#------------------------------------------------------------------------------ #$Date: 2009-10-12 18:56:40 +0300 (Mon, 12 Oct 2009) $ #$Revision: 830 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2223224.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_2223224_Fobs loop_ _publ_author_name 'Baker, A. Elizabeth' 'Boer\'e, Ren\'e T.' _publ_section_title ; (Z)-2,2,2-Trichloro-N^2^-cyanoacetamidine ; _journal_coeditor_code WN2341 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2134 _journal_page_last o2135 _journal_volume 65 _journal_year 2009 _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 95.122 _cell_angle_gamma 90.000 _cell_length_a 5.5388 _cell_length_b 6.6127 _cell_length_c 18.4727 _exptl_crystal_F_000 368.00 _reflns_d_resolution_high 0.7684 _[local]_cod_data_source_file wn2341Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' RB09014_0m in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 172.57 _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 13405.67 12832.32 110.78 o 4 0 0 20.66 22.61 0.95 o 6 0 0 66.48 67.00 2.67 o 1 1 0 1919.77 1917.87 13.59 o 2 1 0 4956.37 5085.39 36.24 o 3 1 0 2453.44 2405.04 14.88 o 4 1 0 1128.17 1109.21 8.00 o 5 1 0 596.79 597.80 6.24 o 6 1 0 21.67 19.70 0.97 o 7 1 0 2.29 2.09 0.69 o 0 2 0 37.82 41.19 1.20 o 1 2 0 17689.04 17171.05 331.94 o 2 2 0 23.05 26.24 0.43 o 3 2 0 2131.30 2176.11 14.61 o 4 2 0 332.41 325.23 3.31 o 5 2 0 0.16 -0.14 0.30 o 6 2 0 189.71 199.03 3.10 o 1 3 0 564.23 613.97 4.47 o 2 3 0 918.58 881.87 6.24 o 3 3 0 79.07 73.30 1.40 o 4 3 0 504.98 498.30 4.68 o 5 3 0 66.32 65.82 1.42 o 6 3 0 30.85 31.33 1.35 o 0 4 0 537.98 480.72 5.04 o 1 4 0 44.56 47.11 0.75 o 2 4 0 991.31 995.10 7.24 o 3 4 0 504.86 473.93 4.44 o 4 4 0 644.78 634.06 5.81 o 5 4 0 251.36 245.68 3.15 o 6 4 0 58.91 63.20 2.35 o 1 5 0 4.70 6.58 0.42 o 2 5 0 69.83 70.99 1.49 o 3 5 0 129.03 131.17 2.20 o 4 5 0 20.29 18.64 1.10 o 5 5 0 30.02 31.97 1.25 o 0 6 0 1037.48 984.68 16.89 o 1 6 0 90.38 82.89 1.68 o 2 6 0 284.65 280.98 4.08 o 3 6 0 53.49 50.83 1.63 o 4 6 0 108.47 105.03 2.49 o 5 6 0 76.69 72.97 2.59 o 1 7 0 0.54 0.70 0.49 o 2 7 0 131.87 123.64 2.67 o 3 7 0 66.15 69.96 2.51 o 4 