#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2215396.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_2215396_Fobs loop_ _publ_author_name 'Sadr, Moayad Hossaini' 'Khalilizadeh, Zahra' 'Tiekink, Edward R. T.' _publ_section_title ; N-Phenylindazole-1-thiocarboxamide ; _journal_coeditor_code BV2071 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4126 _journal_volume 63 _journal_year 2007 _space_group_IT_number 5 _symmetry_space_group_name_Hall 'C 2y' _symmetry_space_group_name_H-M 'C 1 2 1' _cell_angle_alpha 90.000 _cell_angle_beta 121.110 _cell_angle_gamma 90.000 _cell_length_a 20.4081 _cell_length_b 5.6899 _cell_length_c 11.9492 _exptl_crystal_F_000 528.00 _reflns_d_resolution_high 0.7964 _[local]_cod_data_source_file bv2071Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' _1a' _shelx_refln_list_code 4 _shelx_f_calc_maximum 158.68 _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' 'x+1/2, y+1/2, z' '-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 1 -7 0 10.62 12.59 2.49 o 3 -7 0 7.01 9.46 2.25 o 0 -6 0 559.95 565.08 27.07 o 2 -6 0 73.54 73.05 3.41 o 4 -6 0 407.35 409.99 7.78 o 6 -6 0 5.56 7.80 3.09 o 8 -6 0 87.76 72.46 9.37 o 10 -6 0 267.80 262.21 10.57 o 1 -5 0 2325.03 2534.54 26.49 o 3 -5 0 483.33 481.42 8.96 o 5 -5 0 433.73 426.94 9.36 o 7 -5 0 112.84 90.81 6.77 o 9 -5 0 39.38 39.78 2.93 o 11 -5 0 134.62 136.42 9.51 o 13 -5 0 635.54 610.66 15.59 o 15 -5 0 66.64 59.28 7.36 o 0 -4 0 1785.53 1854.75 21.32 o 2 -4 0 510.07 496.82 7.44 o 4 -4 0 1439.39 1497.68 19.98 o 6 -4 0 221.75 217.57 4.41 o 8 -4 0 637.18 621.69 6.42 o 10 -4 0 1750.44 1792.72 29.24 o 12 -4 0 401.39 421.80 9.40 o 14 -4 0 176.72 179.69 7.46 o 16 -4 0 55.51 64.31 4.97 o 18 -4 0 9.20 3.84 1.49 o 1 -3 0 1136.61 1081.89 10.71 o 3 -3 0 1552.24 1566.16 18.14 o 5 -3 0 202.70 171.54 3.54 o 7 -3 0 187.43 189.55 3.76 o 9 -3 0 148.44 153.96 4.06 o 11 -3 0 617.50 595.14 11.59 o 13 -3 0 323.71 331.90 8.79 o 15 -3 0 573.85 591.75 15.91 o 17 -3 0 274.90 250.80 9.66 o 19 -3 0 106.17 86.47 8.91 o 0 -2 0 2231.74 2051.47 23.20 o 2 -2 0 3265.59 3141.65 39.49 o 4 -2 0 1380.63 1361.84 15.36 o 6 -2 0 87.32 61.08 1.69 o 8 -2 0 699.91 695.88 14.30 o 10 -2 0 595.78 604.01 8.10 o 12 -2 0 625.91 605.88 11.82 o 14 -2 0 75.65 72.93 5.46 o 16 -2 0 551.86 593.84 14.96 o 18 -2 0 210.49 229.98 11.90 o 20 -2 0 39.61 37.26 4.40 o 1 -1 0 1288.76 1205.42 20.39 o 3 -1 0 25056.56 24811.91 181.64 o 5 -1 0 7830.06 7854.87 58.60 o 7 -1 0 1143.81 1176.93 12.60 o 9 -1 0 2047.49 2234.99 20.24 o 11 -1 0 821.03 790.75 10.01 o 13 -1 0 1454.07 1457.84 17.25 o 15 -1 0 131.30 146.43 5.61 o 17 -1 