#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/69/2216963.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_2216963_Fobs loop_ _publ_author_name 'Liu, Xiao-Lan' 'Zhao, Yue' 'Li, Zhi-Gang' 'Liu, Yong-Hong' _publ_section_title ; Methyl 3-methyl-5-oxo-4-(phenylhydrazono)-4,5-dihydro-1H-pyrazole-1-carbodithioate ; _journal_coeditor_code BV2082 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o152 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 93.770 _cell_angle_beta 97.947 _cell_angle_gamma 91.422 _cell_length_a 5.0915 _cell_length_b 10.9705 _cell_length_c 11.9398 _exptl_crystal_F_000 342.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file bv2082Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' tbw37_0m in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 175.34 _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 1148.84 1203.77 11.64 o 2 0 0 80.47 94.20 2.14 o 3 0 0 880.34 875.11 20.38 o 4 0 0 18.69 15.96 1.99 o 5 0 0 27.06 26.79 2.71 o -5 1 0 100.15 101.25 7.59 o -4 1 0 124.36 127.50 3.67 o -3 1 0 48.96 22.64 14.17 o -2 1 0 851.85 863.19 8.08 o -1 1 0 2710.50 2773.03 39.18 o 0 1 0 8.17 12.06 0.41 o 1 1 0 18.12 16.73 5.90 o 2 1 0 972.30 994.02 32.97 o 3 1 0 155.26 148.22 4.65 o 4 1 0 31.07 33.68 2.27 o 5 1 0 2.05 1.69 1.30 o -5 2 0 393.08 376.96 8.62 o -4 2 0 533.39 515.45 15.38 o -3 2 0 1.61 0.27 0.72 o -2 2 0 419.94 425.84 7.87 o -1 2 0 7.85 10.52 0.68 o 0 2 0 6885.38 6618.72 64.88 o 1 2 0 4902.09 4686.15 86.60 o 2 2 0 51.69 44.73 2.68 o 3 2 0 92.38 66.66 29.14 o 4 2 0 180.31 173.07 7.03 o 5 2 0 31.32 34.98 3.12 o -5 3 0 115.41 110.74 4.32 o -4 3 0 87.74 97.05 4.46 o -3 3 0 537.35 530.40 6.66 o -2 3 0 100.99 123.84 2.63 o -1 3 0 11.84 8.20 0.68 o 0 3 0 11.24 10.23 1.02 o 1 3 0 75.43 84.01 2.20 o 2 3 0 47.06 46.92 1.36 o 3 3 0 322.03 320.74 14.53 o 4 3 0 5.79 4.03 1.31 o 5 3 0 1.39 1.02 1.13 o -5 4 0 337.65 340.86 9.09 o -4 4 0 586.29 599.21 8.16 o -3 4 0 395.15 413.10 7.37 o -2 4 0 433.46 436.57 5.36 o -1 4 0 668.19 666.63 11.40 o 0 4 0 0.09 0.46 0.23 o 1 4 0 228.24 231.75 8.90 o 2 4 0 43.93 45.80 2.09 o 3 4 0 31.55 29.54 3.12 o 4 4 0 40.36 41.07 3.84 o 5 4 0 404.97 416.26 14.26 o -5 5 0 1.04 2.52 2.44 o -4 5 0 207.11 202.83 7.35 o -3 5 0 0.02 0.38 0.61 o -2 5 0 189.79 150.87 3.11 o -1 5 0 610.57 622.18 5.41 o 0 5 0 93.13 