#------------------------------------------------------------------------------ #$Date: 2011-11-08 16:24:06 +0200 (Tue, 08 Nov 2011) $ #$Revision: 29951 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/19/2231979.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_2231979_Fobs loop_ _publ_author_name 'Mu, Xiao-Gang' 'Wang, Xuan-Jun' 'Liu, Xiang-Xuan' 'Cui, Hu' 'Wang, Huanchun' _publ_section_title ; 1,1-Dimethylhydrazin-1-ium picrate ; _journal_coeditor_code LH5325 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2749 _journal_volume 67 _journal_year 2011 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 98.298 _cell_angle_gamma 90.000 _cell_length_a 14.2038 _cell_length_b 8.1932 _cell_length_c 21.2330 _exptl_crystal_F_000 1200.00 _reflns_d_resolution_high 0.7661 _[local]_cod_data_source_file lh5325Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I C2/c R = 0.05' _shelx_refln_list_code 4 _shelx_f_calc_maximum 302.25 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' 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 2 0 0 335.33 238.29 11.57 o 4 0 0 8141.99 7632.37 133.88 o 6 0 0 15443.27 14981.30 258.37 o 8 0 0 230.85 336.27 20.22 o 10 0 0 1410.77 1501.09 44.36 o 12 0 0 318.22 336.77 25.50 o 14 0 0 420.54 460.39 44.54 o 16 0 0 91.74 112.78 27.18 o 18 0 0 19.09 8.68 18.51 o 1 1 0 6176.02 5878.05 108.16 o 3 1 0 712.42 717.40 14.94 o 5 1 0 1807.70 1743.51 27.91 o 7 1 0 1510.30 1655.34 29.43 o 9 1 0 3446.47 3670.47 56.85 o 11 1 0 148.43 147.41 13.77 o 13 1 0 46.26 52.15 10.20 o 15 1 0 3.87 0.35 9.14 o 17 1 0 0.64 13.84 12.66 o 0 2 0 395.66 366.24 15.33 o 2 2 0 19200.80 15616.21 233.03 o 4 2 0 5957.95 5782.38 73.91 o 6 2 0 2598.82 3114.55 45.60 o 8 2 0 1246.18 1254.52 40.90 o 10 2 0 930.75 976.68 28.86 o 12 2 0 0.19 -2.87 6.42 o 14 2 0 51.50 55.44 13.34 o 16 2 0 154.07 224.99 37.02 o 18 2 0 1.24 15.04 21.98 o 1 3 0 7187.35 6706.06 76.01 o 3 3 0 3013.00 3245.68 47.15 o 5 3 0 157.78 186.55 8.35 o 7 3 0 250.79 291.47 16.76 o 9 3 0 7.07 19.49 6.63 o 11 3 0 120.47 133.13 26.32 o 13 3 0 210.37 151.35 37.31 o 15 3 0 168.43 208.02 26.12 o 17 3 0 26.72 26.03 20.82 o 0 4 0 149.64 151.04 9.39 o 2 4 0 851.90 775.65 16.43 o 4 4 0 1044.44 1184.81 18.72 o 6 4 0 351.84 380.09 25.74 o 8 4 0 16.77 43.08 17.06 o 10 4 0 