#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2201001.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_2201001_Fobs loop_ _publ_author_name 'Yamin, Bohari M.' 'Kadir, Maisara A.' 'Zin, Mazni Zuraida M.' 'Usman, Anwar' 'Razak, Ibrahim Abdul' 'Fun, Hoong-Kun' _publ_section_title ; N-(2-Aminoethyl)dithiocarbamic acid ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o293 _journal_page_last o295 _journal_volume 58 _journal_year 2002 _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 90.000 _cell_angle_beta 92.561 _cell_angle_gamma 90.000 _cell_length_a 7.0173 _cell_length_b 10.2294 _cell_length_c 8.7064 _exptl_crystal_F_000 288.00 _reflns_d_resolution_high 0.7515 _[local]_cod_data_source_file ya6081Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title 'YA6081 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 100.69 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 5843.60 1.32 2.80 o 3 0 0 558.24 20.10 3.90 o 4 0 0 0.42 -0.32 1.67 o 5 0 0 8.97 0.76 2.07 o 7 0 0 113.44 120.97 16.39 o 1 1 0 925.89 1105.49 66.09 o 2 1 0 656.14 548.93 54.02 o 3 1 0 688.25 686.73 67.64 o 4 1 0 641.75 695.41 51.33 o 5 1 0 10.28 10.74 1.98 o 6 1 0 449.06 457.91 28.83 o 7 1 0 53.34 52.35 5.88 o 0 2 0 255.21 211.46 18.59 o 1 2 0 7.07 4.13 1.25 o 2 2 0 305.71 278.61 15.25 o 3 2 0 2669.30 3279.15 169.76 o 4 2 0 423.24 444.79 23.95 o 5 2 0 1327.26 1262.67 58.96 o 6 2 0 37.68 30.47 4.31 o 7 2 0 874.68 906.62 67.76 o 8 2 0 23.45 21.85 6.03 o 1 3 0 7011.56 9504.20 560.45 o 2 3 0 190.13 170.74 9.73 o 3 3 0 666.11 655.54 34.86 o 4 3 0 344.21 427.02 23.11 o 5 3 0 20.53 17.53 2.44 o 6 3 0 130.86 113.67 17.18 o 7 3 0 219.81 280.65 22.97 o 8 3 0 0.89 0.65 2.54 o 0 4 0 2619.21 3143.92 189.05 o 1 4 0 548.04 115.55 175.50 o 2 4 0 1924.81 2303.23 119.65 o 3 4 0 483.67 590.50 31.43 o 4 4 0 423.28 473.98 29.33 o 5 4 0 2.61 2.01 2.16 o 6 4 0 48.60 67.19 7.23 o 7 4 0 14.66 14.98 3.65 o 8 4 0 297.65 318.32 26.02 o 1 5 0 1.56 2.83 1.34 o 2 5 0 1595.08 1921.77 100.17 o 3 5 0 18.73 22.72 2.78 o 4 5 0 2246.96 2946.18 175.13 o 5 5 0 53.77 64.29 6.90 o 6 5 0 876.51 952.39 71.35 o 7 5 0 34.18 29.49 4.80 o 8 5 0 40.74 50.63 6.95 o 0 6 0 15.96 9.80 2.20 o 1 6 0 305.41 335.69 18.41 o 2 6 0 490.00 576.83 35.32 o 3 6 0 299.22 327.43 20.75 o 4 6 0 13.67 13.82 4.62 o 5 6 0 918.37 1123.83 83.75 o 6 6 0 28.78 23.84 4.26 o 7 6 0 133.25 139.84 12.92 o 8 6 0 57.32 64.08 7.93 o 1 7 0 2037.55 