88.12 2.42 o 1 5 0 276.87 260.45 7.07 o 2 5 0 42.17 37.59 1.42 o 3 5 0 264.72 286.65 15.82 o 4 5 0 19.76 19.71 4.65 o 5 5 0 0.02 0.00 1.63 o -5 6 0 28.71 36.14 3.64 o -4 6 0 2.12 0.77 1.20 o -3 6 0 109.05 109.05 4.35 o -2 6 0 305.88 309.72 4.64 o -1 6 0 271.78 256.02 9.28 o 0 6 0 472.78 479.41 6.14 o 1 6 0 328.35 336.18 10.46 o 2 6 0 118.70 122.98 6.35 o 3 6 0 61.00 70.38 7.33 o 4 6 0 44.83 52.83 5.09 o 5 6 0 26.41 24.04 4.21 o -5 7 0 71.92 73.03 4.99 o -4 7 0 140.11 144.65 9.13 o -3 7 0 13.14 10.00 1.50 o -2 7 0 68.74 76.19 2.52 o -1 7 0 9.96 12.06 1.05 o 0 7 0 169.51 178.24 4.15 o 1 7 0 0.84 0.00 0.46 o 2 7 0 42.85 41.14 5.16 o 3 7 0 100.72 112.69 7.91 o 4 7 0 142.90 145.52 8.49 o -4 8 0 18.42 27.39 3.13 o -3 8 0 47.43 41.31 3.21 o -2 8 0 81.60 76.87 2.69 o -1 8 0 272.81 279.09 4.65 o 0 8 0 500.29 434.97 71.12 o 1 8 0 117.11 125.79 4.07 o 2 8 0 8.77 10.60 1.50 o 3 8 0 50.55 53.85 5.16 o 4 8 0 82.10 83.18 6.79 o -4 9 0 11.08 14.88 2.71 o -3 9 0 223.46 220.48 7.71 o -2 9 0 0.59 0.36 0.96 o -1 9 0 101.81 101.22 3.04 o 0 9 0 192.63 189.64 3.95 o 1 9 0 31.01 30.17 2.22 o 2 9 0 160.93 160.73 7.88 o 3 9 0 43.24 43.73 4.82 o 4 9 0 1.62 2.78 1.97 o -3 10 0 189.07 191.93 6.96 o -2 10 0 11.09 11.64 1.97 o -1 10 0 778.91 830.38 9.03 o 0 10 0 971.13 1016.32 9.58 o 1 10 0 24.70 25.95 2.26 o 2 10 0 51.45 60.37 5.30 o 3 10 0 29.83 31.98 4.69 o -3 11 0 3.46 6.20 2.41 o -2 11 0 1.77 1.07 1.22 o -1 11 0 63.99 65.17 3.51 o 0 11 0 8.13 6.41 1.25 o 1 11 0 508.84 525.73 14.46 o 2 11 0 5.33 4.14 2.17 o 3 11 0 23.85 23.02 4.21 o -2 12 0 0.53 0.62 1.32 o -1 12 0 10.05 10.30 1.92 o 0 12 0 274.65 285.82 10.53 o 1 12 0 5.24 5.64 2.51 o 2 12 0 3.34 1.63 2.11 o 0 -13 1 2.61 1.90 1.97 o -2 -12 1 39.85 42.37 5.09 o -1 -12 1 106.63 115.30 7.40 o 0 -12 1 0.34 0.41 1.56 o 1 -12 1 0.16 1.22 1.03 o 2 -12 1 39.32 39.97 3.63 o -3 -11 1 19.87 18.27 3.94 o -2 -11 1 28.64 26.01 4.07 o -1 -11 1 395.38 401.12 12.77 o 0 -11 1 1.35 1.36 1.10 o 1 -11 1 0.84 0.90 0.67 o 2 -11 1 23.91 26.80 2.77 o 3 -11 1 4.10 3.08 1.65 o -3 -10 1 32.24 34.02 4.62 o -2 -10 1 304.04 312.37 11.54 o -1 -10 1 23.36 16.57 2.85 o 0 -10 1 29.40 31.17 2.63 o 1 -10 1 346.08 294.53 28.41 o 2 -10 1 0.00 0.00 1.01 o 3 -10 1 13.25 12.49 2.44 o -4 -9 1 0.00 0.00 1.63 o -3 -9 1 1.73 5.03 2.31 o -2 -9 1 36.36 37.76 4.07 o -1 -9 1 1.72 2.22 