#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/33/2223393.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_2223393_Fobs loop_ _publ_author_name 'Sharif, Shahzad' 'Akkurt, Mehmet' 'Khan, Islam Ullah' 'Nadeem, Shafqat' 'Tirmizi, Syed Ahmed' 'Ahmad, Saeed' _publ_section_title ; 3-Carbamothioylpyridinium iodide ; _journal_coeditor_code HB5088 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2423 _journal_volume 65 _journal_year 2009 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 102.485 _cell_angle_beta 96.496 _cell_angle_gamma 102.288 _cell_length_a 4.4024 _cell_length_b 8.1943 _cell_length_c 12.6815 _exptl_crystal_F_000 252.00 _reflns_d_resolution_high 0.7492 _[local]_cod_data_source_file hb5088Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' SPDD in P -1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 124.39 _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' 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 2211.50 2256.58 18.11 o 2 0 0 913.19 902.04 9.26 o 3 0 0 31.47 25.26 1.28 o 4 0 0 297.78 283.90 4.92 o 5 0 0 239.44 265.05 6.21 o -5 1 0 83.12 90.35 3.99 o -4 1 0 896.85 895.70 11.87 o -3 1 0 2208.66 2092.93 20.20 o -2 1 0 5269.60 5199.77 49.06 o -1 1 0 1913.10 2074.39 38.75 o 0 1 0 311.21 337.29 3.97 o 1 1 0 15473.02 15507.80 121.49 o 2 1 0 1521.86 1428.09 12.02 o 3 1 0 2206.18 2196.05 22.27 o 4 1 0 312.50 326.95 6.32 o 5 1 0 0.75 -1.13 2.85 o -5 2 0 111.97 110.70 4.05 o -4 2 0 70.06 59.91 2.71 o -3 2 0 453.17 444.16 6.55 o -2 2 0 2655.23 2501.67 67.16 o -1 2 0 11618.12 11825.04 144.64 o 0 2 0 9997.76 10305.92 76.97 o 1 2 0 1490.38 1381.79 13.01 o 2 2 0 24.81 27.06 1.54 o 3 2 0 182.96 179.80 3.53 o 4 2 0 565.27 555.73 10.42 o 5 2 0 153.36 175.24 12.33 o -5 3 0 240.15 243.91 7.79 o -4 3 0 872.26 848.41 12.24 o -3 3 0 1770.13 1730.92 49.22 o -2 3 0 460.87 410.84 13.98 o -1 3 0 93.71 101.34 1.50 o 0 3 0 2933.20 3135.06 24.83 o 1 3 0 6198.19 6232.63 57.23 o 2 3 0 1394.62 1318.75 13.63 o 3 3 0 730.52 707.28 9.21 o 4 3 0 14.07 16.85 2.72 o 5 3 0 24.09 20.67 6.96 o -5 4 0 4.31 4.13 2.27 o -4 4 0 64.96 66.30 6.55 o -3 4 0 865.24 869.87 27.60 o -2 4 0 2840.80 2831.49 34.51 o -1 4 0 4386.10 4395.47 47.21 o 0 4 0 2679.72 2719.20 23.19 o 1 4 0 0.16 -1.45 0.99 o 2 4 0 515.78 501.46 6.41 o 3 4 0 203.88 203.49 5.74 o 4 4 0 393.84 368.71 12.74 o -5 5 0 237.44 275.16 15.22 o -4 5 0 367.06 367.10 16.42 o -3 5 0 337.79 342.50 14.49 o -2 5 0 0.19 2.39 0.93 o -1 5 0 786.63 802.79 9.09 o 0 5 0 2689.23 2818.14 25.55 o 1 5 0 1412.81 1393.90 