170.46 205.32 21.74 o 12 4 0 238.33 193.53 36.15 o 14 4 0 41.49 23.24 12.84 o 16 4 0 32.51 42.23 23.42 o 1 5 0 5.39 12.63 3.09 o 3 5 0 107.91 112.11 8.15 o 5 5 0 157.81 151.51 15.53 o 7 5 0 56.12 57.44 9.61 o 9 5 0 98.16 58.56 13.73 o 11 5 0 77.87 54.33 11.01 o 13 5 0 186.25 158.91 23.63 o 15 5 0 56.30 39.86 16.47 o 0 6 0 111.14 89.94 14.51 o 2 6 0 8.26 8.20 4.63 o 4 6 0 124.81 115.57 12.44 o 6 6 0 41.15 30.84 8.26 o 8 6 0 52.52 39.18 12.10 o 10 6 0 571.26 598.58 31.35 o 12 6 0 287.90 214.88 35.28 o 14 6 0 65.85 60.73 22.56 o 1 7 0 355.08 335.30 19.05 o 3 7 0 13.84 9.70 6.65 o 5 7 0 14.60 6.92 6.85 o 7 7 0 8.53 -2.20 6.88 o 9 7 0 13.37 14.18 16.56 o 11 7 0 16.76 4.17 12.15 o 13 7 0 8.89 42.80 21.98 o 0 8 0 417.07 348.18 41.06 o 2 8 0 1.22 -4.22 7.22 o 4 8 0 324.59 306.47 24.01 o 6 8 0 98.53 88.24 14.78 o 8 8 0 0.00 8.32 8.59 o 10 8 0 31.95 27.49 13.46 o 12 8 0 58.42 82.71 24.87 o 1 9 0 0.59 -2.90 15.62 o 3 9 0 52.41 44.58 12.52 o 5 9 0 39.93 64.10 16.25 o 7 9 0 52.27 45.23 16.79 o 0 10 0 761.94 695.21 68.83 o 2 10 0 55.69 59.93 23.71 o 4 10 0 37.34 22.57 11.42 o 6 10 0 12.41 12.72 19.66 o -17 1 1 28.70 24.40 15.91 o -15 1 1 18.73 29.08 14.46 o -13 1 1 264.73 231.66 25.84 o -11 1 1 376.96 432.53 26.74 o -9 1 1 656.42 653.95 21.51 o -7 1 1 52.91 55.69 7.93 o -5 1 1 10752.98 10147.62 125.43 o -3 1 1 8242.24 7632.65 93.07 o -1 1 1 1851.32 1916.31 36.15 o 1 1 1 0.91 -2.85 2.85 o 3 1 1 71412.07 41022.04 1276.77 o 5 1 1 14418.54 13977.96 170.14 o 7 1 1 1524.54 1517.05 27.92 o 9 1 1 438.61 411.61 16.38 o 11 1 1 403.42 429.63 22.58 o 13 1 1 146.18 140.10 20.42 o 15 1 1 77.16 72.32 15.54 o 17 1 1 1.44 30.08 17.93 o -18 2 1 3.00 25.45 20.24 o -16 2 1 541.61 471.38 50.90 o -14 2 1 8.61 19.34 9.43 o -12 2 1 545.47 584.97 26.59 o -10 2 1 997.61 953.26 28.50 o -8 2 1 10.40 6.10 3.55 o -6 2 1 6032.33 6448.95 84.37 o -4 2 1 6843.72 6785.67 99.52 o -2 2 1 912.57 824.24 16.10 o 0 2 1 26321.09 18360.00 197.20 o 2 2 1 18340.99 16177.25 269.00 o 4 2 1 754.56 657.16 14.73 o 6 2 1 7787.36 8411.06 107.85 o 8 2 1 7.04 14.91 4.38 o 10 2 1 574.36 568.98 21.80 o 12 2 1 42.43 48.62 9.88 o 14 2 1 291.26 271.77 27.14 o 16 2 1 6.74 5.78 14.46 o -17 3 1 115.07 115.10 28.92 o -15 3 1 0.37 2.53 11.34 o -13 3 1 101.49 74.87 16.22 o -11 3 1 6.75 8.79 7.66 o -9 3 