#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:21:09 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180853 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/84/2018418.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_2018418_Fobs loop_ _publ_author_name 'Bek\"o, S\'andor L.' 'Urmann, David' 'Lakatos, Andrea' 'Glaubitz, Clemens' 'Schmidt, Martin U.' _publ_section_title ; Nimustine hydrochloride: the first crystal structure determination of a 2-chloroethyl-N-nitrosourea hydrochloride derivative by X-ray powder diffraction and solid-state NMR ; _journal_coeditor_code LG3071 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o144 _journal_page_last o148 _journal_volume 68 _journal_year 2012 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90 _cell_angle_beta 93.23530(71) _cell_angle_gamma 90 _cell_length_a 5.25191(12) _cell_length_b 12.24009(29) _cell_length_c 21.40883(45) _cod_data_source_file lg3071Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_f_squared_multiplier 1 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz '-x, -y, -z' '-x, y+1/2, -z+1/2' 'x, -y+1/2, z+1/2' '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 0 0 2 1.50 1.50 474575.15 o 0 1 1 3.42 3.43 1086243.52 o 0 1 2 7.11 7.12 967801.00 o 0 1 3 15.19 15.08 5957633.67 o 0 2 0 0.99 0.99 1839.96 o 0 2 1 19.19 19.01 1000184.83 o 0 0 4 1.26 1.26 94932.28 o 0 2 2 5.86 5.90 1124924.33 o 1 0 0 8.12 8.20 339673.47 o 0 1 4 0.12 0.12 135.85 o 1 1 0 1.18 1.21 1143.15 o 1 0 -2 4.43 4.54 3069.37 o 1 -1 -1 0.70 0.70 31.95 o 1 1 1 0.97 0.95 1853.56 o 0 2 3 0.13 0.12 413.32 o 1 0 2 0.79 0.78 94.26 o 1 -1 -2 0.01 0.01 4.92 o 1 1 2 30.83 29.93 260133.58 o 1 -1 -3 2.61 2.67 51131.07 o 0 1 5 13.87 13.87 1268421.66 o 0 2 4 1.83 1.82 139822.01 o 0 3 1 5.64 5.65 122699.54 o 1 2 0 0.22 0.22 7494.63 o 1 -2 -1 25.12 25.46 53928.17 o 1 1 3 31.19 31.26 761600.79 o 1 2 1 42.37 41.99 301895.42 o 1 0 -4 9.72 9.63 24861.28 o 0 3 2 8.22 8.18 375872.05 o 1 -2 -2 79.85 82.06 3774576.96 o 1 2 2 1.79 1.81 87401.24 o 1 -1 -4 59.26 60.50 3038037.55 o 1 0 4 0.08 0.08 2722.57 o 0 0 6 0.05 0.05 268.67 o 1 -2 -3 15.37 15.51 4751100.89 o 0 3 3 18.67 18.83 5229169.80 o 0 2 5 56.89 56.40 16047354.25 o 1 1 4 95.51 92.96 7463735.45 o 0 1 6 4.16 4.09 104744.41 o 1 2 3 48.88 47.90 1511313.00 o 1 -1 -5 12.71 12.77 607300.45 o 1 -2 -4 45.16 45.77 2429998.24 o 0 3 4 39.78 39.87 9858999.33 o 1 3 0 0.19 0.20 9435.09 o 1 -3 -1 78.71 