#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:59:31 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180937 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/17/2201786.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_2201786_Fobs loop_ _publ_author_name 'Vasiliev, Alexander D.' 'Astachov, Alexander M.' 'Molokeev, Maxim S.' 'Kruglyakova, Ludmila A.' 'Stepanov, Rudolf S.' _publ_section_title ; 1-Ethyl-2-nitroguanidine ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o193 _journal_page_last o194 _journal_volume 59 _journal_year 2003 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 96.119 _cell_angle_gamma 90.000 _cell_length_a 8.9336 _cell_length_b 16.0870 _cell_length_c 4.3173 _exptl_crystal_F_000 280.00 _reflns_d_resolution_high 0.8202 _cod_data_source_file bt6224Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 01-14 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 94.05 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 0 646.38 545.88 3.21 o 4 0 0 107.59 97.15 3.34 o 6 0 0 260.06 251.17 5.52 o 8 0 0 9.79 10.74 0.62 o 10 0 0 0.00 0.00 0.20 o 1 1 0 1987.28 2074.54 8.24 o 2 1 0 328.04 283.96 2.29 o 3 1 0 5.74 4.31 0.13 o 4 1 0 621.18 546.59 9.11 o 5 1 0 15.22 16.46 0.36 o 6 1 0 4.03 4.83 0.14 o 7 1 0 5.82 5.72 0.20 o 8 1 0 46.23 46.21 2.49 o 9 1 0 36.99 37.76 2.09 o 10 1 0 51.35 53.30 3.04 o 0 2 0 19.27 19.90 0.24 o 1 2 0 132.32 141.16 2.71 o 2 2 0 0.08 0.15 0.11 o 3 2 0 1637.07 1446.38 19.79 o 4 2 0 171.96 156.87 0.89 o 5 2 0 11.19 12.30 0.32 o 6 2 0 145.66 152.97 2.30 o 7 2 0 36.22 34.87 0.65 o 8 2 0 129.33 130.43 3.99 o 9 2 0 156.15 162.19 5.36 o 10 2 0 0.20 0.33 0.19 o 1 3 0 1309.62 1119.62 119.97 o 2 3 0 29.83 26.14 0.78 o 3 3 0 12.88 21.47 5.70 o 4 3 0 1212.90 1199.79 17.02 o 5 3 0 227.91 224.23 3.56 o 6 3 0 20.99 19.33 0.45 o 7 3 0 30.92 30.39 0.61 o 8 3 0 13.34 13.39 0.48 o 9 3 0 58.54 62.91 0.87 o 10 3 0 65.37 68.77 2.76 o 0 4 0 4789.87 4998.58 16.18 o 1 4 0 2626.48 2376.35 270.56 o 2 4 0 15.16 9.72 0.21 o 3 4 0 550.68 548.63 19.39 o 4 4 0 67.45 70.36 0.64 o 5 4 0 200.92 220.61 2.86 o 6 4 0 101.21 97.58 0.98 o 7 4 0 62.41 60.76 0.86 o 8 4 0 0.19 0.06 0.23 o 9 4 0 7.20 