2277.97 118.89 o 2 7 0 51.21 43.56 4.05 o 3 7 0 729.25 703.71 42.99 o 4 7 0 117.42 127.13 11.52 o 5 7 0 0.00 -0.16 2.07 o 6 7 0 13.67 14.21 3.62 o 7 7 0 209.17 208.40 17.97 o 8 7 0 30.96 35.98 8.27 o 0 8 0 923.04 874.84 65.08 o 1 8 0 142.37 151.77 10.46 o 2 8 0 668.07 425.71 188.28 o 3 8 0 88.50 92.41 7.11 o 4 8 0 92.51 94.92 9.22 o 5 8 0 574.22 607.43 46.54 o 6 8 0 18.92 20.64 4.26 o 7 8 0 53.99 57.05 7.43 o 1 9 0 0.00 -0.12 1.34 o 2 9 0 471.66 112.98 186.41 o 4 9 0 754.57 769.53 58.18 o 5 9 0 0.07 1.10 2.63 o 6 9 0 470.93 465.88 36.69 o 0 10 0 222.57 251.62 20.37 o 1 10 0 5.15 6.51 2.08 o 2 10 0 341.90 343.24 27.18 o 3 10 0 79.49 75.94 8.02 o 4 10 0 57.17 53.35 6.62 o 5 10 0 0.36 -0.10 2.36 o 6 10 0 0.04 -1.38 3.30 o 1 11 0 784.17 703.69 43.20 o 2 11 0 4.66 3.51 2.60 o 3 11 0 135.72 128.08 11.97 o 4 11 0 0.31 0.44 2.48 o 5 11 0 5.59 5.61 3.48 o 0 12 0 19.97 19.56 5.25 o 1 12 0 122.92 111.87 10.69 o 2 12 0 14.25 16.42 4.09 o 3 12 0 639.24 580.91 44.88 o 4 12 0 25.52 24.43 4.83 o 1 13 0 9.61 11.24 3.74 o 2 13 0 63.23 57.71 7.08 o -8 1 1 119.00 125.37 16.09 o -7 1 1 164.01 148.91 10.72 o -6 1 1 37.85 30.83 4.15 o -5 1 1 70.16 65.42 5.17 o -4 1 1 2243.40 2430.17 144.09 o -3 1 1 106.76 102.20 7.08 o -2 1 1 6146.58 9007.51 531.66 o -1 1 1 65.11 96.04 5.69 o 0 1 1 681.67 760.30 78.16 o 1 1 1 74.61 129.82 10.68 o 2 1 1 1028.55 1135.83 68.80 o 3 1 1 1253.54 1161.74 70.43 o 4 1 1 1406.34 1714.62 103.39 o 5 1 1 297.54 291.89 18.82 o 6 1 1 531.52 471.88 55.30 o 7 1 1 24.28 18.62 5.58 o 8 1 1 8.11 4.82 3.27 o -8 2 1 84.64 81.53 12.12 o -7 2 1 129.27 117.90 10.68 o -6 2 1 3.24 2.43 1.65 o -5 2 1 291.34 288.63 18.45 o -4 2 1 1.69 1.42 1.23 o -3 2 1 776.99 864.62 52.08 o -2 2 1 272.48 268.70 14.81 o -1 2 1 1685.43 1891.06 98.50 o 0 2 1 2703.10 3269.25 151.70 o 1 2 1 3.69 5.87 1.35 o 2 2 1 126.79 123.32 8.27 o 3 2 1 82.00 83.05 6.02 o 4 2 1 369.13 360.00 22.70 o 5 2 1 12.60 12.64 2.80 o 6 2 1 389.81 413.45 45.86 o 7 2 1 173.97 179.16 15.37 o 8 2 1 27.64 24.15 4.59 o 9 2 1 4.12 7.29 3.47 o -9 3 1 124.65 139.76 18.97 o -8 3 1 4.73 6.22 4.55 o -7 3 1 116.43 124.27 11.59 o -6 3 1 59.61 57.61 5.03 o -5 3 1 35.23 13.57 8.38 o -4 3 1 382.66 228.41 88.88 o -3 3 1 0.50 0.48 0.89 o -2 3 1 1191.04 1269.93 66.44 o -1 3 1 43.80 54.90 3.29 o 0 3 1 455.68 358.04 17.28 o 1 3 1 249.17 309.12 20.59 o 2 3 1 385.11 337.77 18.28 o 3 3 1 569.06 506.30 27.08 o 4 3 1 681.06 709.41 37.59 o 