80.42 6836535.74 o 1 3 1 4.06 4.07 93121.36 o 1 2 4 14.46 13.84 489388.72 o 1 1 5 0.67 0.65 2884.33 o 1 -3 -2 0.20 0.20 3723.76 o 0 2 6 1.13 1.17 27517.96 o 0 4 0 8.97 9.10 176053.30 o 1 3 2 28.88 29.08 1150656.69 o 0 4 1 16.83 17.07 1194265.45 o 1 0 -6 6.79 6.90 661188.27 o 1 -2 -5 1.95 1.91 30319.56 o 1 -3 -3 0.37 0.37 1604.68 o 0 1 7 2.31 2.31 4586.51 o 0 3 5 7.12 7.14 107300.55 o 0 4 2 25.86 25.82 639751.64 o 1 -1 -6 0.34 0.34 7016.21 o 1 3 3 16.82 16.50 1291253.46 o 1 0 6 1.92 1.91 1800.86 o 1 2 5 4.56 4.55 208136.48 o 0 4 3 2.05 2.10 8814.59 o 1 -3 -4 25.84 26.69 2325441.90 o 1 1 6 0.10 0.10 5251.34 o 0 2 7 26.17 25.99 6327166.08 o 1 3 4 0.14 0.14 3545.12 o 1 -2 -6 8.63 8.94 124493.29 o 0 3 6 6.65 6.80 616786.22 o 0 0 8 29.17 29.53 8563092.50 o 0 4 4 0.01 0.01 837.43 o 1 4 0 0.96 0.96 34296.26 o 1 -1 -7 3.43 3.43 105995.17 o 1 -4 -1 0.02 0.02 82.24 o 2 0 0 2.25 2.31 53827.68 o 1 -3 -5 33.77 34.34 1370829.35 o 1 4 1 13.91 14.06 495318.24 o 0 1 8 1.48 1.48 16098.98 o 1 2 6 40.52 40.07 6479033.39 o 1 -4 -2 9.45 9.33 383393.76 o 2 0 -2 5.24 5.16 168438.13 o 2 1 0 16.98 16.97 162548.90 o 2 -1 -1 10.57 10.58 91306.00 o 1 4 2 0.12 0.12 582.55 o 1 3 5 0.23 0.23 246.70 o 2 1 1 0.83 0.84 512.87 o 2 -1 -2 4.69 4.67 30191.98 o 1 1 7 17.18 16.92 149524.81 o 2 0 2 22.95 22.20 104415.37 o 1 -4 -3 16.85 16.51 961741.05 o 0 4 5 0.59 0.59 5077.62 o 1 -2 -7 0.26 0.26 5233.42 o 2 1 2 1.09 1.11 69048.56 o 2 -1 -3 0.72 0.72 1287.18 o 1 4 3 2.99 2.98 20229.88 o 0 2 8 28.01 28.12 4886910.50 o 0 3 7 0.08 0.08 8484.13 o 1 0 -8 7.11 7.26 549195.76 o 0 5 1 5.46 5.55 179288.18 o 1 -3 -6 1.20 1.22 13383.40 o 2 2 0 0.34 0.34 4278.61 o 2 -2 -1 7.45 7.46 84893.78 o 2 0 -4 0.28 0.28 3077.85 o 1 -4 -4 0.01 0.01 27.19 o 1 -1 -8 0.25 0.25 1056.24 o 0 5 2 0.02 0.02 12.71 o 2 2 1 1.18 1.18 1790.87 o 2 -2 -2 11.98 12.02 76315.76 o 1 2 7 1.05 1.05 9563.20 o 2 1 3 1.51 1.51 14234.15 o 2 -1 -4 1.60 1.60 15804.60 o 1 3 6 0.38 0.39 13993.24 o 1 4 4 0.37 0.37 25315.65 o 0 1 9 0.46 0.45 29550.70 o 1 0 8 38.83 38.56 5120451.84 o 2 2 2 16.50 16.44 1346438.98 o 0 4 6 0.07 0.07 140.14 o 2 -2 -3 1.37 1.36 20008.86 o 0 5 3 11.39 11.22 34948.56 o 2 0 4 2.19 2.17 66860.44 o 1 1 8 0.25 0.24 329.08 o 1 -4 -5 0.40 0.39 8583.96 o 1 -2 -8 11.77 11.93 566976.88 o 2 1 4 1.09 1.10 51548.82 o 1 -3 -7 15.09 15.52 522944.40 o 2 -1 -5 8.27 8.45 318322.48 o 2 2 3 7.28 7.23 124329.29 o 2 -2 -4 0.14 0.13 2151.75 o 0 3 8 1.67 1.65 16792.84 o 0 5 