6.87 0.46 o 10 4 0 0.42 0.63 0.19 o 1 5 0 97.27 88.28 0.72 o 2 5 0 117.37 98.38 2.43 o 3 5 0 218.08 219.83 7.25 o 4 5 0 18.85 19.24 0.37 o 5 5 0 159.66 163.57 1.69 o 6 5 0 198.91 203.50 2.49 o 7 5 0 49.40 54.59 0.83 o 8 5 0 4.20 4.07 0.13 o 9 5 0 13.43 16.24 1.12 o 10 5 0 5.40 4.66 0.30 o 0 6 0 2477.56 2389.57 13.64 o 1 6 0 820.60 748.57 23.89 o 2 6 0 5.78 7.92 0.25 o 3 6 0 7.02 9.26 0.26 o 4 6 0 34.53 48.86 12.32 o 5 6 0 39.83 41.36 1.41 o 6 6 0 210.28 207.80 2.27 o 7 6 0 29.27 32.54 0.66 o 8 6 0 39.09 41.40 1.78 o 9 6 0 0.30 0.05 0.20 o 10 6 0 0.05 0.06 0.16 o 1 7 0 338.35 366.70 15.16 o 2 7 0 412.65 424.24 15.30 o 3 7 0 88.88 109.67 5.88 o 4 7 0 273.96 285.14 8.81 o 5 7 0 16.81 20.72 0.47 o 6 7 0 57.58 57.55 0.82 o 7 7 0 21.32 21.73 0.56 o 8 7 0 10.07 9.81 0.29 o 9 7 0 4.41 4.83 0.36 o 10 7 0 17.74 18.02 0.35 o 0 8 0 56.09 52.71 0.77 o 1 8 0 0.60 0.35 0.14 o 2 8 0 50.78 45.41 0.54 o 3 8 0 11.47 12.24 0.60 o 4 8 0 161.70 170.98 6.93 o 5 8 0 5.91 6.92 0.20 o 6 8 0 21.50 24.04 0.57 o 7 8 0 0.03 0.00 0.22 o 8 8 0 28.62 31.08 0.62 o 9 8 0 11.30 10.91 0.30 o 1 9 0 91.68 107.24 1.06 o 2 9 0 12.15 13.51 0.35 o 3 9 0 151.79 155.20 7.72 o 4 9 0 64.44 61.47 0.79 o 5 9 0 18.52 17.45 0.50 o 6 9 0 0.50 0.66 0.09 o 7 9 0 29.59 27.83 1.19 o 8 9 0 27.99 28.30 0.58 o 9 9 0 27.28 30.26 0.50 o 0 10 0 232.10 250.21 1.97 o 1 10 0 929.03 975.61 31.83 o 2 10 0 218.12 214.70 5.59 o 3 10 0 351.53 348.86 13.56 o 4 10 0 16.07 14.65 0.69 o 5 10 0 3.09 3.70 0.10 o 6 10 0 181.02 194.53 2.21 o 7 10 0 55.22 55.94 0.99 o 8 10 0 8.07 9.37 0.27 o 9 10 0 0.11 0.31 0.16 o 1 11 0 35.91 41.80 0.63 o 2 11 0 2.11 2.10 0.22 o 3 11 0 104.16 116.08 3.98 o 4 11 0 0.10 0.15 0.22 o 5 11 0 87.65 95.16 1.85 o 6 11 0 186.04 195.93 7.74 o 7 11 0 7.88 9.37 0.27 o 8 11 0 13.09 11.80 0.51 o 0 12 0 153.93 152.53 1.76 o 1 12 0 10.10 11.96 0.34 o 2 12 0 2.95 3.44 0.18 o 3 12 0 29.86 28.90 0.80 o 4 12 0 121.57 117.42 2.32 o 5 12 0 9.89 11.56 0.33 o 6 12 0 5.36 6.40 0.29 o 7 12 0 93.13 96.20 1.73 o 8 12 0 8.24 7.50 0.22 o 1 13 0 0.16 0.41 0.20 o 2 13 0 180.24 183.17 6.10 o 3 13 0 333.84 348.71 2.08 o 4 13 0 245.63 251.15 1.77 o 5 13 0 35.75 40.86 1.18 o 6 13 0 2.35 2.49 0.11 o 7 