7 0 58.82 56.65 2.34 o 0 8 0 1.43 2.36 1.00 o 1 8 0 413.60 436.37 11.22 o 2 8 0 62.20 67.90 2.12 o -7 0 1 298.55 289.07 6.69 o -5 0 1 813.84 793.42 9.61 o -3 0 1 17.59 20.41 1.53 o -1 0 1 1926.46 1969.13 17.32 o 1 0 1 1637.53 1675.45 16.84 o 3 0 1 2174.86 2242.31 19.64 o 5 0 1 737.23 732.64 9.05 o 7 0 1 10.87 9.88 1.45 o -7 1 1 55.59 60.39 2.02 o -6 1 1 232.39 224.75 3.76 o -5 1 1 132.70 122.94 2.08 o -4 1 1 70.88 75.05 1.14 o -3 1 1 326.74 343.25 2.84 o -2 1 1 290.04 279.84 2.41 o -1 1 1 1581.36 1709.52 12.12 o 0 1 1 42.00 39.15 0.45 o 1 1 1 1256.92 1211.30 8.00 o 2 1 1 235.65 259.52 2.05 o 3 1 1 84.10 81.25 1.90 o 4 1 1 42.91 42.81 0.85 o 5 1 1 82.45 84.99 1.98 o 6 1 1 137.79 150.43 2.66 o 7 1 1 80.07 90.05 2.87 o -7 2 1 0.02 -0.49 0.58 o -6 2 1 553.44 537.09 5.98 o -5 2 1 417.82 392.14 5.48 o -4 2 1 144.00 140.51 1.91 o -3 2 1 1643.38 1661.91 11.34 o -2 2 1 291.48 311.83 2.30 o -1 2 1 189.75 231.92 1.75 o 0 2 1 60.45 60.80 0.72 o 1 2 1 1361.12 1426.13 8.86 o 2 2 1 177.85 171.02 1.55 o 3 2 1 546.59 547.46 4.27 o 4 2 1 418.27 403.86 3.88 o 5 2 1 254.03 236.28 3.18 o 6 2 1 255.52 264.57 3.70 o -6 3 1 119.65 122.16 2.39 o -5 3 1 433.00 426.05 4.85 o -4 3 1 260.92 237.22 2.76 o -3 3 1 372.90 383.90 3.65 o -2 3 1 2685.67 2717.86 16.73 o -1 3 1 171.85 181.32 1.57 o 0 3 1 561.69 533.94 3.71 o 1 3 1 1.66 2.24 0.55 o 2 3 1 255.07 256.48 2.10 o 3 3 1 120.58 113.19 1.60 o 4 3 1 629.30 613.70 5.51 o 5 3 1 74.30 76.23 1.53 o 6 3 1 41.09 43.57 1.62 o -6 4 1 103.88 107.30 2.61 o -5 4 1 649.75 650.98 6.18 o -4 4 1 557.90 526.03 5.04 o -3 4 1 379.62 370.71 3.71 o -2 4 1 1691.02 1698.02 11.71 o -1 4 1 4.48 1.91 0.27 o 0 4 1 147.60 154.09 1.53 o 1 4 1 403.86 409.86 3.15 o 2 4 1 202.33 199.82 2.05 o 3 4 1 28.50 32.86 0.88 o 4 4 1 86.08 77.89 1.49 o 5 4 1 286.11 284.57 3.81 o 6 4 1 310.34 298.97 5.58 o -5 5 1 2.19 1.16 0.50 o -4 5 1 970.23 946.34 9.02 o -3 5 1 453.42 433.02 4.79 o -2 5 1 1068.15 1060.97 9.45 o -1 5 1 1310.91 1304.67 10.12 o 0 5 1 1.52 2.57 0.33 o 1 5 1 4.65 8.12 0.82 o 2 5 1 167.39 157.90 2.72 o 3 5 1 371.12 353.83 4.16 o 4 5 1 43.87 41.10 1.43 o 5 5 1 69.56 62.90 1.95 o -5 6 1 138.30 131.98 2.99 o -4 6 1 908.06 903.78 10.02 