0.76 o 0 -9 1 576.19 579.12 15.53 o 1 -9 1 33.61 31.08 1.82 o 2 -9 1 22.70 29.77 1.98 o 3 -9 1 0.35 0.00 2.17 o 4 -9 1 4.19 1.09 1.46 o -4 -8 1 47.47 48.69 5.30 o -3 -8 1 0.91 1.70 1.49 o -2 -8 1 31.25 28.45 3.33 o -1 -8 1 184.38 197.27 5.47 o 0 -8 1 206.09 196.59 6.08 o 1 -8 1 504.90 507.38 6.25 o 2 -8 1 793.00 815.33 9.67 o 3 -8 1 21.95 19.42 2.11 o 4 -8 1 477.29 489.81 17.18 o -5 -7 1 119.03 121.96 8.62 o -4 -7 1 60.22 60.78 5.64 o -3 -7 1 114.87 122.77 6.93 o -2 -7 1 520.95 560.53 44.17 o -1 -7 1 255.79 267.81 12.00 o 0 -7 1 86.42 105.41 2.49 o 1 -7 1 358.51 347.16 5.87 o 2 -7 1 71.94 72.27 2.54 o 3 -7 1 8.77 5.80 1.17 o 4 -7 1 313.67 316.72 9.44 o 5 -7 1 0.04 0.30 1.56 o -5 -6 1 17.52 16.91 3.80 o -4 -6 1 200.18 202.63 9.44 o -3 -6 1 319.58 357.81 24.31 o -2 -6 1 11.40 13.90 1.32 o -1 -6 1 890.35 929.61 31.67 o 0 -6 1 19.42 24.46 1.19 o 1 -6 1 201.55 221.17 3.63 o 2 -6 1 2.02 3.68 0.81 o 3 -6 1 20.74 18.83 1.60 o 4 -6 1 97.27 95.60 3.56 o 5 -6 1 140.90 148.19 6.65 o -5 -5 1 11.60 13.31 3.33 o -4 -5 1 224.54 235.16 9.85 o -3 -5 1 203.02 221.71 6.35 o -2 -5 1 728.65 724.27 27.17 o -1 -5 1 450.19 435.30 16.07 o 0 -5 1 15.20 18.35 0.96 o 1 -5 1 1350.82 1458.59 45.12 o 2 -5 1 273.33 306.63 4.61 o 3 -5 1 11.31 13.49 1.38 o 4 -5 1 48.20 48.50 2.61 o 5 -5 1 37.55 43.08 3.63 o -5 -4 1 28.66 27.71 4.21 o -4 -4 1 21.88 22.80 2.38 o -3 -4 1 51.71 50.92 1.85 o -2 -4 1 9.02 6.70 0.68 o -1 -4 1 702.18 732.19 35.31 o 0 -4 1 2345.75 2433.19 33.09 o 1 -4 1 160.40 140.43 4.63 o 2 -4 1 224.11 247.59 3.97 o 3 -4 1 938.68 962.27 25.26 o 4 -4 1 36.66 38.85 2.30 o 5 -4 1 4.87 3.20 1.22 o -5 -3 1 22.91 20.98 3.67 o -4 -3 1 82.67 83.09 3.82 o -3 -3 1 3.17 4.01 1.04 o -2 -3 1 153.32 150.32 2.48 o -1 -3 1 770.97 738.35 24.09 o 0 -3 1 0.39 2.73 0.38 o 1 -3 1 22.22 24.76 1.08 o 2 -3 1 4402.29 4677.51 75.25 o 3 -3 1 653.38 634.04 13.70 o 4 -3 1 0.40 0.41 0.77 o 5 -3 1 269.54 261.60 7.42 o -5 -2 1 208.99 202.21 14.12 o -4 -2 1 838.71 928.83 30.80 o -3 -2 1 422.29 467.47 13.83 o -2 -2 1 121.75 127.71 5.56 o -1 -2 1 174.65 156.15 1.80 o 0 -2 1 125.48 127.15 4.72 o 1 -2 1 44.89 36.61 1.21 o 2 -2 1 856.23 846.28 6.76 o 3 -2 1 19.98 19.74 1.44 o 4 -2 1 673.91 661.41 10.36 o 5 -2 1 101.80 101.28 7.79 o -6 -1 1 2.09 4.67 1.89 o -5 -1 1 290.77 304.44 12.19 o -4 -1 1 258.44 282.48 11.03 o -3 -1 1 1357.23 1382.77 67.46 o -2 -1 1 1684.03 1735.53 36.35 o -1 -1 1 0.03 0.04 0.24 o 0 -1 1 2960.50 2891.64 18.50 o 1 -1 1 674.88 665.59 38.60 o 2 -1 1 14.46 15.34 1.27 o 3 -1 1 58.57 51.62 2.44 o 4 -1 1 208.68 208.33 8.12 o 5 -1 1 17.49 15.80 2.35 o -6 0 1 22.81 19.30 2.69 o -5 0 1 20.46 21.45 2.47 o -4 0 1 188.75 198.23 4.45 o -3 0 1 93.15 85.97 2.52 o -2 0 1 106.38 18.96 21.53 o -1 0 1 117.89 124.87 3.06 o 1 0 1 1255.85 1256.15 22.05 o 2 0 1 33.57 34.78 1.39 o 3 0 1 12.35 16.70 1.30 o 4 0 1 127.28 136.30 4.15 o 5 0 1 373.22 347.44 22.88 o -6 1 1 90.34 104.51 7.94 o -5 1 1 171.54 115.05 58.90 o -4 1 1 64.72 44.43 33.27 o -3 1 1 422.59 462.22 5.77 o -2 1 1 1251.64 1279.64 11.66 o -1 1 1 1679.20 1640.85 17.89 o 0 1 1 1201.67 1308.25 31.03 o 1 1 1 18.34 17.01 1.60 o 2 1 1 102.02 94.55 6.12 o 3 1 1 113.37 120.03 7.39 o 4 1 1 22.07 22.60 2.23 o 5 1 1 0.11 0.00 1.04 o -5 2 1 103.23 103.69 4.90 o -4 2 1 37.87 40.10 2.22 o -3 2 1 1.34 1.49 0.64 o -2 2 1 308.78 298.74 5.09 o -1 2 1 19.47 17.10 0.85 o 0 2 1 113.46 104.30 1.39 o 1 2 1 13281.35 12861.40 71.44 o 2 2 1 24.66 26.96 1.09 o 3 2 1 633.43 680.83 31.23 o 4 2 1 633.15 602.10 10.08 o 5 2 1 132.18 131.14 5.57 o -5 3 1 42.70 42.36 3.43 o -4 3 1 108.23 103.27 3.32 o -3 3 1 734.13 773.44 7.59 o -2 3 1 145.04 153.51 4.06 o -1 3 1 474.85 478.32 6.72 o 0 3 1 339.18 385.37 4.34 o 1 3 1 53.90 56.61 1.95 o 2 3 1 310.84 267.39 2.74 o 3 3 1 357.61 357.79 6.84 o 4 3 1 142.16 142.70 5.11 o 5 3 1 124.31 129.00 5.91 o -5 4 1 200.21 203.10 10.02 o -4 4 1 715.20 705.18 8.57 o -3 4 1 90.76 91.54 2.76 o -2 4 1 476.02 477.20 9.30 o -1 4 1 4353.00 4586.22 19.83 o 0 4 1 1.37 1.90 0.43 o 1 4 1 580.32 574.76 16.26 o 2 4 1 150.77 140.91 45.63 o 3 4 1 0.64 0.00 0.49 o 4 4 1 79.83 45.62 28.93 o 5 4 1 115.99 118.69 7.57 o -5 5 1 39.82 38.56 3.52 o -4 5 1 15.92 14.87 2.17 o -3 5 1 186.02 186.83 3.87 o -2 5 1 1985.90 2029.63 13.03 o -1 5 1 138.30 161.58 2.68 o 0 5 1 42.40 36.00 1.32 o 1 5 1 346.68 243.25 105.01 o 2 5 1 330.94 335.62 8.62 o 3 5 1 51.00 49.54 2.82 o 4 5 1 82.10 85.53 7.40 o 5 5 1 0.02 0.00 1.49 o -5 6 1 11.28 13.69 2.58 o -4 6 1 100.84 104.76 5.06 o -3 6 1 514.91 534.22 14.67 o -2 6 1 1.36 1.38 0.61 o -1 6 1 987.34 1007.45 13.33 o 0 6 1 1154.34 1191.93 25.26 o 1 6 1 14.94 14.75 5.07 o 2 6 1 131.83 135.50 4.04 o 3 6 1 56.17 57.43 