5 3 1 183.54 172.29 11.89 o 6 3 1 187.12 171.13 16.30 o 7 3 1 11.69 14.82 3.74 o 8 3 1 30.48 28.86 7.28 o 9 3 1 39.10 34.20 5.94 o -8 4 1 8.18 6.55 3.30 o -7 4 1 48.74 58.72 7.00 o -6 4 1 163.38 160.67 14.08 o -5 4 1 340.79 381.68 24.11 o -4 4 1 75.62 40.96 30.83 o -3 4 1 343.01 403.86 25.13 o -2 4 1 2.77 2.69 1.24 o -1 4 1 2090.27 2139.46 112.37 o 0 4 1 1932.89 196.76 744.76 o 1 4 1 5.99 7.21 1.30 o 2 4 1 152.75 118.21 7.02 o 3 4 1 10.10 10.43 1.58 o 4 4 1 302.38 292.23 18.90 o 5 4 1 529.95 624.76 47.29 o 6 4 1 108.59 87.08 10.29 o 7 4 1 41.55 45.26 6.11 o 8 4 1 30.32 25.39 6.46 o -8 5 1 13.43 10.85 3.87 o -7 5 1 21.13 23.08 4.43 o -6 5 1 33.48 39.77 5.34 o -5 5 1 49.96 55.53 5.50 o -4 5 1 7.05 6.93 1.89 o -3 5 1 266.37 333.70 21.08 o -2 5 1 797.39 944.67 49.94 o -1 5 1 479.51 496.64 23.83 o 0 5 1 1070.36 739.69 106.88 o 1 5 1 156.19 161.89 9.30 o 2 5 1 25.31 29.75 2.53 o 3 5 1 4.44 5.63 1.79 o 4 5 1 28.96 32.48 4.42 o 5 5 1 25.45 29.43 4.36 o 6 5 1 41.79 51.07 6.27 o 7 5 1 35.22 36.32 5.44 o 8 5 1 44.53 53.18 6.89 o -8 6 1 93.08 99.30 10.33 o -7 6 1 20.89 23.58 4.55 o -6 6 1 281.14 274.23 22.45 o -5 6 1 31.35 33.06 4.80 o -4 6 1 831.55 870.92 52.95 o -3 6 1 930.88 936.23 56.47 o -2 6 1 9.10 11.31 2.10 o -1 6 1 495.26 513.26 24.59 o 0 6 1 1055.16 1071.31 50.38 o 1 6 1 0.48 1.70 1.15 o 2 6 1 2152.22 2443.84 126.89 o 3 6 1 1281.37 1522.74 112.17 o 4 6 1 99.64 111.76 10.31 o 5 6 1 372.26 380.92 29.86 o 6 6 1 0.17 0.33 2.48 o 7 6 1 67.63 68.28 7.79 o 8 6 1 30.61 29.98 5.46 o -7 7 1 14.16 12.05 3.71 o -6 7 1 0.98 1.17 2.37 o -5 7 1 80.80 74.16 7.69 o -4 7 1 57.22 54.66 5.94 o -3 7 1 69.99 73.64 5.96 o -2 7 1 39.07 44.20 4.21 o -1 7 1 46.88 53.67 3.56 o 0 7 1 38.20 41.37 2.97 o 1 7 1 6.88 6.71 1.51 o 2 7 1 359.73 345.85 21.72 o 3 7 1 78.04 75.57 7.41 o 4 7 1 240.85 261.63 21.20 o 5 7 1 99.58 107.20 10.26 o 6 7 1 4.97 5.48 3.16 o 7 7 1 23.55 24.21 4.97 o -7 8 1 4.18 4.91 3.16 o -6 8 1 40.35 36.31 5.38 o -5 8 1 12.60 13.32 5.65 o -4 8 1 10.93 15.91 3.58 o -3 8 1 464.83 550.56 34.23 o -2 8 1 665.16 731.00 44.65 o -1 8 1 711.14 663.10 31.76 o 0 8 1 866.32 846.46 40.21 o 1 8 1 575.98 588.47 31.63 o 2 8 1 491.54 511.06 31.60 o 3 8 1 0.00 0.81 1.97 o 4 8 1 0.49 0.56 2.20 o 5 8 1 110.59 113.15 10.80 o 6 8 1 88.07 92.43 9.53 o 7 8 1 222.88 208.00 18.15 o -6 9 1 44.72 48.97 6.68 o -5 9 1 199.03 203.17 17.54 o -4 9 1 0.20 -0.27 2.13 o -3 9 1 203.56 209.64 14.20 o -2 