4 0.36 0.35 11897.34 o 1 4 5 5.73 5.54 152896.23 o 1 5 0 3.59 3.49 49517.86 o 0 2 9 5.03 4.94 250390.90 o 1 -5 -1 7.74 7.63 350306.13 o 2 3 0 0.04 0.04 240.47 o 2 -3 -1 0.12 0.12 482.09 o 1 5 1 5.00 4.92 40582.86 o 2 3 1 5.54 5.42 26734.43 o 1 -5 -2 0.02 0.02 147.89 o 2 -3 -2 3.35 3.30 18995.07 o 1 3 7 1.61 1.59 6237.42 o 1 2 8 2.23 2.24 26948.27 o 1 -1 -9 12.19 12.21 60625.11 o 2 0 -6 44.37 44.50 347636.71 o 1 5 2 3.66 3.71 77857.05 o 0 4 7 0.19 0.19 4059.82 o 2 2 4 3.14 3.17 46561.60 o 1 -4 -6 19.34 19.61 605735.77 o 2 -2 -5 32.65 33.12 33292.79 o 2 1 5 1.66 1.68 9948.09 o 2 3 2 3.23 3.28 68327.29 o 2 -1 -6 1.25 1.27 27732.54 o 0 0 10 1.06 1.08 38530.69 o 2 -3 -3 0.68 0.69 19006.04 o 1 -5 -3 1.50 1.52 35417.30 o 0 5 5 15.59 15.73 1910542.79 o 0 1 10 0.15 0.16 3254.25 o 1 5 3 2.29 2.35 37727.21 o 1 4 6 6.22 6.19 53548.08 o 1 -3 -8 0.18 0.18 1513.84 o 1 1 9 0.05 0.05 307.37 o 2 3 3 0.11 0.11 758.77 o 1 -2 -9 0.42 0.43 2665.71 o 2 -3 -4 0.18 0.18 334.78 o 1 -5 -4 0.03 0.03 113.26 o 2 0 6 5.42 5.69 106570.89 o 2 2 5 0.00 0.00 48.31 o 0 3 9 5.41 5.70 164265.73 o 2 -2 -6 1.40 1.45 37509.35 o 0 6 0 5.52 5.58 216124.44 o 1 5 4 27.56 26.88 3188634.00 o 0 6 1 0.66 0.64 38128.73 o 2 1 6 0.19 0.19 10482.58 o 1 -4 -7 1.61 1.60 31572.16 o 1 3 8 2.85 2.82 113749.49 o 1 0 -10 1.65 1.62 31733.21 o 2 -1 -7 0.06 0.06 1180.63 o 0 2 10 3.59 3.54 57478.98 o 0 5 6 1.92 1.89 10444.97 o 0 4 8 0.28 0.27 2103.56 o 2 3 4 1.47 1.44 19712.77 o 0 6 2 0.10 0.10 2242.50 o 1 2 9 3.56 3.49 88047.54 o 2 -3 -5 0.23 0.23 2637.98 o 1 -1 -10 6.95 6.90 107697.97 o 2 4 0 14.87 14.77 194305.71 o 2 -4 -1 0.00 0.00 50.20 o 1 -5 -5 2.20 2.20 22949.20 o 2 4 1 2.29 2.34 6385.14 o 2 -4 -2 0.14 0.14 306.60 o 1 4 7 0.10 0.10 90.53 o 0 6 3 12.76 12.82 211614.76 o 1 5 5 0.03 0.03 111.82 o 2 2 6 2.28 2.29 12753.95 o 1 -3 -9 17.21 17.07 1492520.66 o 2 4 2 2.81 2.78 183541.14 o 1 0 10 0.86 0.85 37372.04 o 2 -2 -7 0.00 0.00 82.34 o 2 -4 -3 0.39 0.39 1543.35 o 2 0 -8 0.24 0.24 1052.06 o 2 3 5 5.88 5.82 502.02 o 0 1 11 2.35 2.39 38837.84 o 1 -2 -10 4.13 4.23 27479.90 o 1 1 10 2.08 2.13 33593.26 o 2 -3 -6 16.57 16.99 3491.61 o 2 1 7 0.29 0.29 13924.68 o 0 5 7 15.36 15.22 1086409.73 o 1 -4 -8 0.61 0.61 21294.73 o 0 6 4 0.00 0.00 11.51 o 1 -5 -6 3.99 3.97 13657.59 o 2 -1 -8 16.75 16.66 65689.92 o 1 6 0 7.27 7.20 93028.16 o 1 -6 -1 0.44 0.43 15246.74 o 2 4 3 0.84 0.82 28482.04 o 0 3 10 5.20 5.11 214637.45 o 2 -4 -4 0.37 0.37 13329.12 o 1 6 1 