0 555.90 548.41 16.05 o 19 -1 0 136.47 127.68 6.00 o 21 -1 0 1.88 5.00 2.25 o 2 0 0 3541.20 3472.39 37.29 o 4 0 0 992.43 1083.20 10.52 o 6 0 0 302.95 317.73 5.11 o 8 0 0 377.52 352.25 5.56 o 10 0 0 1131.83 1094.84 14.05 o 12 0 0 345.71 333.04 9.89 o 14 0 0 2725.80 2854.33 35.06 o 16 0 0 133.84 126.32 7.63 o 18 0 0 3.40 -3.52 6.98 o 20 0 0 278.80 247.36 31.39 o 1 1 0 1333.98 1258.50 15.13 o 3 1 0 25179.49 24791.00 350.51 o 5 1 0 7804.67 7825.43 52.92 o 7 1 0 1142.04 1199.21 9.37 o 9 1 0 2055.36 2249.46 18.94 o 11 1 0 833.94 807.55 12.16 o 13 1 0 1429.95 1425.52 20.02 o 15 1 0 122.34 127.87 8.46 o 17 1 0 572.36 569.13 15.44 o 19 1 0 132.20 114.39 9.40 o 21 1 0 1.79 10.55 7.15 o 0 2 0 2209.35 1995.45 22.61 o 2 2 0 3277.83 3191.75 33.47 o 4 2 0 1409.26 1439.84 18.01 o 6 2 0 90.98 60.85 2.69 o 8 2 0 696.73 693.96 12.84 o 10 2 0 611.34 625.05 23.17 o 12 2 0 635.61 615.60 14.55 o 14 2 0 76.59 78.83 8.98 o 16 2 0 544.74 553.20 19.96 o 18 2 0 209.89 212.01 11.36 o 20 2 0 38.22 43.30 8.16 o 1 3 0 1146.01 1076.54 11.20 o 3 3 0 1526.10 1558.47 32.43 o 5 3 0 208.49 173.61 6.65 o 7 3 0 188.25 195.43 6.34 o 9 3 0 143.37 150.65 5.03 o 11 3 0 593.23 575.11 17.14 o 13 3 0 310.94 323.33 15.30 o 15 3 0 588.97 599.76 15.81 o 17 3 0 275.19 298.39 13.95 o 19 3 0 110.74 116.93 16.21 o 2 4 0 516.18 482.55 6.45 o 4 4 0 1432.12 1477.48 22.81 o 6 4 0 225.53 229.07 5.94 o 8 4 0 630.57 593.40 8.97 o 10 4 0 1728.34 1751.20 56.11 o 12 4 0 412.72 450.36 10.06 o 14 4 0 173.91 168.47 14.67 o 16 4 0 57.66 65.71 9.11 o 18 4 0 9.75 8.35 4.36 o 3 5 0 475.22 463.89 9.43 o 5 5 0 440.62 432.96 13.55 o 7 5 0 112.37 95.23 9.49 o 9 5 0 38.42 32.45 5.74 o 11 5 0 130.40 124.64 6.75 o 13 5 0 630.54 590.31 26.83 o 15 5 0 67.03 84.74 12.95 o -5 -7 1 37.70 25.52 3.72 o -3 -7 1 11.29 6.84 2.17 o -1 -7 1 244.12 248.25 7.95 o 1 -7 1 653.96 758.49 31.23 o 3 -7 1 142.86 144.67 8.51 o -12 -6 1 91.34 83.70 7.60 o -10 -6 1 141.58 126.67 7.79 o -8 -6 1 17.16 14.33 3.22 o -6 -6 1 260.99 255.60 11.37 o -4 -6 1 455.63 469.56 7.72 o -2 -6 1 57.44 53.96 3.08 o 0 -6 1 260.03 260.31 5.63 o 2 -6 1 293.50 279.09 10.51 o 4 -6 1 298.82 321.96 12.12 o 6 -6 1 112.80 112.59 7.10 o 8 -6 1 59.18 63.58 5.31 o 10 -6 1 38.49 26.92 4.32 o -15 -5 1 31.62 30.09 4.18 o -13 -5 1 557.71 598.05 11.28 o -11 -5 1 488.58 483.38 12.98 o -9 -5 1 70.56 69.21 3.86 o -7 -5 1 189.63 180.59 8.20 o -5 -5 1 329.81 346.55 10.37 o -3 -5 1 211.13 197.24 5.90 o -1 -5 1 74.56 73.83 5.03 o 1 -5 1 385.19 414.79 7.11 o 3 -5 1 400.14 393.12 8.85 o 5 -5 1 26.00 23.28 2.43 o 7 -5 1 666.33 703.09 14.52 o 9 -5 1 14.69 15.99 2.30 o 11 -5 1 261.90 269.20 6.12 