#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/37/2213733.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_2213733_Fobs loop_ _publ_author_name 'Xie, Zhi-Yuan' _publ_section_title ; Thiosemicarbazidium picrate monohydrate ; _journal_coeditor_code CS2034 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2957 _journal_page_last o2958 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 94.904 _cell_angle_beta 104.613 _cell_angle_gamma 109.257 _cell_length_a 7.1686 _cell_length_b 9.7720 _cell_length_c 10.3293 _exptl_crystal_F_000 348.00 _reflns_d_resolution_high 0.8255 _[local]_cod_data_source_file cs2034Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 163.23 _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 39.44 47.23 1.70 o 2 0 0 5847.27 5710.67 119.90 o 3 0 0 102.93 93.53 2.26 o 4 0 0 94.18 85.09 2.19 o 5 0 0 451.71 479.69 15.42 o 6 0 0 70.80 72.92 3.38 o 7 0 0 31.40 33.74 2.23 o -8 1 0 28.68 36.98 2.56 o -7 1 0 3.75 6.13 1.06 o -6 1 0 87.61 95.63 4.07 o -5 1 0 85.52 88.37 2.38 o -4 1 0 1288.00 1421.18 41.51 o -3 1 0 359.78 353.94 10.66 o -2 1 0 773.06 235.11 7.12 o -1 1 0 203.83 193.39 5.94 o 0 1 0 655.42 711.09 21.04 o 1 1 0 695.01 714.71 15.11 o 2 1 0 418.05 419.57 8.93 o 3 1 0 6.58 6.17 0.97 o 4 1 0 196.95 198.30 4.52 o 5 1 0 14.14 13.29 1.13 o 6 1 0 2.15 1.55 0.58 o 7 1 0 22.85 26.45 1.98 o -8 2 0 3.46 4.28 1.05 o -7 2 0 42.20 38.41 2.37 o -6 2 0 146.43 152.09 5.26 o -5 2 0 286.30 300.33 9.45 o -4 2 0 524.26 570.20 17.13 o -3 2 0 973.79 910.57 26.78 o -2 2 0 3132.27 3164.75 92.09 o -1 2 0 47.50 61.02 1.50 o 0 2 0 3764.65 3707.25 78.57 o 1 2 0 2719.78 2640.51 55.63 o 2 2 0 887.40 877.11 18.48 o 3 2 0 766.84 764.61 16.18 o 4 2 0 15.73 13.66 1.10 o 5 2 0 137.59 143.61 5.50 o 6 2 0 55.87 56.23 2.97 o 7 2 0 4.88 6.29 1.22 o -8 3 0 14.43 17.07 1.91 o -6 3 0 104.15 111.03 4.21 o -5 3 0 125.35 131.07 4.69 o -4 3 0 1.45 2.51 0.46 o -3 3 0 385.09 408.34 12.43 o -2 3 0 6.33 2.83 0.33 o -1 3 0 96.27 111.07 2.58 o 0 3 0 708.09 794.95 16.73 o 1 3 0 111.03 147.37 3.31 o 2 3 0 199.65 196.13 4.35 o 3 3 0 71.62 61.99 2.65 o 4 3 0 93.82 82.80 3.49 o 5 3 0 41.24 38.67 2.25 o 6 3 0 7.35 8.18 1.22 o -7 4 0 111.12 136.08 5.21 o -6 4 0 0.78 0.89 0.46 o -4 4 0 2166.94 2241.66 65.47 o -3 4 0 0.54 0.22 0.14 o -2 4 0 1103.69 1046.19 22.12 o -1 4 0 