1 94.46 105.22 11.14 o -7 3 1 1080.22 1227.99 60.28 o -5 3 1 555.55 595.55 13.12 o -3 3 1 3224.68 3401.65 44.07 o -1 3 1 1941.57 1940.19 30.63 o 1 3 1 7547.52 7267.24 84.19 o 3 3 1 477.13 464.40 13.59 o 5 3 1 1381.64 1360.18 21.64 o 7 3 1 1166.71 1117.32 22.75 o 9 3 1 269.76 248.03 15.89 o 11 3 1 41.83 19.12 9.59 o 13 3 1 60.39 33.08 12.78 o 15 3 1 2.61 13.41 12.23 o 17 3 1 7.96 11.57 17.35 o -16 4 1 206.09 190.81 26.84 o -14 4 1 0.45 -2.14 9.86 o -12 4 1 76.31 76.85 15.84 o -10 4 1 393.93 481.10 42.80 o -8 4 1 36.39 26.03 9.41 o -6 4 1 45.31 70.34 8.77 o -4 4 1 2365.87 2470.88 36.65 o -2 4 1 258.90 286.72 10.45 o 0 4 1 2702.39 2837.65 37.56 o 2 4 1 1693.53 1615.74 28.71 o 4 4 1 134.45 191.53 9.51 o 6 4 1 1289.67 1307.65 36.82 o 8 4 1 10.53 21.25 9.78 o 10 4 1 176.86 156.14 19.56 o 12 4 1 102.67 76.55 33.26 o 14 4 1 125.32 126.35 20.82 o 16 4 1 59.63 54.32 29.21 o -15 5 1 1.75 21.57 14.43 o -13 5 1 163.53 211.33 25.83 o -11 5 1 269.68 242.24 20.20 o -9 5 1 19.61 16.33 7.59 o -7 5 1 50.44 53.82 20.82 o -5 5 1 0.11 0.65 4.34 o -3 5 1 501.43 511.10 14.90 o -1 5 1 38.63 54.72 4.76 o 1 5 1 31.07 35.85 5.09 o 3 5 1 123.17 125.60 9.49 o 5 5 1 107.68 92.21 9.25 o 7 5 1 23.57 41.14 17.20 o 9 5 1 33.12 10.63 7.35 o 11 5 1 383.15 361.72 30.84 o 13 5 1 59.21 63.44 16.71 o 15 5 1 3.67 -1.81 13.01 o -14 6 1 279.12 268.37 38.75 o -12 6 1 202.54 214.86 51.76 o -10 6 1 710.80 671.78 29.80 o -8 6 1 6.32 2.37 6.32 o -6 6 1 366.88 407.12 33.82 o -4 6 1 386.49 387.96 19.91 o -2 6 1 840.84 845.06 20.28 o 0 6 1 1112.29 1140.65 43.49 o 2 6 1 231.88 233.34 12.25 o 4 6 1 268.65 247.12 14.96 o 6 6 1 667.25 687.47 27.72 o 8 6 1 23.32 24.07 8.58 o 10 6 1 26.28 46.22 13.89 o 12 6 1 166.98 157.21 22.93 o 14 6 1 1.31 4.63 17.35 o -13 7 1 103.04 82.13 24.29 o -11 7 1 55.29 47.37 15.24 o -9 7 1 91.17 97.25 14.43 o -7 7 1 83.44 81.47 12.38 o -5 7 1 21.05 17.46 6.59 o -3 7 1 47.59 40.96 9.96 o -1 7 1 56.30 67.23 9.82 o 1 7 1 295.00 314.08 18.61 o 3 7 1 500.04 460.85 51.50 o 5 7 1 66.17 76.30 10.06 o 7 7 1 582.58 504.85 32.06 o 9 7 1 12.49 13.16 10.13 o 11 7 1 32.02 36.85 14.41 o 13 7 1 23.05 19.09 16.77 o -12 8 1 1.33 -1.74 14.46 o -10 8 1 8.96 18.96 12.35 o -8 8 1 31.77 6.97 11.23 o -6 8 1 468.23 404.76 34.18 o -4 8 1 8.58 1.11 6.40 o -2 8 1 61.66 73.32 12.81 