9 1 28.87 22.25 3.05 o -1 9 1 3.95 5.07 1.88 o 0 9 1 56.03 54.45 3.74 o 1 9 1 254.64 204.00 30.29 o 2 9 1 65.95 72.99 7.50 o 3 9 1 110.08 125.55 11.51 o 4 9 1 35.02 35.81 5.16 o 5 9 1 7.64 8.46 3.20 o 6 9 1 7.72 7.26 3.32 o -6 10 1 249.02 252.26 22.26 o -5 10 1 423.02 478.46 47.36 o -4 10 1 25.77 20.46 4.16 o -3 10 1 48.78 49.60 6.10 o -2 10 1 50.89 50.81 4.88 o -1 10 1 5.14 6.18 2.20 o 0 10 1 75.32 66.71 5.54 o 1 10 1 219.33 207.56 17.12 o 2 10 1 83.46 86.91 8.67 o 3 10 1 69.11 76.50 11.65 o 4 10 1 592.13 554.37 42.80 o 5 10 1 312.67 306.60 25.06 o 6 10 1 71.41 73.61 8.53 o -5 11 1 21.03 18.45 4.23 o -4 11 1 29.54 29.49 5.11 o -3 11 1 58.41 56.81 6.72 o -2 11 1 236.35 231.29 15.63 o -1 11 1 528.89 514.92 32.30 o 0 11 1 363.61 353.23 22.67 o 1 11 1 491.31 482.65 37.36 o 2 11 1 142.43 134.28 14.65 o 3 11 1 18.32 17.04 3.88 o 4 11 1 1.66 0.54 2.65 o 5 11 1 134.05 121.93 11.83 o -4 12 1 6.96 6.66 3.39 o -3 12 1 290.21 282.74 23.41 o -2 12 1 225.56 210.21 17.96 o -1 12 1 143.98 135.89 9.99 o 0 12 1 47.07 48.71 8.29 o 1 12 1 198.83 189.71 16.36 o 2 12 1 96.66 84.83 8.75 o 3 12 1 6.56 6.84 3.23 o 4 12 1 10.72 10.90 3.84 o -2 13 1 19.24 17.50 4.31 o -1 13 1 5.60 5.51 4.00 o 0 13 1 29.72 23.34 5.65 o 1 13 1 154.07 134.96 17.49 o 2 13 1 108.15 107.42 10.81 o -8 0 2 80.62 64.45 9.65 o -7 0 2 32.07 24.50 5.40 o -6 0 2 72.40 77.27 10.49 o -5 0 2 361.75 351.01 26.97 o -4 0 2 87.15 97.80 8.63 o -3 0 2 542.64 579.14 43.22 o -2 0 2 1976.18 2024.32 122.35 o 0 0 2 4417.25 6550.79 484.55 o 1 0 2 4960.40 7178.62 530.59 o 2 0 2 451.47 409.95 31.51 o 3 0 2 147.08 166.40 13.66 o 4 0 2 1.89 2.25 1.78 o 5 0 2 2079.96 2341.89 174.83 o 6 0 2 777.58 635.81 71.56 o 7 0 2 782.70 817.57 91.33 o 8 0 2 12.01 9.49 5.17 o -8 1 2 10.10 11.75 3.08 o -7 1 2 365.36 357.06 27.78 o -6 1 2 31.17 30.01 3.90 o -5 1 2 217.36 217.17 14.15 o -4 1 2 880.47 873.28 45.68 o -3 1 2 9.59 5.99 1.13 o -2 1 2 1942.44 2274.12 106.67 o -1 1 2 601.86 511.46 27.60 o 0 1 2 336.87 291.81 48.60 o 1 1 2 2260.70 2679.05 184.78 o 2 1 2 6.59 4.62 1.37 o 3 1 2 1383.64 1323.75 70.01 o 4 1 2 78.33 72.38 4.87 o 5 1 2 307.65 262.62 17.53 o 6 1 2 165.73 170.10 19.69 o 7 1 2 32.25 35.17 5.33 o 8 1 2 58.27 62.10 10.88 o 9 1 2 2.50 4.31 5.71 o -9 2 2 12.37 7.11 5.11 o -8 2 2 391.40 390.70 43.23 o -7 2 2 0.94 4.10 2.21 o -6 2 2 1000.21 1054.08 103.55 o -5 2 2 144.73 160.65 10.96 o -4 2 2 2006.01 2349.23 139.39 o -3 2 2 67.19 61.51 