1124.21 1218.87 25.64 o 0 4 0 804.06 826.94 17.48 o 1 4 0 921.81 1072.23 22.58 o 2 4 0 275.57 272.94 8.97 o 3 4 0 87.81 82.00 3.35 o 4 4 0 35.66 36.14 2.03 o 5 4 0 692.86 721.83 23.06 o 6 4 0 38.72 35.54 2.37 o -8 5 0 94.95 119.22 5.05 o -7 5 0 20.98 30.54 2.04 o -6 5 0 0.17 0.50 0.50 o -5 5 0 10.08 6.01 0.81 o -4 5 0 1.51 2.94 0.57 o -3 5 0 304.41 325.20 7.34 o -2 5 0 766.38 828.69 17.68 o -1 5 0 318.40 301.00 6.68 o 0 5 0 127.43 114.93 2.80 o 1 5 0 398.94 419.75 9.11 o 2 5 0 38.22 47.35 2.22 o 3 5 0 90.48 81.56 3.47 o 4 5 0 64.32 68.31 3.21 o 5 5 0 55.23 54.73 2.95 o -8 6 0 3.43 7.23 1.32 o -7 6 0 77.21 100.74 4.50 o -5 6 0 181.00 180.86 6.41 o -4 6 0 14.20 14.52 0.79 o -3 6 0 35.80 33.21 1.23 o -2 6 0 81.45 75.96 2.10 o -1 6 0 168.57 177.24 4.19 o 0 6 0 13.35 12.57 0.61 o 1 6 0 3.42 8.02 0.81 o 2 6 0 0.05 0.07 0.26 o 3 6 0 39.68 45.78 2.42 o 4 6 0 54.95 48.31 2.63 o 5 6 0 1.96 1.68 0.69 o -8 7 0 10.69 17.35 2.04 o -7 7 0 0.51 0.74 0.67 o -6 7 0 1.68 1.92 0.57 o -5 7 0 7.08 7.11 0.96 o -4 7 0 8.33 7.59 0.84 o -3 7 0 110.44 103.18 2.82 o -2 7 0 0.10 0.45 0.19 o -1 7 0 57.15 58.90 1.77 o 0 7 0 46.18 42.31 1.37 o 1 7 0 6.44 4.60 0.76 o 2 7 0 9.02 8.14 1.01 o 3 7 0 3.73 4.64 0.84 o 4 7 0 0.05 0.31 0.52 o -7 8 0 14.91 23.93 2.16 o -6 8 0 25.72 25.70 1.84 o -5 8 0 29.14 30.28 1.94 o -4 8 0 718.15 769.81 16.92 o -3 8 0 56.92 59.02 1.92 o -2 8 0 65.32 60.49 1.91 o -1 8 0 15.17 16.58 0.83 o 0 8 0 55.18 56.13 2.66 o 1 8 0 338.56 303.22 10.38 o 2 8 0 35.34 37.28 2.20 o 3 8 0 17.86 16.87 1.48 o -7 9 0 6.60 7.66 1.53 o -6 9 0 13.52 15.48 1.48 o -5 9 0 66.11 65.16 2.28 o -4 9 0 110.60 109.46 3.18 o -3 9 0 188.49 190.90 4.85 o -2 9 0 95.27 87.19 2.57 o -1 9 0 4.89 3.92 0.76 o 0 9 0 10.15 7.14 1.00 o 1 9 0 13.11 9.03 1.13 o 2 9 0 0.65 0.19 0.40 o -6 10 0 8.17 6.23 1.15 o -5 10 0 228.17 230.21 5.96 o -4 10 0 15.38 17.00 1.02 o -3 10 0 53.39 50.01 1.84 o -2 10 0 5.13 6.64 0.66 o -1 10 0 148.31 152.40 5.98 o 0 10 0 0.95 1.61 0.57 o 1 10 0 13.12 12.50 1.25 o -5 11 0 24.06 28.46 1.46 o -4 11 0 1.09 1.24 0.38 o -3 11 0 2.83 4.37 0.61 o -2 11 0 1.02 2.42 0.69 o -1 11 0 25.39 26.62 1.98 o 0 -11 1 11.60 14.00 1.41 o 1 -11 1 17.73 17.40 1.51 o 2 -11 1 18.57 16.99 1.48 o 3 -11 1 8.05 7.88 1.15 o 4 -11 1 1.22 1.44 0.53 o 5 -11 1 2.64 3.27 0.57 o -1 -10 1 9.09 6.22 1.01 o 0 -10 1 