13 0 0.45 1.56 0.39 o 8 13 0 0.03 0.18 0.14 o 0 14 0 216.66 224.60 2.35 o 1 14 0 41.16 36.96 0.93 o 2 14 0 103.02 104.39 1.64 o 3 14 0 171.55 171.98 5.87 o 4 14 0 2.44 1.68 0.08 o 5 14 0 5.68 5.37 0.42 o 6 14 0 9.90 10.38 0.32 o 7 14 0 66.02 69.51 2.20 o 1 15 0 50.35 48.17 0.79 o 2 15 0 119.05 118.89 2.38 o 3 15 0 7.47 6.32 0.18 o 4 15 0 44.52 48.88 1.78 o 5 15 0 3.43 3.60 0.10 o 6 15 0 53.14 54.22 1.51 o 0 16 0 0.39 0.91 0.32 o 1 16 0 33.16 37.74 0.69 o 2 16 0 7.85 7.53 0.20 o 3 16 0 3.48 4.34 0.30 o 4 16 0 12.71 14.40 0.88 o 5 16 0 31.62 34.72 0.54 o 6 16 0 0.09 0.39 0.23 o 1 17 0 2.03 1.73 0.11 o 2 17 0 120.19 117.01 1.08 o 3 17 0 1.27 1.50 0.07 o 4 17 0 4.81 4.66 0.18 o 5 17 0 9.07 9.54 0.27 o 0 18 0 2.20 2.69 0.11 o 1 18 0 42.18 37.81 0.58 o 2 18 0 12.15 10.17 0.29 o 3 18 0 5.64 4.89 0.14 o 4 18 0 1.79 2.48 0.07 o 1 19 0 2.28 3.36 0.28 o 2 19 0 37.45 36.98 0.83 o -9 0 1 123.26 117.20 1.65 o -7 0 1 17.64 15.99 0.61 o -5 0 1 6.49 7.33 0.27 o -3 0 1 2754.32 2527.08 14.39 o -1 0 1 795.65 740.23 5.55 o 1 0 1 5326.53 5556.46 22.88 o 3 0 1 78.85 81.45 0.85 o 5 0 1 320.54 334.47 2.28 o 7 0 1 98.84 90.17 1.47 o 9 0 1 15.38 15.06 0.59 o -10 1 1 1.75 2.08 0.10 o -9 1 1 15.82 16.84 0.67 o -8 1 1 430.45 413.23 3.21 o -7 1 1 153.21 152.15 1.85 o -6 1 1 57.99 52.42 0.98 o -5 1 1 37.37 31.28 0.67 o -4 1 1 225.80 241.28 1.59 o -3 1 1 153.11 128.25 1.01 o -2 1 1 15.23 21.13 0.38 o -1 1 1 629.63 629.59 5.12 o 0 1 1 213.39 253.71 1.06 o 1 1 1 8844.88 9367.91 33.87 o 2 1 1 130.27 115.55 0.89 o 3 1 1 12.76 13.99 0.39 o 4 1 1 2.55 3.05 0.13 o 5 1 1 217.52 217.99 1.85 o 6 1 1 0.00 0.20 0.25 o 7 1 1 1.31 1.09 0.11 o 8 1 1 0.23 0.56 0.30 o 9 1 1 26.03 30.00 0.84 o 10 1 1 23.98 27.93 0.66 o -10 2 1 30.10 30.22 0.73 o -9 2 1 2.01 2.02 0.11 o -8 2 1 0.76 1.09 0.39 o -7 2 1 41.53 42.65 1.00 o -6 2 1 34.72 29.36 0.75 o -5 2 1 4.78 3.41 0.12 o -4 2 1 408.10 446.18 2.21 o -3 2 1 639.90 615.69 6.63 o -2 2 1 230.59 229.70 1.20 o -1 2 1 267.33 254.99 1.16 o 0 2 1 2676.56 3019.59 12.98 o 1 2 1 511.59 488.45 4.88 o 2 2 1 5167.84 5387.14 23.86 o 3 2 1 208.18 194.86 1.35 o 4 2 1 293.95 272.36 1.84 o 5 2 1 337.87 348.22 2.38 o 6 2 1 2.16 2.31 0.11 o 7 2 1 