o 13 -5 1 385.75 357.79 38.52 o -18 -4 1 30.09 23.26 2.93 o -16 -4 1 430.29 439.82 10.76 o -14 -4 1 598.67 568.29 12.84 o -12 -4 1 764.01 772.25 11.89 o -10 -4 1 500.88 526.28 8.39 o -8 -4 1 151.23 145.65 7.71 o -6 -4 1 268.92 248.80 5.40 o -4 -4 1 353.67 362.39 10.28 o -2 -4 1 35.07 46.72 4.35 o 0 -4 1 441.40 443.12 9.58 o 2 -4 1 1492.75 1599.47 19.06 o 4 -4 1 1869.12 1860.02 40.79 o 6 -4 1 167.71 161.90 4.86 o 8 -4 1 307.30 281.98 9.26 o 10 -4 1 161.21 159.98 4.34 o 12 -4 1 207.33 190.82 6.24 o 14 -4 1 147.68 136.30 7.29 o 16 -4 1 129.52 100.81 10.13 o -19 -3 1 57.98 48.85 5.15 o -17 -3 1 59.04 48.13 3.45 o -15 -3 1 10.84 8.75 1.96 o -13 -3 1 388.82 397.38 12.43 o -11 -3 1 1452.00 1478.39 19.23 o -9 -3 1 4031.79 4197.51 31.21 o -7 -3 1 757.21 744.77 9.02 o -5 -3 1 2508.48 2741.80 29.38 o -3 -3 1 1281.63 1392.55 16.54 o -1 -3 1 1460.89 1533.81 11.60 o 1 -3 1 478.83 409.83 5.68 o 3 -3 1 2398.76 2445.83 48.59 o 5 -3 1 2115.63 2169.95 25.37 o 7 -3 1 846.35 808.93 7.72 o 9 -3 1 425.96 417.88 7.31 o 11 -3 1 381.81 358.17 14.72 o 13 -3 1 431.39 414.68 12.98 o 15 -3 1 1.62 6.97 1.87 o 17 -3 1 476.19 489.82 15.05 o -20 -2 1 56.58 37.10 4.08 o -18 -2 1 54.92 34.85 4.33 o -16 -2 1 161.90 147.49 6.71 o -14 -2 1 1524.93 1581.18 19.22 o -12 -2 1 312.52 312.22 20.35 o -10 -2 1 623.69 610.51 8.11 o -8 -2 1 10699.01 11935.11 105.73 o -6 -2 1 4419.04 4515.23 34.55 o -4 -2 1 2760.89 2981.90 23.22 o -2 -2 1 578.87 548.07 5.96 o 0 -2 1 4511.88 4434.97 89.32 o 2 -2 1 3541.06 3390.33 38.30 o 4 -2 1 3015.71 3170.27 24.09 o 6 -2 1 4551.54 4940.74 31.87 o 8 -2 1 170.41 156.93 10.22 o 10 -2 1 154.69 155.12 9.76 o 12 -2 1 52.34 50.95 5.97 o 14 -2 1 767.55 768.05 12.77 o 16 -2 1 999.86 1088.49 20.68 o 18 -2 1 102.58 108.38 7.53 o 20 -2 1 65.05 60.16 12.20 o -21 -1 1 144.86 141.99 17.63 o -19 -1 1 186.72 186.43 8.01 o -17 -1 1 729.29 747.87 28.85 o -15 -1 1 690.29 705.46 9.68 o -13 -1 1 731.92 775.91 9.01 o -11 -1 1 1634.06 1652.62 16.90 o -9 -1 1 408.74 399.10 7.40 o -7 -1 1 479.16 453.57 7.90 o -5 -1 1 11869.56 11960.92 64.94 o -3 -1 1 5392.07 5343.67 62.75 o -1 -1 1 213.20 191.50 1.72 o 1 -1 1 6487.08 6375.24 127.86 o 3 -1 1 12061.40 11956.41 67.12 o 5 -1 1 840.51 772.50 7.64 o 7 -1 1 4577.80 5066.73 71.49 o 9 -1 1 183.08 185.59 6.91 o 11 -1 1 245.93 247.06 5.54 o 13 -1 1 838.41 849.16 9.99 o 15 -1 1 6.10 0.31 3.14 o 17 -1 1 24.17 27.04 3.12 o 19 -1 1 267.84 281.33 28.95 o -22 0 1 333.64 298.03 51.99 o -20 0 1 52.33 49.59 4.72 o -18 0 1 413.48 419.79 15.68 o -16 0 1 5.04 7.79 2.27 o -14 0 1 580.20 538.40 10.34 o -12 0 1 589.85 552.90 7.74 o -10 0 1 2743.07 2884.69 20.53 