o -3 6 1 181.73 178.83 3.20 o -2 6 1 70.12 70.66 1.83 o -1 6 1 36.83 41.00 1.20 o 0 6 1 607.79 596.91 5.97 o 1 6 1 301.86 287.73 3.54 o 2 6 1 95.82 94.75 2.13 o 3 6 1 372.49 368.17 5.04 o 4 6 1 153.27 153.73 4.57 o 5 6 1 214.79 214.68 4.64 o -4 7 1 29.97 29.41 1.50 o -3 7 1 487.44 487.55 7.38 o -2 7 1 117.95 117.30 2.60 o -1 7 1 484.97 483.35 6.09 o 0 7 1 1.61 1.90 0.54 o 1 7 1 140.52 141.11 2.77 o 2 7 1 85.18 84.63 2.17 o 3 7 1 204.72 199.16 3.65 o 4 7 1 0.50 1.61 0.81 o -2 8 1 6.41 5.02 0.84 o -1 8 1 50.02 57.60 2.26 o 0 8 1 301.35 297.53 4.65 o 1 8 1 169.49 172.64 3.97 o 2 8 1 618.84 655.98 9.47 o -6 0 2 103.01 97.35 3.25 o -4 0 2 17.74 18.95 0.87 o -2 0 2 117.68 133.80 1.60 o 0 0 2 1096.01 1109.75 11.21 o 2 0 2 873.83 910.84 9.02 o 4 0 2 127.30 126.41 2.42 o 6 0 2 34.99 41.20 2.10 o -7 1 2 90.48 98.93 2.59 o -6 1 2 20.55 19.83 1.09 o -5 1 2 333.15 325.93 3.88 o -4 1 2 6.10 8.12 0.59 o -3 1 2 71.51 88.45 1.09 o -2 1 2 146.28 182.85 1.61 o -1 1 2 3476.69 3501.89 23.18 o 0 1 2 4726.27 4587.63 52.55 o 1 1 2 280.28 304.88 2.11 o 2 1 2 944.69 895.30 5.77 o 3 1 2 2216.56 2298.11 14.26 o 4 1 2 1414.07 1376.62 9.74 o 5 1 2 960.60 962.55 8.89 o 6 1 2 176.71 184.65 2.92 o 7 1 2 22.94 27.45 1.96 o -7 2 2 14.23 13.02 1.28 o -6 2 2 0.64 1.06 0.49 o -5 2 2 2.88 4.68 0.59 o -4 2 2 856.70 834.25 6.93 o -3 2 2 6.07 12.15 0.53 o -2 2 2 523.22 519.25 3.56 o -1 2 2 1299.71 1255.35 7.86 o 0 2 2 0.06 -0.23 0.23 o 1 2 2 2201.25 2224.42 13.61 o 2 2 2 257.33 258.37 2.03 o 3 2 2 522.64 520.80 4.11 o 4 2 2 152.50 145.44 2.53 o 5 2 2 352.64 355.30 5.19 o 6 2 2 1.10 1.33 0.53 o -6 3 2 41.63 39.01 1.35 o -5 3 2 174.10 170.28 2.66 o -4 3 2 2.55 3.16 0.39 o -3 3 2 74.51 78.74 1.30 o -2 3 2 697.76 686.42 4.95 o -1 3 2 2432.11 2582.40 16.40 o 0 3 2 772.82 851.61 5.61 o 1 3 2 5866.11 5866.50 43.87 o 2 3 2 428.28 445.98 3.48 o 3 3 2 1851.29 1777.69 12.25 o 4 3 2 379.08 380.93 3.84 o 5 3 2 86.88 84.72 1.62 o 6 3 2 20.61 21.26 1.20 o -6 4 2 0.05 0.31 0.45 o -5 4 2 173.69 171.91 2.54 o -4 4 2 68.08 71.36 1.43 o -3 4 2 554.34 531.64 4.87 o -2 4 2 1023.41 965.56 7.07 o -1 4 2 686.02 684.63 4.80 o 0 4 2 2513.67 2522.60 15.69 o 1 4 2 108.92 117.06 1.20 o 2 4 2 