0.03 0.03 529.44 o 1 3 9 1.90 1.84 61326.24 o 1 -6 -2 5.22 5.08 122614.26 o 0 4 9 0.47 0.46 6365.88 o 1 6 2 0.59 0.59 7646.60 o 1 5 6 2.35 2.37 28896.75 o 1 4 8 11.19 11.20 379761.18 o 0 2 11 0.31 0.31 9828.46 o 1 2 10 0.22 0.22 7380.75 o 1 -6 -3 2.37 2.35 33153.85 o 2 2 7 32.66 32.30 258960.71 o 0 6 5 15.12 14.82 1111100.00 o 2 4 4 0.01 0.01 604.44 o 2 -2 -8 0.10 0.09 3377.81 o 2 3 6 3.25 3.18 67261.59 o 1 -1 -11 1.35 1.32 15020.76 o 2 -4 -5 6.65 6.51 25231.91 o 2 -3 -7 7.13 7.09 90300.03 o 1 6 3 6.50 6.48 64801.63 o 2 0 8 0.04 0.04 325.07 o 1 -5 -7 8.54 8.68 161708.18 o 1 -3 -10 0.02 0.02 55.76 o 0 5 8 0.03 0.03 84.75 o 1 -6 -4 0.01 0.01 36.21 o 2 1 8 8.85 8.74 22302.88 o 2 -1 -9 1.02 1.04 36060.03 o 1 -4 -9 7.05 7.23 197608.46 o 2 5 0 1.02 1.04 30524.06 o 2 -5 -1 6.65 6.79 182150.19 o 0 0 12 5.79 5.78 222399.63 o 1 6 4 1.84 1.83 45723.73 o 2 5 1 21.70 21.47 94699.87 o 1 -2 -11 0.85 0.84 6223.20 o 2 4 5 3.01 2.98 5621.83 o 2 -5 -2 9.50 9.42 36954.95 o 1 5 7 3.54 3.52 48811.54 o 1 1 11 10.32 10.34 700133.09 o 2 -4 -6 3.37 3.38 232469.22 o 0 6 6 8.03 8.05 501362.83 o 0 1 12 0.63 0.63 900.89 o 0 3 11 0.15 0.15 2014.05 o 2 5 2 0.38 0.40 16092.01 o 1 3 10 0.30 0.31 9614.09 o 0 4 10 10.16 10.42 314019.15 o 2 -5 -3 4.98 5.09 250364.73 o 1 -6 -5 0.25 0.26 11948.29 o 2 3 7 19.90 20.00 518208.64 o 3 0 0 0.55 0.55 8029.80 o 2 2 8 0.36 0.36 6553.97 o 0 7 1 2.09 2.05 88598.29 o 1 4 9 12.85 12.56 611285.77 o 2 -3 -8 1.95 1.91 79484.99 o 3 0 -2 0.76 0.75 22893.20 o 2 -2 -9 1.84 1.82 15522.36 o 3 -1 -1 1.76 1.76 24754.94 o 3 1 0 1.33 1.32 8948.12 o 1 -5 -8 4.91 4.88 18137.11 o 0 7 2 10.87 10.83 20874.87 o 1 6 5 5.26 5.25 22097.51 o 3 -1 -2 17.89 17.83 56216.27 o 2 5 3 1.93 1.91 19045.13 o 1 2 11 0.61 0.61 5237.49 o 3 1 1 4.23 4.19 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448778.01 o 1 7 1 10.48 10.62 209384.45 o 2 2 9 0.09 0.09 771.71 o 3 2 2 1.22 1.22 42484.12 o 1 -7 -2 0.80 0.80 31628.25 o 1 1 12 19.14 19.06 687950.34 o 2 -2 -10 0.04 0.04 159.03 o 1 -5 -9 0.00 0.00 61.54 o 0 4 11 8.89 8.70 467359.65 o 1 4 10 4.40 4.28 325627.03 o 1 3 11 11.38 11.04 869875.15 o 2 4 7 6.02 5.87 180357.08 o 3 -1 -5 0.26 0.25 7380.97 o 1 7 2 4.04 3.99 87322.07 o 3 0 4 8.40 8.34 121176.59 o 0 3 12 5.67 5.74 8076.74 o 2 -4 -8 22.16 22.73 7778.45 o 0 1 13 0.01 0.01 153.63 o 1 -6 -7 0.72 0.74 6834.26 o 3 -2 -4 0.19 0.20 1561.43 o 2 5 5 1.85 1.89 12645.54 o 2 -5 -6 7.14 7.11 152837.35 o 1 -7 -3 5.43 5.42 