13.89 o 2 5 0 427.16 413.40 8.21 o 3 5 0 29.88 40.76 4.03 o 4 5 0 1.49 -0.26 6.07 o -5 6 0 21.66 16.85 5.88 o -4 6 0 213.69 258.81 13.77 o -3 6 0 812.23 796.43 10.97 o -2 6 0 1300.77 1278.42 13.54 o -1 6 0 465.92 456.96 5.78 o 0 6 0 57.60 52.65 2.45 o 1 6 0 187.40 184.53 4.74 o 2 6 0 193.72 185.26 8.30 o 3 6 0 215.12 224.31 10.28 o -3 7 0 1.38 5.33 2.65 o -2 7 0 286.77 283.96 4.88 o -1 7 0 514.91 538.49 11.14 o 0 7 0 474.67 494.31 8.75 o 1 7 0 371.84 355.46 8.63 o 2 7 0 14.11 9.65 2.78 o 3 7 0 0.34 -0.02 6.63 o -4 8 0 227.49 225.51 9.02 o -3 8 0 153.25 156.13 6.94 o -2 8 0 139.02 128.60 4.06 o -1 8 0 8.77 7.73 2.37 o 0 8 0 18.64 20.62 3.69 o 1 8 0 121.06 141.53 6.60 o 2 8 0 123.75 114.27 13.19 o -4 9 0 2.58 3.83 1.96 o -3 9 0 82.68 90.29 5.01 o -2 9 0 87.39 81.47 3.90 o -1 9 0 198.85 188.51 6.74 o 0 9 0 82.26 70.21 6.52 o 1 9 0 12.75 8.86 3.91 o -3 10 0 23.69 23.96 3.79 o -2 10 0 0.01 -3.05 4.80 o -1 10 0 13.68 15.38 5.54 o 0 10 0 45.92 42.71 7.63 o 0 -10 1 32.61 26.74 6.69 o 1 -10 1 1.39 -1.92 4.46 o 2 -10 1 74.88 75.60 5.72 o 3 -10 1 90.69 83.14 5.42 o -1 -9 1 33.71 40.83 5.26 o 0 -9 1 176.78 179.03 8.46 o 1 -9 1 319.41 300.84 14.36 o 2 -9 1 185.49 190.71 5.14 o 3 -9 1 1.33 0.10 3.66 o 4 -9 1 12.98 2.52 4.42 o -2 -8 1 71.40 71.84 6.63 o -1 -8 1 58.37 59.22 4.62 o 0 -8 1 30.94 26.04 3.50 o 1 -8 1 177.46 159.75 5.03 o 2 -8 1 458.83 439.44 6.99 o 3 -8 1 345.72 358.04 7.49 o 4 -8 1 155.79 161.65 5.34 o -3 -7 1 4.82 1.90 3.88 o -2 -7 1 85.70 75.32 4.41 o -1 -7 1 396.36 401.28 9.21 o 0 -7 1 648.40 647.39 9.46 o 1 -7 1 570.99 565.63 7.99 o 2 -7 1 7.89 6.75 1.19 o 3 -7 1 35.56 31.29 3.38 o -3 -6 1 136.13 146.84 6.85 o -2 -6 1 74.09 83.86 4.31 o -1 -6 1 1.09 -3.06 1.53 o 0 -6 1 382.15 363.59 5.73 o 1 -6 1 737.49 692.79 7.86 o 2 -6 1 1093.29 1088.62 13.75 o 3 -6 1 553.73 548.03 7.79 o -4 -5 1 0.84 -3.24 5.72 o -3 -5 1 183.84 180.78 7.00 o -2 -5 1 740.18 739.57 13.08 o -1 -5 1 714.38 704.75 8.02 o 0 -5 1 667.95 657.01 6.78 o 1 -5 1 120.63 111.81 2.46 o 2 -5 1 51.76 42.49 2.37 o 4 -5 1 622.69 671.76 24.58 o 5 -5 1 236.20 255.29 14.73 o -4 -4 1 173.30 169.48 6.57 o -3 -4 1 79.29 85.11 4.16 o -2 -4 1 37.44 27.60 1.86 o -1 -4 1 649.86 641.54 6.73 o 0 -4 1 980.08 916.60 8.58 o 1 -4 1 2746.72 2852.43 25.40 o 2 -4 1 1594.20 1587.27 21.98 o 3 -4 1 208.46 225.04 10.86 o 4 -4 1 0.49 -0.91 3.18 o 5 -4 1 153.58 153.92 4.56 o -5 -3 1 15.60 12.63 6.40 o -4 -3 1 54.87 53.28 3.37 o -3 -3 1 1351.96 1303.06 14.10 o -2 -3 1 592.94 574.76 6.67 o -1 -3 1 1139.07 1098.33 11.40 o 0 -3 1 79.86 