165.06 169.34 1.68 o 3 4 2 26.41 26.58 0.91 o 4 4 2 477.29 486.35 5.25 o 5 4 2 72.70 79.08 2.10 o 6 4 2 232.88 238.82 6.85 o -5 5 2 234.29 239.18 3.56 o -4 5 2 77.19 70.37 1.68 o -3 5 2 792.37 770.71 6.76 o -2 5 2 50.52 52.72 1.27 o -1 5 2 59.63 53.66 2.02 o 0 5 2 2438.79 2399.85 16.21 o 1 5 2 343.39 324.17 3.02 o 2 5 2 2188.64 2167.34 17.81 o 3 5 2 3.26 3.13 0.47 o 4 5 2 349.98 346.95 4.31 o 5 5 2 67.23 65.86 2.03 o -5 6 2 28.14 26.57 1.39 o -4 6 2 48.08 46.10 2.32 o -3 6 2 1001.79 974.53 10.40 o -2 6 2 227.82 226.13 3.80 o -1 6 2 1721.82 1695.22 15.01 o 0 6 2 191.18 194.84 2.73 o 1 6 2 72.37 75.78 1.60 o 2 6 2 0.82 1.49 0.47 o 3 6 2 578.34 571.40 7.73 o 4 6 2 8.08 9.32 0.95 o 5 6 2 30.66 37.50 1.95 o -4 7 2 311.78 320.77 5.07 o -3 7 2 100.88 102.83 2.55 o -2 7 2 32.10 29.73 1.33 o -1 7 2 56.99 58.20 1.75 o 0 7 2 0.46 0.62 0.46 o 1 7 2 598.93 595.64 8.31 o 2 7 2 64.71 64.13 1.88 o 3 7 2 277.48 287.01 5.35 o 4 7 2 104.64 100.25 3.74 o -2 8 2 348.78 360.55 6.78 o -1 8 2 64.54 74.98 2.55 o 0 8 2 154.11 168.30 3.31 o 1 8 2 218.54 222.34 4.59 o 2 8 2 0.92 0.56 1.49 o -7 0 3 1801.03 1837.49 26.30 o -5 0 3 1266.73 1266.38 18.89 o -3 0 3 232.11 229.39 2.84 o -1 0 3 3257.96 3291.46 40.98 o 1 0 3 5351.05 5673.08 56.07 o 3 0 3 1708.87 1741.36 15.53 o 5 0 3 796.02 797.31 9.73 o 7 0 3 112.57 115.79 5.78 o -7 1 3 8.66 10.64 1.06 o -6 1 3 145.72 148.14 2.94 o -5 1 3 1579.03 1536.74 13.26 o -4 1 3 2253.23 2219.41 15.13 o -3 1 3 2416.11 2399.05 15.93 o -2 1 3 6291.54 6244.34 76.09 o -1 1 3 340.59 300.10 2.26 o 0 1 3 236.77 256.08 2.05 o 1 1 3 326.65 307.56 2.15 o 2 1 3 2586.12 2786.49 16.97 o 3 1 3 212.87 230.11 1.96 o 4 1 3 27.26 30.58 0.75 o 5 1 3 393.37 384.65 3.98 o 6 1 3 556.31 552.63 6.83 o -7 2 3 0.02 -0.42 0.58 o -6 2 3 1276.90 1266.68 11.70 o -5 2 3 1.44 1.48 0.35 o -4 2 3 820.47 846.74 7.02 o -3 2 3 569.44 577.61 4.91 o -2 2 3 91.14 82.12 1.03 o -1 2 3 1216.50 1291.62 8.69 o 0 2 3 633.06 618.50 4.37 o 1 2 3 1402.78 1468.20 9.15 o 2 2 3 376.93 419.15 3.03 o 3 2 3 211.94 242.35 2.29 o 4 2 3 1691.35 1703.86 11.92 o 5 2 3 174.04 188.14 2.75 o 6 2 3 209.56 205.30 3.60 o -6 3 3 128.98 122.49 2.41 o -5 3 3 140.92 147.95 2.46 o -4 3 3 