31.43 33.72 0.95 o 8 2 1 0.05 0.00 0.32 o 9 2 1 0.02 0.01 0.30 o 10 2 1 23.02 23.62 0.60 o -10 3 1 16.32 16.15 0.55 o -9 3 1 5.18 3.72 0.15 o -8 3 1 173.19 177.56 2.09 o -7 3 1 188.49 172.76 1.99 o -6 3 1 7.97 8.50 0.36 o -5 3 1 107.87 124.07 1.36 o -4 3 1 217.50 211.79 1.56 o -3 3 1 24.13 31.19 0.54 o -2 3 1 462.95 429.75 5.07 o -1 3 1 507.71 464.79 4.87 o 0 3 1 1395.91 1449.58 8.91 o 1 3 1 544.91 543.91 5.44 o 2 3 1 933.00 936.80 8.08 o 3 3 1 6.42 4.65 0.20 o 4 3 1 290.35 294.16 1.96 o 5 3 1 117.67 117.18 1.41 o 6 3 1 81.27 89.81 1.39 o 7 3 1 26.82 23.72 0.82 o 8 3 1 11.95 13.18 0.55 o 9 3 1 0.53 0.53 0.10 o 10 3 1 1.35 1.41 0.09 o -10 4 1 7.59 7.57 0.31 o -9 4 1 41.98 38.78 0.95 o -8 4 1 87.01 83.26 1.45 o -7 4 1 0.40 0.46 0.10 o -6 4 1 56.64 56.14 1.07 o -5 4 1 286.92 278.82 2.09 o -4 4 1 1452.64 1417.90 12.66 o -3 4 1 340.19 346.96 1.85 o -2 4 1 38.09 29.69 0.50 o -1 4 1 221.48 232.11 1.26 o 0 4 1 93.74 94.04 0.79 o 1 4 1 2358.51 2449.36 13.50 o 2 4 1 66.31 55.54 0.70 o 3 4 1 7.05 4.90 0.17 o 4 4 1 10.91 9.54 0.38 o 5 4 1 1.89 1.92 0.10 o 6 4 1 92.78 87.10 1.39 o 7 4 1 0.70 0.68 0.33 o 8 4 1 28.16 28.92 0.89 o 9 4 1 0.30 0.54 0.30 o 10 4 1 1.74 2.06 0.09 o -10 5 1 4.31 3.79 0.18 o -9 5 1 11.65 10.81 0.42 o -8 5 1 147.02 138.24 1.83 o -7 5 1 117.26 119.21 1.68 o -6 5 1 3.05 4.74 0.18 o -5 5 1 165.05 169.14 1.67 o -4 5 1 27.32 33.08 0.67 o -3 5 1 217.58 207.45 1.49 o -2 5 1 1549.07 1428.35 10.96 o -1 5 1 0.40 0.00 0.16 o 0 5 1 33.21 37.95 0.55 o 1 5 1 100.39 113.06 0.97 o 2 5 1 68.26 79.47 0.88 o 3 5 1 181.99 187.30 1.49 o 4 5 1 180.38 175.66 1.61 o 5 5 1 2.67 3.12 0.13 o 6 5 1 35.77 37.89 0.96 o 7 5 1 3.05 3.29 0.14 o 8 5 1 2.50 3.02 0.13 o 9 5 1 14.59 16.44 0.62 o 10 5 1 2.54 3.04 0.12 o -10 6 1 23.85 20.21 0.53 o -9 6 1 9.37 8.52 0.33 o -8 6 1 0.24 0.57 0.30 o -7 6 1 7.47 8.08 0.32 o -6 6 1 100.92 98.68 1.45 o -5 6 1 4.48 9.61 0.39 o -4 6 1 72.62 64.56 0.97 o -3 6 1 6.45 9.85 0.38 o -2 6 1 804.34 776.49 8.32 o -1 6 1 1.60 1.80 0.10 o 0 6 1 1025.76 1001.73 8.99 o 1 6 1 359.58 388.44 1.94 o 2 6 1 299.21 291.94 1.79 o 3 6 1 111.53 101.54 1.15 o 4 6 1 0.15 0.02 0.24 o 5 6 1 105.17 108.20 1.46 o 6 6 1 0.00 0.14 0.31 o 7 