61058.49 o 0 6 8 0.97 0.97 14460.80 o 3 1 4 0.03 0.03 246.26 o 0 7 5 0.98 0.98 5326.74 o 3 2 3 4.81 4.83 33730.20 o 2 0 10 1.95 1.95 14123.34 o 0 5 10 0.03 0.03 34.56 o 2 6 0 0.00 0.00 3.98 o 2 -6 -1 2.31 2.33 3554.99 o 1 7 3 5.57 5.63 5338.78 o 3 -3 -1 4.55 4.61 3090.60 o 3 3 0 0.01 0.01 11.24 o 3 0 -6 0.13 0.14 108.01 o 1 5 9 6.54 6.63 51764.37 o 2 6 1 7.47 7.57 54219.88 o 3 -3 -2 0.05 0.05 314.64 o 1 2 12 0.03 0.03 176.34 o 2 -6 -2 2.97 3.01 13712.60 o 1 6 7 1.29 1.32 2462.81 o 2 1 10 0.10 0.10 10.91 o 3 3 1 1.26 1.29 5924.95 o 3 -2 -5 3.05 3.12 13511.82 o 1 -7 -4 0.06 0.06 136.85 o 3 -1 -6 4.73 4.84 17687.26 o 2 -1 -11 2.25 2.30 5930.58 o 0 2 13 0.03 0.03 60.47 o 1 -4 -11 1.26 1.27 2419.68 o 3 -3 -3 2.56 2.59 7806.03 o 2 6 2 0.03 0.03 84.71 o 2 -6 -3 14.89 14.94 112984.64 o 1 -3 -12 0.56 0.56 4682.86 o 1 -1 -13 1.07 1.07 10037.28 o 2 3 9 11.25 11.15 217457.23 o 3 2 4 0.14 0.14 2203.72 o 3 3 2 6.44 6.37 86031.95 o 1 7 4 0.05 0.05 519.20 o 2 5 6 0.54 0.53 3549.27 o 3 1 5 0.74 0.73 2107.93 o 2 -3 -10 3.66 3.62 41321.19 o 2 -5 -7 0.02 0.02 873.93 o 0 7 6 11.99 11.82 568460.27 o 2 4 8 0.66 0.65 1085.78 o 1 -6 -8 2.54 2.51 6484.28 o 3 -3 -4 7.14 7.09 38545.00 o 2 2 10 0.00 0.00 7.79 o 2 -4 -9 0.00 0.00 18.49 o 2 6 3 0.07 0.07 527.33 o 1 -5 -10 1.98 1.96 13659.18 o 2 -6 -4 0.30 0.30 1875.70 o 1 -7 -5 0.19 0.19 1133.09 o 3 -2 -6 0.63 0.62 1264.53 o 2 -2 -11 0.13 0.13 300.24 o 3 3 3 0.68 0.67 752.57 o 0 6 9 1.71 1.69 6808.90 o 1 4 11 0.01 0.01 33.42 o 1 -2 -13 5.13 5.13 5924.33 o 3 -1 -7 0.19 0.19 418.94 o 0 4 12 1.62 1.60 11194.84 o 1 7 5 0.54 0.53 1566.79 o 1 3 12 0.10 0.10 322.76 o 3 2 5 2.30 2.26 4848.63 o 3 0 6 1.51 1.49 6183.63 o 1 6 8 0.61 0.60 4537.92 o 1 1 13 0.19 0.19 1186.73 o 3 -3 -5 9.01 8.93 68448.40 o 0 8 0 0.00 0.00 1.30 o 2 6 4 1.66 1.64 13763.52 o 0 0 14 2.01 1.98 12449.32 o 0 8 1 0.27 0.26 5436.14 o 0 3 13 14.42 14.19 392127.09 o 2 -6 -5 3.92 3.86 98475.88 o 3 1 6 14.30 14.12 317558.85 o 0 5 11 1.33 1.31 18502.15 o 1 5 10 2.07 2.05 18515.82 o 3 -4 -1 0.82 0.81 686.97 o 2 5 7 0.01 0.01 34.67 o 3 4 0 1.35 1.34 8924.01 o 0 7 7 0.18 0.18 2222.72 o 3 3 4 0.80 0.79 7431.64 o 0 1 14 0.17 0.17 2375.89 o 0 8 2 2.19 2.20 44236.74 o 1 -7 -6 6.11 6.13 80429.11 o 2 -5 -8 2.75 2.77 49264.34 o 2 0 -12 0.56 0.56 9021.62 o 3 -4 -2 0.86 0.87 14868.70 o 2 1 11 0.51 0.51 627.94 o 3 4 1 2.75 2.75 2644.34 o 3 -2 -7 0.06 0.06 69.68 o 2 -1 -12 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