o 0 8 1 205.09 213.74 23.51 o 2 8 1 96.76 129.63 15.61 o 4 8 1 555.53 539.81 31.08 o 6 8 1 193.92 176.09 22.56 o 8 8 1 21.71 41.91 14.98 o 10 8 1 7.99 3.88 13.88 o 12 8 1 3.11 19.66 18.51 o -7 9 1 30.96 32.42 14.00 o -5 9 1 0.97 -6.98 10.76 o -3 9 1 257.57 230.01 22.23 o -1 9 1 68.55 84.95 17.98 o 1 9 1 183.11 198.36 24.53 o 3 9 1 68.26 66.35 13.89 o 5 9 1 88.57 107.04 18.00 o 7 9 1 48.74 75.77 26.03 o -6 10 1 2.01 9.25 20.24 o -4 10 1 65.17 78.78 15.98 o -2 10 1 1.09 -5.43 11.43 o 0 10 1 160.63 179.10 26.09 o 2 10 1 47.36 55.83 17.64 o 4 10 1 6.43 -0.84 11.65 o -18 0 2 21.09 9.83 18.51 o -16 0 2 29.47 5.78 15.62 o -14 0 2 1608.80 1642.02 76.35 o -12 0 2 1954.65 1786.61 74.61 o -10 0 2 1436.50 1426.61 42.53 o -8 0 2 46.68 44.54 8.18 o -6 0 2 651.75 545.97 19.42 o -4 0 2 7046.47 6849.19 121.48 o -2 0 2 4421.73 4054.44 104.69 o 2 0 2 0.00 -3.05 3.05 o 4 0 2 5230.01 4626.58 86.41 o 6 0 2 601.13 563.85 20.40 o 8 0 2 7664.56 8003.00 150.54 o 10 0 2 36.41 53.82 10.95 o 12 0 2 517.50 516.06 32.39 o 14 0 2 14.92 46.27 17.93 o 16 0 2 140.24 150.38 28.92 o 18 0 2 15.06 -5.21 17.35 o -17 1 2 6.01 0.02 10.42 o -15 1 2 5.51 20.78 10.83 o -13 1 2 817.51 769.60 29.00 o -11 1 2 169.42 159.22 14.47 o -9 1 2 249.21 257.74 14.55 o -7 1 2 337.99 354.98 11.98 o -5 1 2 13803.88 13136.63 159.78 o -3 1 2 671.22 698.39 12.21 o -1 1 2 5324.42 5280.60 131.87 o 1 1 2 2947.90 3609.19 46.80 o 3 1 2 5783.86 5760.92 72.66 o 5 1 2 817.24 889.52 17.93 o 7 1 2 199.15 177.65 9.94 o 9 1 2 996.83 1177.68 26.94 o 11 1 2 826.93 748.43 29.04 o 13 1 2 100.98 112.41 13.99 o 15 1 2 110.69 95.24 38.75 o 17 1 2 24.87 39.91 21.98 o -18 2 2 64.15 70.56 27.18 o -16 2 2 535.55 530.37 53.79 o -14 2 2 161.49 159.51 16.53 o -12 2 2 5.14 4.51 9.57 o -10 2 2 847.19 815.69 26.23 o -8 2 2 451.26 429.42 24.61 o -6 2 2 957.90 974.29 24.13 o -4 2 2 5216.71 5406.26 81.45 o -2 2 2 2523.61 2744.13 34.65 o 0 2 2 847.04 875.72 14.32 o 2 2 2 49079.33 33885.59 813.96 o 4 2 2 9076.80 9266.23 103.62 o 6 2 2 6687.90 7154.80 93.76 o 8 2 2 335.80 360.19 16.49 o 10 2 2 7.92 3.40 5.54 o 12 2 2 322.39 280.89 21.49 o 14 2 2 96.15 27.46 12.66 o 16 2 2 0.15 -12.15 13.88 o -17 3 2 272.36 172.36 35.86 o -15 3 2 204.82 249.86 42.80 o -13 3 2 339.90 343.04 30.63 o -11 3 2 3.55 3.89 5.99 o -9 3 2 689.25 