324.64 300.02 3.26 o -3 3 3 1295.83 1261.82 9.80 o -2 3 3 1549.19 1540.04 11.39 o -1 3 3 331.40 342.56 2.57 o 0 3 3 884.45 863.01 5.68 o 1 3 3 1396.00 1482.92 9.40 o 2 3 3 2113.26 2164.16 13.52 o 3 3 3 665.79 678.05 5.25 o 4 3 3 343.65 349.77 3.62 o 5 3 3 23.09 20.33 0.95 o 6 3 3 128.14 128.30 3.29 o -6 4 3 15.02 15.97 1.02 o -5 4 3 418.82 404.42 4.39 o -4 4 3 69.61 72.13 1.44 o -3 4 3 854.31 865.22 7.24 o -2 4 3 791.63 787.27 6.51 o -1 4 3 0.23 0.99 0.36 o 0 4 3 788.26 827.97 5.65 o 1 4 3 350.71 363.17 3.13 o 2 4 3 3.95 3.24 0.31 o 3 4 3 62.26 68.68 1.45 o 4 4 3 38.49 39.99 1.20 o 5 4 3 238.80 223.11 3.77 o 6 4 3 63.14 68.01 3.34 o -5 5 3 36.61 38.22 1.36 o -4 5 3 8.94 8.54 0.70 o -3 5 3 302.93 291.14 3.84 o -2 5 3 183.50 181.04 2.58 o -1 5 3 1443.35 1450.26 11.17 o 0 5 3 0.74 2.88 0.78 o 1 5 3 1098.24 1081.77 7.94 o 2 5 3 29.80 31.62 1.06 o 3 5 3 126.07 134.80 2.26 o 4 5 3 4.47 4.15 0.70 o 5 5 3 53.97 58.00 1.94 o -5 6 3 21.90 24.00 1.35 o -4 6 3 12.86 14.72 1.04 o -3 6 3 30.22 29.13 1.28 o -2 6 3 78.50 81.44 1.99 o -1 6 3 0.58 0.69 0.38 o 0 6 3 20.10 18.83 0.84 o 1 6 3 35.78 31.39 0.96 o 2 6 3 38.87 41.11 1.24 o 3 6 3 14.98 13.04 0.94 o 4 6 3 86.65 90.30 2.37 o -4 7 3 193.32 213.61 5.56 o -3 7 3 134.62 134.43 2.93 o -2 7 3 346.72 354.83 5.08 o -1 7 3 10.74 12.88 0.94 o 0 7 3 344.11 363.13 6.78 o 1 7 3 4.17 2.69 0.70 o 2 7 3 0.00 0.51 0.58 o 3 7 3 16.18 12.90 1.24 o -2 8 3 36.69 40.99 1.67 o -1 8 3 6.63 7.86 1.34 o 0 8 3 151.73 155.25 3.16 o 1 8 3 131.82 136.77 3.50 o 2 8 3 3.67 4.30 1.22 o -6 0 4 40.07 42.21 2.49 o -4 0 4 865.97 861.28 9.83 o -2 0 4 704.53 717.60 6.66 o 0 0 4 2160.64 2175.15 22.10 o 2 0 4 229.43 210.02 2.44 o 4 0 4 355.23 355.38 4.93 o 6 0 4 81.98 83.18 2.97 o -7 1 4 31.36 31.97 1.54 o -6 1 4 0.03 0.08 0.40 o -5 1 4 57.77 58.50 1.40 o -4 1 4 82.45 81.29 1.44 o -3 1 4 241.30 224.88 1.85 o -2 1 4 137.00 137.19 1.20 o -1 1 4 3281.10 3329.27 29.75 o 0 1 4 4349.46 4405.56 27.33 o 1 1 4 3337.88 3530.77 21.56 o 2 1 4 1410.12 1464.68 8.64 o 3 1 4 253.89 275.69 2.27 o 4 1 4 414.75 428.79 3.69 o 5 1 4 13.21 13.50 0.67 o 6 1 4 57.01 53.43 1.82 o -6 2 4 218.42 221.03 3.33 o -5 2 4 4.73 3.11 0.47 o -4 2 4 367.81 374.42 