5 1 2 9446.30 9275.14 274.40 o -4 1 2 191.30 180.98 3.56 o -3 1 2 165.35 164.17 3.25 o 2 1 2 570.20 606.63 8.40 o 3 1 2 1747.40 1780.75 25.71 o 4 1 2 271.00 261.99 4.40 o 5 1 2 64.15 60.62 1.71 o 6 1 2 79.75 81.44 2.30 o 7 1 2 1240.85 1225.97 27.35 o 8 1 2 277.60 269.34 8.28 o 9 1 2 8.30 5.17 4.23 o 10 1 2 7.45 9.74 4.22 o -10 2 2 213.80 214.79 10.75 o -9 2 2 269.95 248.21 8.36 o -8 2 2 -0.60 2.53 1.42 o -7 2 2 1424.95 1416.90 30.43 o -6 2 2 1714.35 1702.18 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