710.63 23.79 o -7 3 2 205.07 217.95 13.30 o -5 3 2 408.64 429.06 15.97 o -3 3 2 2904.17 2893.97 38.76 o -1 3 2 1675.66 1817.78 23.34 o 1 3 2 574.51 591.99 14.11 o 3 3 2 32.56 46.71 4.52 o 5 3 2 14561.35 14266.02 144.43 o 7 3 2 167.30 188.77 16.86 o 9 3 2 162.18 226.69 21.54 o 11 3 2 8.54 4.39 8.13 o 13 3 2 114.57 79.78 23.42 o 15 3 2 59.31 29.52 14.57 o 17 3 2 11.50 21.40 18.51 o -16 4 2 39.74 64.86 18.38 o -14 4 2 34.37 51.75 15.08 o -12 4 2 160.43 151.96 20.41 o -10 4 2 304.41 286.94 25.98 o -8 4 2 102.23 114.83 15.56 o -6 4 2 1270.53 1298.92 26.95 o -4 4 2 7918.45 8275.00 98.84 o -2 4 2 973.31 1027.26 25.22 o 0 4 2 123.57 133.69 6.20 o 2 4 2 9.15 23.50 4.16 o 4 4 2 1047.67 1036.22 20.65 o 6 4 2 1.08 -1.15 4.53 o 8 4 2 1.70 0.17 5.31 o 10 4 2 99.31 70.72 13.89 o 12 4 2 750.39 668.18 42.51 o 14 4 2 12.64 7.19 11.12 o 16 4 2 1.76 -0.96 14.07 o -15 5 2 44.50 17.21 13.20 o -13 5 2 3.38 -8.02 8.02 o -11 5 2 938.58 870.43 62.99 o -9 5 2 88.32 119.29 13.74 o -7 5 2 3.51 -4.99 4.99 o -5 5 2 0.22 -1.35 4.33 o -3 5 2 369.23 389.49 13.54 o -1 5 2 888.51 949.05 17.17 o 1 5 2 84.74 98.24 7.48 o 3 5 2 163.26 154.41 14.17 o 5 5 2 1408.86 1438.95 31.74 o 7 5 2 40.25 51.55 13.07 o 9 5 2 73.85 54.91 10.21 o 11 5 2 8.58 9.14 10.06 o 13 5 2 1.50 -7.06 9.62 o 15 5 2 43.57 47.43 21.40 o -14 6 2 1.12 17.35 16.77 o -12 6 2 4.19 6.92 9.29 o -10 6 2 117.84 85.08 13.13 o -8 6 2 4.89 12.53 7.57 o -6 6 2 14.40 27.68 8.14 o -4 6 2 1078.70 1050.23 27.46 o -2 6 2 1176.84 1238.69 30.20 o 0 6 2 516.99 549.86 16.92 o 2 6 2 480.79 459.28 16.76 o 4 6 2 5.11 4.85 5.10 o 6 6 2 148.62 155.05 17.27 o 8 6 2 298.82 283.92 20.33 o 10 6 2 13.51 25.45 19.09 o 12 6 2 10.40 12.26 17.06 o 14 6 2 0.85 12.72 16.77 o -13 7 2 11.95 15.04 17.35 o -11 7 2 122.72 115.62 16.39 o -9 7 2 130.52 131.46 15.99 o -7 7 2 304.22 284.30 21.29 o -5 7 2 13.88 8.87 7.62 o -3 7 2 1053.22 1015.58 56.15 o -1 7 2 818.98 846.99 30.80 o 1 7 2 626.11 697.09 23.99 o 3 7 2 1043.47 1044.94 28.21 o 5 7 2 205.89 167.60 24.41 o 7 7 2 4.47 14.01 7.89 o 9 7 2 5.52 16.17 11.53 o 11 7 2 43.94 24.62 13.66 o 13 7 2 17.30 17.35 20.24 o -12 8 2 0.99 1.16 15.62 o -10 8 2 87.68 79.64 14.20 o -8 8 2 84.46 46.41 15.40 o -6 8 2 249.99 230.59 26.66 o -4 8 2 6.36 1.63 7.83 o -2 8 2 143.32 151.43 28.06 o 0 8 2 40.11 