o -8 0 1 2.88 3.05 1.75 o -6 0 1 1430.14 1338.11 8.52 o -4 0 1 4276.90 4050.11 64.31 o -2 0 1 509.26 465.27 9.89 o 0 0 1 343.61 308.06 3.09 o 2 0 1 1.97 -1.56 1.04 o 4 0 1 4409.17 4360.64 19.51 o 6 0 1 1372.05 1375.52 12.04 o 8 0 1 2096.13 2191.61 14.46 o 10 0 1 512.76 578.56 7.45 o 12 0 1 306.32 312.10 5.69 o 14 0 1 321.87 307.88 6.53 o 16 0 1 2325.96 2553.98 47.35 o 18 0 1 110.93 153.22 27.68 o 20 0 1 165.73 143.23 7.44 o -21 1 1 146.84 161.11 7.59 o -19 1 1 185.10 175.02 17.42 o -17 1 1 730.77 722.10 26.70 o -15 1 1 709.82 742.99 15.78 o -13 1 1 729.27 790.77 8.87 o -11 1 1 1602.50 1622.55 16.37 o -9 1 1 438.29 441.48 10.76 o -7 1 1 491.44 463.70 5.76 o -5 1 1 11833.41 11970.30 65.03 o -3 1 1 5396.84 5322.71 49.47 o -1 1 1 207.71 186.29 4.68 o 1 1 1 6382.74 6398.75 42.22 o 3 1 1 11944.77 12103.85 64.85 o 5 1 1 824.98 744.13 7.52 o 7 1 1 4613.47 5130.37 62.38 o 9 1 1 181.95 192.41 8.27 o 11 1 1 241.66 241.59 4.89 o 13 1 1 836.70 843.50 9.69 o 15 1 1 4.04 2.75 3.24 o 17 1 1 23.10 19.08 5.70 o 19 1 1 261.69 261.62 15.98 o -16 2 1 169.21 137.95 7.26 o -14 2 1 1554.24 1571.31 60.93 o -12 2 1 336.49 335.39 8.63 o -10 2 1 605.38 604.92 11.30 o -8 2 1 10614.99 11454.24 295.83 o -6 2 1 4428.13 4503.81 42.01 o -4 2 1 2759.29 3022.15 23.27 o -2 2 1 597.91 573.43 9.97 o 0 2 1 4508.79 4392.99 24.26 o 2 2 1 3510.85 3485.03 35.25 o 4 2 1 3039.42 3235.30 24.70 o 6 2 1 4528.23 4598.98 131.88 o 8 2 1 169.98 157.44 4.49 o 10 2 1 154.14 150.26 3.79 o 12 2 1 56.48 58.95 5.62 o 14 2 1 746.50 726.60 16.77 o 16 2 1 983.29 1035.41 30.95 o 18 2 1 110.78 113.81 12.89 o 20 2 1 63.13 79.12 13.79 o -15 3 1 8.48 11.07 3.65 o -13 3 1 369.65 380.76 18.00 o -11 3 1 1469.43 1443.28 26.63 o -9 3 1 4090.73 4248.92 49.21 o -7 3 1 769.78 744.11 13.01 o -5 3 1 2504.24 2797.19 37.24 o -3 3 1 1294.58 1448.00 29.41 o -1 3 1 1462.52 1505.07 15.30 o 1 3 1 481.30 417.85 10.18 o 3 3 1 2399.44 2529.05 26.89 o 5 3 1 2118.93 2182.67 25.60 o 7 3 1 836.12 818.33 9.27 o 9 3 1 430.61 410.66 7.72 o 11 3 1 379.32 343.57 8.85 o 13 3 1 428.49 431.30 8.17 o 15 3 1 1.90 12.76 7.71 o 17 3 1 471.26 487.14 24.18 o -18 4 1 29.81 26.41 7.15 o -14 4 1 597.55 564.71 21.11 o -12 4 1 796.16 813.22 21.18 o -10 4 1 509.82 512.59 10.57 o -8 4 1 162.84 144.84 5.77 o -6 4 1 267.07 256.31 9.76 o -4 4 1 352.69 334.70 10.00 o -2 4 1 31.47 40.47 4.10 o 2 4 1 1535.93 1637.58 20.62 o 4 4 1 1871.38 1868.60 22.62 o 6 4 1 165.85 171.52 4.12 o 8 4 1 299.68 275.50 5.42 o 10 4 1 162.70 169.22 4.43 o 12 4 1 202.15 190.34 5.52 o 14 4 1 149.80 154.36 9.86 o 16 4 1 123.10 101.69 13.93 o -15 5 1 35.29 25.91 4.94 o -13 5 1 573.16 