3.70 o 4 6 1 28.90 29.24 2.76 o 5 6 1 44.74 42.17 5.23 o -5 7 1 73.15 79.52 7.67 o -4 7 1 77.33 78.70 6.86 o -3 7 1 13.46 9.72 1.82 o -2 7 1 68.47 71.92 2.37 o -1 7 1 370.76 330.71 4.55 o 0 7 1 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84.44 101.80 4.69 o 0 12 1 63.84 11.14 2.38 o 1 12 1 41.81 47.53 5.09 o 0 -13 2 210.47 238.76 10.66 o -2 -12 2 5.89 3.33 2.24 o -1 -12 2 4.74 4.62 2.31 o 0 -12 2 2.33 2.82 1.37 o 1 -12 2 30.55 29.80 2.80 o 2 -12 2 101.72 127.88 13.85 o -3 -11 2 53.68 62.34 6.18 o -2 -11 2 28.11 35.04 4.55 o -1 -11 2 7.67 5.91 2.31 o 0 -11 2 37.24 38.76 2.78 o 1 -11 2 52.70 48.28 3.31 o 2 -11 2 40.18 40.94 3.23 o 3 -11 2 46.60 51.94 9.57 o -3 -10 2 407.80 429.03 14.67 o -2 -10 2 169.26 170.44 8.56 o -1 -10 2 66.25 65.20 3.21 o 0 -10 2 595.22 574.08 19.93 o 1 -10 2 5.28 2.79 0.91 o 2 -10 2 53.72 56.52 3.38 o 3 -10 2 90.27 96.05 5.07 o -4 -9 2 64.74 74.29 6.79 o -3 -9 2 34.23 34.77 4.28 o -2 -9 2 177.80 179.07 8.28 o -1 -9 2 135.88 133.35 4.24 o 0 -9 2 198.07 192.61 5.99 o 1 -9 2 1053.34 1038.81 13.82 o 2 -9 2 425.55 456.61 6.99 o 3 -9 2 23.06 25.56 2.04 o 4 -9 2 27.75 31.62 4.24 o -4 -8 2 22.12 25.67 4.28 o -3 -8 2 47.33 53.24 4.96 o -2 -8 2 28.69 23.97 3.19 o -1 -8 2 710.71 736.34 35.52 o 0 -8 2 272.68 253.64 9.19 o 1 -8 2 206.94 161.70 21.38 o 2 -8 2 266.10 256.11 4.96 o 3 -8 2 0.17 0.56 0.88 o 4 -8 2 17.72 19.02 2.83 o -5 -7 2 3.29 4.21 2.51 o -4 -7 2 62.19 65.53 5.70 o -3 -7 2 32.44 31.17 3.67 o -2 -7 2 53.86 53.51 2.42 o -1 -7 2 178.21 182.68 8.53 o 0 -7 2 3.02 2.54 0.63 o 1 -7 2 37.64 42.38 2.26 o 2 -7 2 521.67 570.49 13.28 o 3 -7 2 213.67 206.88 4.80 o 4 -7 2 12.04 9.67 1.60 o 5 -7 2 1.10 1.30 1.63 o -5 -6 2 70.60 83.59 6.86 o -4 -6 2 173.28 167.46 8.56 o -3 -6 2 225.60 229.25 8.90 o -2 -6 2 15.42 17.01 1.62 o -1 -6 2 173.52 217.24 13.97 o 0 -6 2 262.70 286.42 7.78 o 1 -6 2 0.01 0.08 0.50 o 2 -6 2 680.32 697.81 7.59 o 3 -6 2 564.43 587.52 10.23 o 4 -6 2 8.49 9.10 1.47 o 5 -6 2 192.64 198.88 16.98 o -5 -5 2 0.27 0.00 1.49 o -4 -5 2 1.95 1.02 1.49 o -3 -5 2 108.10 111.18 3.89 o -2 -5 2 324.26 291.39 10.68 o -1 -5 2 792.03 860.61 48.55 o 0 -5 2 120.53 126.91 2.28 o 1 -5 2 212.20 248.70 3.65 o 2 -5 2 15.47 16.41 1.28 o 3 -5 2 1.26 0.08 0.68 o 4 -5 2 0.06 0.00 0.73 o 5 -5 2 52.82 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