41.44 10.49 o 2 8 2 616.54 619.75 32.68 o 4 8 2 88.57 87.27 13.66 o 6 8 2 32.55 24.80 15.52 o 8 8 2 108.06 95.88 23.42 o 10 8 2 45.02 78.66 23.71 o -9 9 2 0.09 0.00 16.19 o -7 9 2 1.82 4.53 13.25 o -5 9 2 287.51 286.49 52.05 o -3 9 2 6.05 5.17 8.56 o -1 9 2 402.75 429.35 37.88 o 1 9 2 33.52 18.51 12.27 o 3 9 2 313.69 254.50 42.81 o 5 9 2 2.06 12.31 11.96 o 7 9 2 15.83 18.51 19.66 o -6 10 2 0.00 -1.74 15.04 o -4 10 2 2.07 5.47 13.43 o -2 10 2 27.57 37.69 19.09 o 0 10 2 614.80 622.24 45.37 o 2 10 2 22.01 35.99 14.31 o 4 10 2 2.68 -5.66 12.06 o 6 10 2 13.38 35.86 23.14 o -17 1 3 16.99 13.01 11.04 o -15 1 3 396.09 402.24 30.88 o -13 1 3 170.99 164.34 33.26 o -11 1 3 590.39 597.21 23.13 o -9 1 3 69.41 77.41 7.57 o -7 1 3 3849.88 3714.00 55.26 o -5 1 3 312.42 272.41 8.96 o -3 1 3 4286.04 4112.66 61.98 o -1 1 3 8528.80 7998.18 143.72 o 1 1 3 3407.21 3040.59 36.83 o 3 1 3 1286.37 1160.12 18.84 o 5 1 3 4610.84 4495.17 71.65 o 7 1 3 13.33 15.45 4.34 o 9 1 3 29.99 64.14 14.68 o 11 1 3 51.24 68.57 8.79 o 13 1 3 9.88 13.56 7.45 o 15 1 3 32.75 49.21 15.33 o 17 1 3 0.05 -9.25 14.46 o -18 2 3 0.19 -16.19 17.35 o -16 2 3 412.19 533.27 54.37 o -14 2 3 548.53 601.83 35.37 o -12 2 3 399.23 412.68 46.55 o -10 2 3 66.91 64.92 9.43 o -8 2 3 434.57 546.38 20.14 o -6 2 3 532.51 556.02 17.64 o -4 2 3 2701.25 3009.20 63.74 o -2 2 3 12313.07 10495.44 149.22 o 0 2 3 1369.60 1215.51 18.23 o 2 2 3 91354.17 51518.21 1533.94 o 4 2 3 733.12 736.08 12.41 o 6 2 3 410.71 364.95 12.44 o 8 2 3 1798.97 1819.56 33.84 o 10 2 3 647.48 641.86 23.33 o 12 2 3 207.42 209.52 17.09 o 14 2 3 499.15 495.69 48.29 o 16 2 3 19.89 -2.89 16.77 o -17 3 3 162.30 156.74 32.39 o -15 3 3 31.32 17.61 12.65 o -13 3 3 42.35 98.42 24.58 o -11 3 3 0.00 -5.14 5.36 o -9 3 3 431.60 451.63 20.85 o -7 3 3 354.10 442.86 17.49 o -5 3 3 138.52 172.38 10.78 o -3 3 3 3551.56 3537.63 50.64 o -1 3 3 2119.14 1999.39 25.36 o 1 3 3 3633.97 3788.12 48.20 o 3 3 3 274.78 341.93 12.00 o 5 3 3 8036.65 8003.55 85.07 o 7 3 3 319.65 352.14 20.79 o 9 3 3 33.60 15.33 18.80 o 11 3 3 310.35 303.02 26.76 o 13 3 3 69.85 55.32 14.72 o 15 3 3 80.17 65.91 17.23 o 17 3 3 103.16 145.75 35.28 o -16 4 3 3.34 2.19 13.37 o -14 4 3 51.43 62.48 16.38 o -12 4 3 19.02 16.80 12.44 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