625.76 20.80 o -7 5 1 198.68 184.84 9.00 o -5 5 1 330.11 332.51 14.13 o -3 5 1 212.95 197.66 3.39 o 3 5 1 383.89 376.18 11.61 o 5 5 1 21.19 16.04 2.46 o 7 5 1 672.74 681.07 15.40 o 9 5 1 13.66 16.56 1.80 o 11 5 1 264.25 264.98 11.44 o 13 5 1 375.69 429.04 20.07 o -10 6 1 148.05 151.06 8.17 o -8 6 1 16.54 20.22 3.21 o -5 -7 2 20.69 22.53 2.88 o -3 -7 2 63.93 53.86 4.62 o -1 -7 2 38.54 38.00 3.42 o 1 -7 2 4.44 6.81 1.69 o -12 -6 2 35.57 26.84 3.27 o -10 -6 2 243.28 248.59 8.47 o -8 -6 2 47.66 46.01 5.99 o -6 -6 2 427.17 445.57 8.47 o -4 -6 2 1121.93 1228.45 12.29 o -2 -6 2 11.46 12.37 1.66 o 0 -6 2 134.52 131.67 10.53 o 2 -6 2 294.54 298.42 10.18 o 4 -6 2 96.68 96.55 3.53 o 6 -6 2 287.85 316.46 14.79 o 8 -6 2 113.17 91.11 7.41 o -17 -5 2 253.67 267.35 22.07 o -15 -5 2 71.50 62.70 6.25 o -13 -5 2 44.20 27.71 3.65 o -11 -5 2 287.64 301.33 12.77 o -9 -5 2 553.07 560.78 12.46 o -7 -5 2 1282.76 1303.71 17.30 o -5 -5 2 155.54 158.01 4.13 o -3 -5 2 153.42 142.55 4.30 o -1 -5 2 41.91 45.64 5.68 o 1 -5 2 235.82 229.89 5.53 o 3 -5 2 1344.27 1358.36 27.92 o 5 -5 2 784.55 822.50 12.52 o 7 -5 2 344.37 374.13 8.90 o 9 -5 2 22.63 17.48 2.14 o 11 -5 2 194.12 177.22 8.19 o 13 -5 2 37.20 19.21 4.17 o -18 -4 2 234.20 183.34 8.28 o -16 -4 2 379.93 323.36 7.35 o -14 -4 2 69.11 47.60 7.72 o -12 -4 2 21.96 15.20 2.25 o -10 -4 2 1073.32 1130.77 13.28 o -8 -4 2 929.39 953.29 13.41 o -6 -4 2 498.03 511.70 6.53 o -4 -4 2 194.44 203.19 8.25 o -2 -4 2 197.65 201.70 8.45 o 0 -4 2 484.82 487.93 7.91 o 2 -4 2 538.02 554.15 8.98 o 4 -4 2 539.31 538.79 9.58 o 6 -4 2 547.44 546.41 5.78 o 8 -4 2 759.34 766.18 13.23 o 10 -4 2 568.58 601.76 12.62 o 12 -4 2 7.65 5.23 2.71 o 14 -4 2 6.30 6.22 1.41 o 16 -4 2 85.91 92.85 8.76 o -21 -3 2 200.22 212.55 21.21 o -19 -3 2 280.92 250.97 7.74 o -17 -3 2 106.56 94.01 4.57 o -15 -3 2 608.76 548.45 18.61 o -13 -3 2 3066.09 3058.02 105.82 o -11 -3 2 48.00 50.85 3.25 o -9 -3 2 67.55 63.45 6.02 o -7 -3 2 256.71 241.00 6.16 o -5 -3 2 56.42 53.35 2.85 o -3 -3 2 255.29 253.12 3.81 o -1 -3 2 439.11 455.40 5.69 o 1 -3 2 185.00 202.78 4.00 o 3 -3 2 741.30 746.31 8.52 o 5 -3 2 835.37 845.16 11.02 o 7 -3 2 738.75 747.98 10.54 o 9 -3 2 24.10 21.16 2.66 o 11 -3 2 919.66 894.12 22.62 o 13 -3 2 120.18 105.39 5.44 o 15 -3 2 69.35 68.54 8.52 o 17 -3 2 35.42 24.73 3.05 o -22 -2 2 228.76 235.19 19.92 o -20 -2 2 174.27 148.61 17.35 o -18 -2 2 6.71 10.20 5.74 o -16 -2 2 145.35 137.12 10.20 o -14 -2 2 1020.80 1010.31 25.52 o -12 -2 2 1125.08 1187.76 15.40 o -10 -2 2 2497.10 2493.33 30.62 o -8 -2 2 2656.42 2819.52 42.90 o 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