15.52 18.55 1.53 o 1 -10 1 11.42 15.17 1.36 o 2 -10 1 1.74 2.38 0.44 o 3 -10 1 350.26 352.71 8.35 o 4 -10 1 19.17 20.08 1.14 o 5 -10 1 326.72 365.32 8.85 o 6 -10 1 1.11 2.11 0.77 o -2 -9 1 0.04 0.21 0.31 o -1 -9 1 323.87 302.02 10.46 o 0 -9 1 4.59 4.38 0.82 o 1 -9 1 70.26 74.64 3.44 o 2 -9 1 23.65 21.48 1.04 o 3 -9 1 416.58 453.24 10.35 o 4 -9 1 92.01 86.62 2.73 o 5 -9 1 10.91 10.06 0.89 o 6 -9 1 0.86 1.99 0.67 o 7 -9 1 28.20 35.33 2.61 o -3 -8 1 0.08 0.07 0.45 o -2 -8 1 19.22 17.28 1.41 o -1 -8 1 116.43 118.59 4.74 o 0 -8 1 66.06 60.64 2.85 o 1 -8 1 115.95 115.15 3.07 o 2 -8 1 46.75 46.85 1.60 o 3 -8 1 1797.97 1883.51 39.90 o 4 -8 1 131.40 129.40 3.60 o 5 -8 1 130.80 141.94 5.50 o 6 -8 1 63.18 86.56 4.04 o 7 -8 1 4.17 5.98 1.20 o -4 -7 1 0.38 0.64 0.55 o -3 -7 1 10.95 8.42 1.10 o -2 -7 1 30.05 29.79 1.84 o -1 -7 1 316.46 326.84 10.90 o 0 -7 1 216.78 200.11 4.73 o 1 -7 1 19.13 16.13 0.76 o 2 -7 1 0.63 0.61 0.20 o 3 -7 1 9.14 8.46 0.63 o 4 -7 1 30.94 31.00 1.30 o 5 -7 1 127.63 128.06 5.00 o 6 -7 1 16.42 17.74 1.53 o 7 -7 1 10.42 15.89 1.55 o -5 -6 1 9.14 7.51 1.19 o -4 -6 1 63.27 67.43 3.26 o -3 -6 1 106.27 94.40 3.94 o -2 -6 1 46.80 47.85 2.35 o -1 -6 1 264.56 270.32 9.02 o 0 -6 1 0.77 0.28 0.16 o 1 -6 1 706.40 750.01 16.10 o 2 -6 1 99.96 86.66 2.34 o 3 -6 1 83.21 86.44 2.42 o 4 -6 1 130.50 140.22 5.12 o 5 -6 1 6.16 4.95 0.82 o 6 -6 1 0.52 1.25 0.55 o 7 -6 1 95.95 104.25 4.50 o 8 -6 1 33.05 46.28 2.80 o -5 -5 1 40.63 42.00 2.46 o -4 -5 1 14.04 12.83 1.19 o -3 -5 1 63.37 58.93 2.68 o -2 -5 1 8.99 9.12 0.82 o -1 -5 1 681.89 864.50 18.33 o 0 -5 1 90.75 89.09 2.24 o 1 -5 1 258.72 271.73 4.91 o 2 -5 1 145.98 144.20 3.50 o 3 -5 1 395.46 415.10 9.23 o 4 -5 1 643.44 699.34 21.19 o 5 -5 1 23.06 25.97 1.60 o 6 -5 1 25.51 26.57 1.72 o 7 -5 1 1.00 1.05 0.57 o 8 -5 1 45.14 54.13 2.95 o -6 -4 1 104.74 102.54 4.55 o -5 -4 1 93.53 92.45 4.00 o -4 -4 1 389.77 409.68 13.38 o -3 -4 1 104.91 98.92 3.83 o -2 -4 1 180.89 198.18 6.68 o -1 -4 1 3606.68 4086.65 85.30 o 0 -4 1 4.32 3.53 0.28 o 1 -4 1 42.74 27.12 0.66 o 2 -4 1 20.45 21.94 0.81 o 3 -4 1 257.16 281.79 8.89 o 4 -4 1 21.72 32.67 1.67 o 5 -4 1 25.01 23.41 1.43 o 6 -4 1 23.29 25.30 1.60 o 7 -4 1 6.04 2.77 0.72 o -6 -3 1 10.37 13.64 1.32 o -5 -3 1 13.03 11.13 1.12 o -4 -3 1 0.13 0.45 0.34 o -3 -3 1 128.83 125.73 4.54 o -2 -3 1 271.08 297.28 9.53 o -1 -3 1 87.63 110.21 2.52 o 0 -3 1 258.47 261.83 5.68 o 1 -3 1 23.74 20.21 0.68 o 2 -3 1 1098.23 1097.65 23.14 o 3 -3 1 67.58 82.74 3.03 o 4 -3 1 5.56 3.44 0.53 o 5 -3 1 3.50 2.90 0.57 o 6 -3 1 97.95 102.74 3.94 o 8 -3 1 3.49 1.99 0.91 o -7 -2 1 65.45 64.86 3.40 o -6 -2 1 6.55 7.09 1.06 o -5 -2 1 49.43 47.62 2.39 o -4 -2 1 116.99 114.84 4.31 o -3 -2 1 47.20 44.14 1.94 o -2 -2 1 15.46 12.44 0.76 o -1 -2 1 413.29 457.39 9.75 o 0 -2 1 590.60 684.75 11.80 o 1 -2 1 503.75 533.23 14.96 o 2 -2 1 65.68 62.45 2.22 o 3 -2 1 0.13 0.52 0.24 o 4 -2 1 2.67 1.91 0.40 o 5 -2 1 73.52 65.83 2.63 o 6 -2 1 13.28 12.61 1.01 o 7 -2 1 44.26 44.34 2.68 o 8 -2 1 0.21 0.74 0.72 o -7 -1 1 6.51 5.82 1.05 o -6 -1 1 1.83 0.65 0.46 o -5 -1 1 55.00 58.35 2.68 o -4 -1 1 19.56 19.11 0.68 o -3 -1 1 0.63 0.48 0.12 o -2 -1 1 1181.09 1269.20 26.61 o -1 -1 1 83.46 92.00 3.00 o 1 -1 1 268.95 234.19 7.11 o 2 -1 1 35.48 29.16 1.17 o 3 -1 1 864.04 916.61 26.89 o 4 -1 1 410.31 456.80 13.78 o 5 -1 1 59.43 55.96 1.71 o 6 -1 1 40.58 40.46 2.32 o 7 -1 1 10.14 11.99 1.44 o -7 0 1 6.64 7.85 1.13 o -6 0 1 58.49 53.36 2.68 o -5 0 1 3.86 6.73 0.82 o -4 0 1 109.06 118.89 2.86 o -3 0 1 194.99 213.45 4.72 o -2 0 1 259.64 284.28 6.11 o -1 0 1 148.79 157.41 3.87 o 0 0 1 89.54 103.14 3.42 o 1 0 1 1412.37 1288.89 37.42 o 2 0 1 0.40 2.42 0.26 o 3 0 1 13.76 16.53 0.63 o 4 0 1 999.83 1070.46 22.69 o 5 0 1 26.42 28.10 1.72 o 6 0 1 2.04 3.23 0.81 o 7 0 1 7.64 7.45 1.15 o -8 1 1 7.60 7.57 1.29 o -7 1 1 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o 3 3 1 30.40 35.83 1.84 o 4 3 1 38.05 33.88 1.94 o 5 3 1 64.47 65.82 3.21 o 6 3 1 1.88 1.15 0.65 o -7 4 1 10.41 12.61 1.34 o -6 4 1 1.83 2.01 0.55 o -5 4 1 81.28 72.88 3.01 o -4 4 1 25.50 23.64 1.36 o -3 4 1 23.77 21.01 1.53 o -2 4 1 11.18 10.29 0.62 o -1 4 1 4193.30 4373.54 92.30 o 0 4 1 320.15 363.77 7.91 o 1 4 1 154.75 146.37 3.41 o 2 4 1 451.48 465.38 10.07 o 3 4 1 175.70 170.55 6.12 o 4 4 1 148.40 137.01 5.33 o 5 4 1 24.11 27.59 1.92 o 6 4 1 0.94 1.20 0.74 o -8 5 1 12.16 18.58 1.80 o -7 5 1 10.29 17.47 1.73 o -6 5 1 86.59 80.01 3.40 o -5 5 1 145.98 149.12 5.38 o -4 5 1 1.03 1.97 0.25 o -3 5 1 581.50 582.92 10.26 o -2 5 1 430.34 452.34 9.86 o -1 5 1 3791.07 4250.28 89.33 o 0 5 1 216.15 227.73 6.40 o 1 5 1 18.99 18.41 0.73 o 2 5 1 344.67 