3.70 o -3 2 4 196.33 193.97 2.40 o -2 2 4 785.19 809.80 5.76 o -1 2 4 2367.78 2467.75 15.11 o 0 2 4 2886.28 3004.19 21.31 o 1 2 4 19.00 20.68 0.54 o 2 2 4 206.38 213.84 1.80 o 3 2 4 707.78 714.86 5.40 o 4 2 4 453.71 435.17 3.80 o 5 2 4 361.75 362.95 5.60 o 6 2 4 74.76 76.28 2.08 o -6 3 4 0.05 0.93 0.44 o -5 3 4 0.97 1.21 0.40 o -4 3 4 53.86 58.23 1.23 o -3 3 4 423.28 421.80 3.96 o -2 3 4 1133.35 1154.88 8.12 o -1 3 4 156.52 160.89 1.44 o 0 3 4 751.53 751.28 5.43 o 1 3 4 2397.63 2273.50 14.10 o 2 3 4 264.34 278.41 2.29 o 3 3 4 3035.16 2938.31 19.63 o 4 3 4 84.25 85.12 1.49 o 5 3 4 138.03 142.50 2.45 o 6 3 4 24.70 22.26 1.44 o -6 4 4 177.46 191.27 3.21 o -5 4 4 215.27 206.80 2.84 o -4 4 4 83.73 83.36 1.57 o -3 4 4 145.43 139.96 1.97 o -2 4 4 808.36 790.96 7.17 o -1 4 4 1643.42 1661.92 10.62 o 0 4 4 2177.34 2245.02 15.06 o 1 4 4 322.34 314.40 2.83 o 2 4 4 21.95 20.42 0.59 o 3 4 4 181.64 165.85 2.41 o 4 4 4 673.16 652.84 7.63 o 5 4 4 213.26 206.12 4.14 o 6 4 4 345.21 360.19 6.81 o -5 5 4 41.84 45.21 1.47 o -4 5 4 47.93 42.20 1.30 o -3 5 4 64.10 65.16 2.23 o -2 5 4 326.31 323.72 4.23 o -1 5 4 28.39 33.53 1.26 o 0 5 4 548.86 545.03 4.49 o 1 5 4 59.85 57.00 1.06 o 2 5 4 2399.99 2349.10 19.22 o 3 5 4 228.90 232.55 3.65 o 4 5 4 767.20 743.34 8.58 o 5 5 4 531.39 530.20 9.08 o -5 6 4 91.69 93.95 2.51 o -4 6 4 0.03 -0.34 0.51 o -3 6 4 37.60 36.42 1.42 o -2 6 4 13.06 11.95 0.87 o -1 6 4 241.89 240.60 3.19 o 0 6 4 68.04 56.31 1.25 o 1 6 4 629.71 657.77 5.95 o 2 6 4 0.32 0.56 0.37 o 3 6 4 0.21 0.15 0.48 o 4 6 4 51.57 47.43 2.01 o -4 7 4 261.24 279.20 4.69 o -3 7 4 8.52 7.73 0.91 o -2 7 4 177.98 170.48 3.24 o -1 7 4 23.92 22.07 2.40 o 0 7 4 11.90 11.14 1.15 o 1 7 4 381.39 396.37 6.23 o 2 7 4 636.48 616.13 8.64 o 3 7 4 287.62 293.24 5.44 o -2 8 4 21.00 19.10 1.22 o -1 8 4 153.69 161.09 3.81 o 0 8 4 191.82 193.00 3.93 o 1 8 4 114.97 116.18 3.99 o 2 8 4 4.72 2.81 1.11 o -7 0 5 1.21 0.71 0.87 o -5 0 5 1.82 2.04 0.66 o -3 0 5 100.73 93.61 1.45 o -1 0 5 10023.54 9646.80 160.91 o 1 0 5 29781.49 29901.80 1265.70 o 3 0 5 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35.95 39.86 1.92 o -1 2 23 142.57 152.02 3.25 o 0 2 23 11.82 8.41 0.96 o