77.59 1.60 o 1 -3 1 432.47 432.45 4.03 o 2 -3 1 1551.98 1515.58 42.36 o 3 -3 1 1367.85 1327.03 38.86 o 4 -3 1 588.50 578.24 8.94 o 5 -3 1 127.83 130.27 3.95 o -5 -2 1 73.89 80.67 9.17 o -4 -2 1 69.33 66.37 3.59 o -3 -2 1 7.94 2.90 1.29 o -2 -2 1 2899.30 2864.16 24.49 o -1 -2 1 1072.92 1005.32 8.72 o 0 -2 1 6876.94 6982.75 52.17 o 1 -2 1 1339.26 1369.27 17.47 o 2 -2 1 212.47 219.55 5.35 o 3 -2 1 7.31 7.62 0.98 o 4 -2 1 312.21 303.40 6.86 o 5 -2 1 269.32 277.19 7.83 o -5 -1 1 78.05 84.09 4.76 o -4 -1 1 584.69 560.84 8.71 o -3 -1 1 1633.71 1575.61 15.02 o -2 -1 1 1020.97 985.31 8.58 o -1 -1 1 2240.43 2308.57 17.61 o 0 -1 1 103.93 108.00 2.62 o 1 -1 1 3617.16 3640.74 37.90 o 2 -1 1 2537.99 2502.81 22.49 o 3 -1 1 1179.94 1130.59 11.37 o 4 -1 1 260.87 248.12 4.51 o 5 -1 1 0.11 -4.03 2.18 o -5 0 1 25.55 22.82 2.36 o -4 0 1 0.49 -2.39 1.19 o -3 0 1 1287.61 1224.79 11.71 o -2 0 1 5707.78 5671.97 49.59 o -1 0 1 1303.87 1383.25 11.18 o 1 0 1 1264.17 1251.68 10.57 o 2 0 1 255.29 259.64 3.40 o 3 0 1 824.69 828.90 8.98 o 4 0 1 483.47 475.17 6.93 o 5 0 1 222.85 232.34 5.84 o -5 1 1 320.89 332.63 8.92 o -4 1 1 756.09 739.90 11.38 o -3 1 1 928.98 940.82 8.90 o -2 1 1 336.91 331.67 3.20 o 0 1 1 536.42 565.76 4.78 o 1 1 1 12035.01 11747.76 102.28 o 2 1 1 1409.42 1372.20 12.30 o 3 1 1 234.37 215.12 3.46 o 4 1 1 1.15 2.02 1.66 o 5 1 1 34.07 34.15 4.68 o -5 2 1 6.76 7.67 2.90 o -4 2 1 377.54 349.57 5.66 o -3 2 1 2452.70 2464.14 26.37 o -2 2 1 4447.67 4386.90 53.13 o -1 2 1 2256.76 2321.97 19.54 o 0 2 1 31.34 26.92 1.69 o 2 2 1 3469.27 3572.20 30.89 o 3 2 1 476.61 487.52 6.39 o 4 2 1 352.14 361.68 10.51 o 5 2 1 53.83 49.59 8.08 o -5 3 1 402.88 414.85 7.33 o -4 3 1 299.78 291.84 4.62 o -3 3 1 64.44 65.28 5.89 o -2 3 1 2106.64 2262.70 27.64 o -1 3 1 4626.00 4727.59 39.27 o 0 3 1 5078.63 5115.53 42.33 o 1 3 1 1882.34 1812.29 16.83 o 2 3 1 511.19 512.05 6.24 o 3 3 1 112.59 113.00 3.84 o 4 3 1 17.10 24.05 3.99 o -5 4 1 118.33 113.54 4.47 o -4 4 1 954.28 938.07 30.99 o -3 4 1 1921.24 1909.63 54.29 o -2 4 1 2404.50 2484.41 26.49 o 0 4 1 86.82 79.46 2.02 o 1 4 1 1503.69 1525.85 14.71 o 2 4 1 1405.88 1475.85 15.56 o 3 4 1 384.09 413.48 8.64 o 4 4 1 39.93 50.56 5.28 o -5 5 1 195.01 202.33 12.68 o -4 5 1 3.60 7.35 3.88 o -3 5 1 361.45 373.64 7.23 o -2 5 1 1774.43 1780.01 21.21 o -1 5 1 3178.92 3208.88 32.98 o 0 5 1 1290.82 1205.89 12.76 o 1 5 1 748.09 754.68 11.11 o 2 5 1 39.22 35.38 3.09 o 3 5 1 155.96 167.52 6.89 o 4 5 1 38.51 33.37 8.10 o -5 6 1 180.78 198.42 13.03 o -4 6 1 782.44 791.05 28.11 o -3 6 1 480.28 482.67 12.30 o -1 6 1 69.00 77.55 2.39 o 0 6 1 897.19 899.10 14.77 o 1 6 1 1068.56 1101.72 16.93 o 2 6 1 514.72 541.86 11.46 o 3 6 1 36.71 39.66 5.29 o -4 7 1 34.82 29.71 3.23 o -3 7 1 533.84 532.39 12.55 o -2 7 1 879.51 878.61 13.22 o -1 7 1 1410.51 1353.81 24.57 o 0 7 1 201.59 187.31 5.68 o 1 7 1 0.18 -1.79 2.43 o 2 7 1 118.46 112.42 7.79 o 3 7 1 64.60 74.60 10.45 o -4 8 1 176.18 172.84 5.16 o -3 8 1 107.52 110.06 10.70 o -2 8 1 5.86 8.12 1.56 o -1 8 1 262.48 268.49 17.45 o 0 8 1 597.82 595.70 16.75 o 1 8 1 201.59 217.94 8.02 o 2 8 1 78.95 100.74 8.45 o -4 9 1 95.88 97.09 6.91 o -3 9 1 257.48 269.52 8.59 o -2 9 1 271.10 277.10 7.35 o -1 9 1 155.66 146.32 6.06 o 0 9 1 1.28 -1.27 2.82 o 1 9 1 37.81 40.11 11.34 o -3 10 1 0.26 -4.59 2.73 o -2 10 1 41.39 47.87 5.09 o -1 10 1 93.65 95.96 9.42 o 0 10 1 158.85 178.79 13.08 o -1 -10 2 1.37 -0.78 5.05 o 0 -10 2 15.73 24.09 6.42 o 1 -10 2 93.40 103.05 9.57 o 2 -10 2 150.83 163.65 7.96 o 3 -10 2 85.17 88.85 5.47 o -2 -9 2 45.87 50.44 8.34 o -1 -9 2 251.79 246.62 10.66 o 0 -9 2 58.37 57.58 5.15 o 1 -9 2 35.22 30.44 3.29 o 2 -9 2 9.01 6.83 1.85 o 3 -9 2 146.20 141.45 5.07 o 4 -9 2 109.78 105.29 13.26 o -2 -8 2 10.63 3.72 4.12 o -1 -8 2 61.86 64.40 4.68 o 0 -8 2 398.88 391.53 10.05 o 1 -8 2 383.53 400.85 8.08 o 2 -8 2 594.68 610.87 8.85 o 3 -8 2 162.67 174.07 4.95 o 4 -8 2 7.72 8.49 2.36 o -3 -7 2 68.81 71.91 6.71 o -2 -7 2 353.23 359.79 9.07 o -1 -7 2 450.62 443.72 10.81 o 0 -7 2 81.34 83.43 4.16 o 1 -7 2 4.06 2.83 2.24 o 2 -7 2 484.76 473.80 6.93 o 3 -7 2 874.43 846.31 13.65 o -4 -6 2 41.52 49.51 9.30 o -3 -6 2 13.98 6.89 3.09 o -2 -6 2 21.30 23.18 2.90 o -1 -6 2 534.00 532.15 8.53 o 0 -6 2 2007.50 2001.23 21.51 o 1 -6 2 1707.27 1701.39 16.95 o 2 -6 2 1313.12 1317.23 16.27 o 3 -6 2 22.00 26.91 1.49 o -4 -5 2 71.57 79.17 7.44 o -3 -5 2 385.17 391.09 10.50 o -2 -5 2 784.33 792.83 11.00 o -1 -5 2 744.35 745.19 7.80 o 0 -5 2 10.66 10.83 1.10 o 1 -5 2 1642.71 1600.80 16.74 o 2 -5 2 1998.58 1942.81 22.85 o -4 -4 2 4.57 1.12 2.46 o -3 -4 2 0.45 -4.56 2.28 o -2 -4 2 662.44 640.44 7.59 o -1 -4 2 3471.54 3455.16 29.07 o 0 -4 2 4822.61 4807.59 39.99 o 1 -4 2 2613.00 2641.47 23.54 o 2 -4 2 123.73 127.89 2.51 o 3 -4 2 256.20 273.28 12.30 o 4 -4 2 764.32 786.19 27.15 o 5 -4 2 193.53 200.29 8.83 o -5 -3 2 87.14 91.23 9.85 o -4 -3 2 304.65 322.77 7.64 o -3 -3 2 693.46 687.22 9.11 o -2 -3 2 1118.36 1112.14 11.17 o -1 -3 2 19.09 21.92 1.13 o 0 -3 2 1480.22 1456.28 11.92 o 1 -3 2 3962.42 3914.68 32.71 o 2 -3 2 5615.05 5624.57 67.71 