340.17 11.16 o 3 5 1 106.52 102.28 4.16 o 4 5 1 69.36 65.12 3.16 o 5 5 1 4.93 5.46 1.05 o -8 6 1 0.00 0.46 0.77 o -6 6 1 269.18 270.24 9.12 o -5 6 1 12.74 14.03 1.15 o -4 6 1 241.40 234.20 5.57 o -3 6 1 309.81 314.19 7.13 o -2 6 1 23.89 19.64 0.86 o -1 6 1 233.60 235.59 5.42 o 0 6 1 225.47 237.60 5.46 o 1 6 1 185.25 171.20 6.07 o 2 6 1 262.56 261.50 8.98 o 3 6 1 133.88 112.60 4.57 o 4 6 1 28.24 27.62 1.91 o -8 7 1 4.93 10.84 1.96 o -7 7 1 34.01 33.32 2.11 o -6 7 1 24.62 22.90 1.63 o -5 7 1 73.53 74.80 3.32 o -4 7 1 24.41 26.30 1.14 o -3 7 1 190.56 198.20 4.80 o -2 7 1 186.52 185.66 4.49 o -1 7 1 1.89 0.84 0.22 o 0 7 1 46.28 49.93 1.57 o 1 7 1 6.03 5.41 0.82 o 2 7 1 10.19 11.18 1.06 o 3 7 1 11.88 11.23 1.25 o 4 7 1 4.32 5.41 1.01 o -7 8 1 0.67 0.45 0.41 o -6 8 1 72.51 68.57 3.30 o -5 8 1 459.19 472.67 10.80 o -4 8 1 32.47 30.96 2.75 o -3 8 1 195.91 177.66 4.44 o -2 8 1 4.96 6.54 0.57 o -1 8 1 415.45 434.03 16.90 o 0 8 1 2.89 4.31 0.74 o 1 8 1 3.42 3.09 0.67 o 2 8 1 9.74 10.82 1.24 o 3 8 1 2.22 3.38 0.77 o -7 9 1 35.80 33.17 2.25 o -6 9 1 28.02 24.53 1.86 o -5 9 1 358.69 386.87 9.11 o -4 9 1 64.37 59.23 2.03 o -3 9 1 33.11 29.42 1.26 o -2 9 1 5.50 5.63 0.97 o -1 9 1 276.25 254.30 8.86 o 0 9 1 0.84 3.06 0.69 o 1 9 1 43.14 42.60 2.44 o 2 9 1 1.87 0.70 0.46 o -6 10 1 50.28 55.47 3.02 o -5 10 1 59.60 60.00 2.89 o -4 10 1 15.27 15.39 0.97 o -3 10 1 2.55 4.09 0.55 o -2 10 1 9.51 8.38 0.72 o -1 10 1 126.70 115.91 4.81 o 0 10 1 5.90 6.30 1.01 o 1 10 1 0.76 1.53 0.57 o -5 11 1 40.14 40.32 1.75 o -4 11 1 0.10 0.26 0.28 o -3 11 1 18.88 15.86 0.97 o -2 11 1 0.53 1.49 0.52 o -1 11 1 15.49 21.01 1.68 o 0 -11 2 1.03 1.63 0.65 o 1 -11 2 19.19 25.51 1.87 o 2 -11 2 5.46 5.38 1.00 o 3 -11 2 80.50 84.82 2.70 o 4 -11 2 9.94 9.85 0.88 o 5 -11 2 47.07 55.83 2.20 o -1 -10 2 38.57 38.75 2.44 o 0 -10 2 8.04 5.96 1.00 o 1 -10 2 6.67 7.32 1.05 o 2 -10 2 38.88 37.83 2.27 o 3 -10 2 74.31 75.03 2.43 o 4 -10 2 11.05 10.02 0.87 o 5 -10 2 8.28 7.84 0.84 o 6 -10 2 4.54 6.65 1.13 o -3 -9 2 2.18 1.32 0.67 o -2 -9 2 2.52 1.44 0.58 o -1 -9 2 27.68 24.58 1.77 o 0 -9 2 1.52 0.50 0.36 o 1 -9 2 36.96 36.56 2.08 o 2 -9 2 10.43 10.25 0.69 o 3 -9 2 114.89 117.97 3.32 o 4 -9 2 8.54 9.23 0.81 o 5 -9 2 1.28 2.28 0.67 o 6 -9 2 63.37 71.30 3.56 o -4 -8 2 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