6 1 112.94 110.37 1.66 o 8 6 1 0.56 0.52 0.27 o 9 6 1 4.15 3.83 0.14 o -10 7 1 0.54 0.58 0.06 o -9 7 1 10.84 10.24 0.41 o -8 7 1 8.46 9.68 0.42 o -7 7 1 0.33 0.00 0.29 o -6 7 1 24.84 24.95 0.78 o -5 7 1 52.34 50.32 0.99 o -4 7 1 48.33 43.41 0.85 o -3 7 1 1.62 0.96 0.06 o -2 7 1 0.11 0.32 0.05 o -1 7 1 174.03 159.39 1.30 o 0 7 1 271.97 245.21 1.61 o 1 7 1 105.26 120.16 1.15 o 2 7 1 174.38 178.53 1.49 o 3 7 1 24.78 23.31 0.61 o 4 7 1 6.62 7.11 0.28 o 5 7 1 189.29 192.54 2.03 o 6 7 1 22.67 23.72 0.81 o 7 7 1 25.93 26.34 0.86 o 8 7 1 5.81 6.04 0.23 o 9 7 1 11.70 12.73 0.50 o -9 8 1 11.43 10.41 0.42 o -8 8 1 0.03 0.00 0.29 o -7 8 1 2.59 2.02 0.11 o -6 8 1 46.64 40.56 0.98 o -5 8 1 85.29 86.01 1.33 o -4 8 1 135.70 145.68 1.60 o -3 8 1 175.43 188.89 1.69 o -2 8 1 12.00 15.79 0.48 o -1 8 1 91.26 100.38 1.12 o 0 8 1 640.19 626.88 2.83 o 1 8 1 131.81 129.11 1.29 o 2 8 1 138.53 140.35 1.42 o 3 8 1 160.14 148.14 1.56 o 4 8 1 26.04 26.04 0.74 o 5 8 1 52.90 54.80 1.13 o 6 8 1 2.46 2.57 0.13 o 7 8 1 13.53 12.80 0.53 o 8 8 1 15.14 15.21 0.60 o 9 8 1 2.97 3.63 0.15 o -9 9 1 31.83 32.74 0.70 o -8 9 1 59.27 57.25 1.09 o -7 9 1 35.79 30.43 0.88 o -6 9 1 88.11 79.63 1.40 o -5 9 1 251.69 247.48 2.34 o -4 9 1 54.33 50.97 1.02 o -3 9 1 101.07 106.46 1.35 o -2 9 1 38.01 38.97 0.79 o -1 9 1 1.57 1.68 0.08 o 0 9 1 351.78 357.78 2.28 o 1 9 1 34.44 34.55 0.73 o 2 9 1 374.45 363.20 2.45 o 3 9 1 44.93 40.87 0.89 o 4 9 1 143.41 152.72 1.80 o 5 9 1 41.10 41.30 1.01 o 6 9 1 0.61 0.68 0.34 o 7 9 1 32.38 33.76 0.92 o 8 9 1 35.46 38.96 0.87 o 9 9 1 0.00 0.39 0.20 o -9 10 1 5.10 6.65 0.26 o -8 10 1 25.78 21.47 0.67 o -7 10 1 15.58 13.81 0.55 o -6 10 1 10.22 13.02 0.49 o -5 10 1 273.86 269.04 2.50 o -4 10 1 138.78 135.31 1.70 o -3 10 1 2.36 1.55 0.09 o -2 10 1 105.93 109.78 1.40 o -1 10 1 9.94 8.86 0.39 o 0 10 1 24.47 24.99 0.68 o 1 10 1 5.94 6.80 0.27 o 2 10 1 187.83 202.06 1.93 o 3 10 1 77.00 73.25 1.23 o 4 10 1 3.06 3.63 0.14 o 5 10 1 10.87 10.45 0.41 o 6 10 1 43.70 43.76 1.06 o 7 10 1 0.43 0.43 0.29 o 8 10 1 21.29 19.55 0.60 o -8 11 1 6.81 7.51 0.26 o -7 11 1 74.67 73.56 1.25 o -6 11 1 84.79 82.77 1.41 o -5 11 1 24.75 21.96 0.78 o -4 11 1 5.87 5.07 0.22 o -3 11 1 3.43 4.79 0.18 o -2 11 1 335.21 339.93 2.61 o -1 11 1 108.34 103.21 1.42 o 0 11 1 124.01 131.10 1.58 o 1 11 1 17.43 19.81 0.66 o 2 11 1 58.94 60.78 1.17 o 3 11 1 121.39 121.58 1.66 o 4 11 1 145.92 145.72 1.88 o 5 11 1 124.55 128.44 1.78 o 6 11 1 8.35 8.53 0.33 o 7 11 1 31.55 31.08 0.82 o 8 11 1 0.02 0.00 0.23 o -8 12 1 8.60 9.31 0.37 o -7 12 1 7.27 5.62 0.26 o -6 12 1 0.00 0.13 0.30 o -5 12 1 58.79 56.38 1.18 o -4 12 1 209.94 215.11 2.26 o -3 12 1 15.26 14.85 0.60 o -2 12 1 198.15 198.88 2.11 o -1 12 1 78.68 65.63 1.20 o 0 12 1 21.55 18.17 0.67 o 1 12 1 1.38 0.97 0.32 o 2 12 1 5.79 4.41 0.18 o 3 12 1 14.63 13.83 0.59 o 4 12 1 195.98 209.76 2.28 o 5 12 1 116.62 115.25 1.67 o 6 12 1 15.40 16.46 0.66 o 7 12 1 41.55 40.07 0.84 o 8 12 1 14.90 13.30 0.42 o -8 13 1 6.89 8.70 0.33 o -7 13 1 4.46 3.62 0.16 o -6 13 1 148.18 144.18 1.72 o -5 13 1 7.04 8.21 0.33 o -4 13 1 5.70 6.65 0.26 o -3 13 1 46.18 41.51 1.04 o -2 13 1 0.05 0.47 0.30 o -1 13 1 36.33 32.12 0.89 o 0 13 1 16.86 13.53 0.50 o 1 13 1 271.52 281.24 2.58 o 2 13 1 0.20 0.67 0.32 o 3 13 1 84.81 85.96 1.47 o 4 13 1 79.74 78.70 1.40 o 5 13 1 4.52 4.76 0.19 o 6 13 1 1.77 2.17 0.11 o 7 13 1 3.09 3.24 0.12 o -7 14 1 0.75 1.16 0.08 o -6 14 1 38.14 44.40 0.90 o -5 14 1 96.74 100.49 1.46 o -4 14 1 11.98 12.90 0.49 o -3 14 1 177.55 183.78 2.12 o -2 14 1 270.74 269.98 2.58 o -1 14 1 5.29 8.68 0.33 o 0 14 1 7.62 6.19 0.23 o 1 14 1 0.06 0.63 0.31 o 2 14 1 17.56 19.47 0.73 o 3 14 1 1.45 1.64 0.12 o 4 14 1 11.11 12.40 0.51 o 5 14 1 39.83 39.79 0.92 o 6 14 1 0.03 0.28 0.24 o 7 14 1 2.00 1.88 0.08 o -6 15 1 10.83 9.22 0.38 o -5 15 1 2.97 3.45 0.13 o -4 15 1 40.08 39.92 0.94 o -3 15 1 3.42 3.23 0.14 o -2 15 1 128.22 134.69 1.80 o -1 15 1 146.54 151.46 1.93 o 0 15 1 113.36 111.98 1.66 o 1 15 1 42.34 41.06 1.04 o 2 15 1 109.41 110.75 1.63 o 3 15 1 12.45 12.66 0.54 o 4 15 1 40.82 41.61 0.96 o 5 15 1 0.18 0.17 0.25 o 6 15 1 13.90 14.81 0.46 o -6 16 1 12.29 13.69 0.42 o -5 16 1 26.78 26.18 0.65 o -4 16 1 8.65 9.13 0.38 o -3 16 1 24.60 27.89 0.79 o -2 16 1 0.00 0.00 0.29 o -1 16 1 230.12 231.58 2.29 o 0 16 1 27.55 28.14 0.84 o 1 16 1 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