o 3 -3 2 1790.67 1752.60 30.83 o 4 -3 2 76.43 80.01 3.40 o 5 -3 2 5.36 2.12 2.14 o -5 -2 2 11.81 11.26 4.26 o -4 -2 2 33.33 24.21 2.69 o -3 -2 2 311.96 292.26 4.61 o -2 -2 2 2923.93 2832.54 24.19 o -1 -2 2 4866.58 4882.87 38.63 o 0 -2 2 8101.55 8225.16 61.19 o 1 -2 2 1464.23 1504.58 12.83 o 2 -2 2 336.55 320.27 3.65 o 3 -2 2 1720.69 1727.98 21.04 o 4 -2 2 934.24 913.46 16.92 o 5 -2 2 189.32 209.44 5.35 o -5 -1 2 245.22 262.92 7.97 o -4 -1 2 367.67 390.35 6.39 o -3 -1 2 435.63 424.09 5.17 o -2 -1 2 674.86 704.06 6.70 o -1 -1 2 1469.46 1483.12 11.49 o 0 -1 2 4414.04 4493.48 39.49 o 1 -1 2 13742.69 13710.79 98.86 o 2 -1 2 3685.02 3579.82 31.88 o 3 -1 2 439.58 435.78 5.59 o 4 -1 2 11.01 6.29 1.22 o 5 -1 2 90.95 101.50 4.26 o -5 0 2 21.83 16.06 2.12 o -4 0 2 287.21 277.04 4.88 o -3 0 2 1048.21 1023.01 10.54 o -2 0 2 4309.56 4147.29 36.48 o -1 0 2 11409.57 11990.36 89.44 o 1 0 2 1.03 1.14 0.43 o 2 0 2 2333.80 2342.35 21.31 o 3 0 2 1717.66 1642.58 17.65 o 4 0 2 588.60 611.44 9.32 o 5 0 2 90.07 112.95 6.83 o -5 1 2 271.13 283.23 6.54 o -4 1 2 117.20 121.52 3.13 o -3 1 2 156.86 148.10 2.19 o -2 1 2 508.13 481.53 4.49 o -1 1 2 5490.98 5786.36 45.91 o 1 1 2 2459.48 2373.45 20.15 o 2 1 2 1733.68 1752.32 17.38 o 3 1 2 0.97 0.78 0.98 o 4 1 2 180.11 175.15 6.42 o 5 1 2 117.82 114.49 9.09 o -5 2 2 123.72 116.88 4.16 o -4 2 2 815.90 792.57 11.70 o -3 2 2 1091.28 1031.21 11.59 o -2 2 2 3238.48 3393.86 36.65 o -1 2 2 169.17 188.37 2.05 o 0 2 2 21.20 25.61 0.90 o 1 2 2 785.82 771.85 8.40 o 2 2 2 2086.60 2010.54 18.76 o 3 2 2 1106.40 1072.48 11.74 o 4 2 2 152.36 151.33 10.69 o 5 2 2 1.60 1.82 5.86 o -5 3 2 88.75 90.22 3.39 o -4 3 2 0.02 3.03 1.30 o -3 3 2 350.00 346.32 4.35 o -2 3 2 912.03 863.75 9.86 o 0 3 2 2107.90 2177.90 17.69 o 1 3 2 911.54 878.97 8.95 o 2 3 2 48.84 44.34 1.69 o 3 3 2 261.69 244.56 5.41 o 4 3 2 178.97 157.66 7.92 o -5 4 2 180.31 183.07 5.13 o -4 4 2 674.88 648.36 26.97 o -3 4 2 457.43 418.35 5.74 o -2 4 2 331.04 345.72 4.20 o -1 4 2 84.76 85.75 1.83 o 0 4 2 1518.54 1579.84 15.88 o 1 4 2 1027.14 1026.17 13.38 o 2 4 2 715.97 683.86 10.07 o 3 4 2 294.70 291.13 8.73 o 4 4 2 0.01 -9.15 5.16 o -5 5 2 1.90 3.29 4.41 o -4 5 2 70.13 61.33 6.58 o -3 5 2 889.87 889.47 11.39 o -2 5 2 1174.34 1199.76 14.19 o -1 5 2 1525.65 1605.27 17.29 o 0 5 2 36.56 33.43 1.78 o 1 5 2 0.36 -1.21 1.24 o 2 5 2 69.76 74.92 4.01 o 3 5 2 178.93 184.36 9.05 o 4 5 2 109.66 109.79 11.26 o -5 6 2 152.42 180.37 12.57 o -4 6 2 218.00 193.75 15.62 o 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