4.20 o -2 2 2 71.93 89.06 5.54 o -1 2 2 1264.33 1236.73 64.82 o 0 2 2 3417.42 4433.34 231.61 o 1 2 2 280.46 243.96 15.85 o 2 2 2 10137.72 14078.03 1040.98 o 3 2 2 0.29 4.19 2.11 o 4 2 2 1564.09 1355.31 101.50 o 5 2 2 95.79 96.60 9.11 o 6 2 2 288.68 324.88 21.53 o 7 2 2 29.15 29.46 7.00 o 8 2 2 50.38 68.07 8.45 o 9 2 2 0.01 -1.07 2.69 o -9 3 2 0.27 -1.21 3.76 o -8 3 2 7.89 4.98 4.05 o -7 3 2 15.59 14.13 2.63 o -6 3 2 55.81 60.27 5.22 o -5 3 2 80.68 94.95 7.14 o -4 3 2 514.57 503.46 31.02 o -3 3 2 30.77 30.79 3.33 o -2 3 2 2525.06 3363.75 174.47 o -1 3 2 83.79 52.66 4.03 o 0 3 2 4910.84 5856.60 303.58 o 1 3 2 189.77 155.30 8.89 o 2 3 2 479.07 443.37 34.13 o 3 3 2 291.62 292.42 18.56 o 4 3 2 248.09 217.55 20.03 o 5 3 2 230.90 241.80 31.05 o 6 3 2 644.66 710.22 75.30 o 7 3 2 20.98 19.83 4.12 o 8 3 2 437.78 439.48 35.68 o -8 4 2 25.90 29.66 7.26 o -7 4 2 47.51 48.55 6.20 o -6 4 2 1.00 2.09 1.72 o -5 4 2 1120.95 1064.64 55.45 o -4 4 2 18.56 17.00 2.15 o -3 4 2 2014.68 2467.27 128.50 o -2 4 2 14.16 9.15 1.80 o -1 4 2 292.51 276.34 12.42 o 0 4 2 130.57 137.99 8.02 o 1 4 2 159.65 154.05 10.92 o 2 4 2 223.50 213.10 11.96 o 3 4 2 130.74 134.94 9.48 o 4 4 2 18.69 14.83 2.41 o 5 4 2 108.42 128.58 9.43 o 6 4 2 9.64 8.10 2.85 o 7 4 2 677.29 724.59 54.91 o 8 4 2 6.17 3.04 3.17 o -8 5 2 43.01 36.06 8.31 o -7 5 2 425.12 493.09 38.48 o -6 5 2 95.89 91.99 7.60 o -5 5 2 1068.44 1258.18 75.92 o -4 5 2 19.97 17.49 3.43 o -3 5 2 425.81 451.53 24.59 o -2 5 2 16.62 18.29 2.11 o -1 5 2 378.59 354.48 17.24 o 0 5 2 6.77 11.11 1.57 o 1 5 2 2753.09 3050.35 182.66 o 2 5 2 21.10 21.00 2.14 o 3 5 2 2696.52 2967.76 178.94 o 4 5 2 18.42 14.46 2.50 o 5 5 2 840.85 771.42 58.05 o 6 5 2 12.03 9.18 3.14 o 7 5 2 9.74 9.45 3.73 o 8 5 2 1.06 -0.32 3.98 o -8 6 2 12.38 12.23 3.99 o -7 6 2 6.48 3.27 2.98 o -6 6 2 470.66 499.90 38.76 o -5 6 2 0.74 0.61 1.84 o -4 6 2 287.99 344.60 21.99 o -3 6 2 484.41 606.61 32.73 o -2 6 2 189.89 217.86 12.49 o -1 6 2 421.86 401.57 19.55 o 0 6 2 1279.71 1369.93 71.77 o 1 6 2 494.55 535.44 28.73 o 2 6 2 1173.97 1255.39 76.58 o 3 6 2 90.92 91.27 8.34 o 4 6 2 1105.68 1251.46 92.60 o 5 6 2 16.37 25.15 6.11 o 6 6 2 33.01 40.46 7.75 o 7 6 2 103.67 112.52 11.04 o -7 7 2 0.36 0.30 2.78 o -6 7 2 52.31 61.49 7.29 o -5 7 2 91.83 93.16 7.42 o -4 7 2 1244.73 1408.62 84.56 o -3 7 2 104.38 113.76 8.36 o -2 7 2 2098.27 2560.37 133.62 o -1 7 2 37.36 29.16 2.46 o 0 7 2 1110.32 1057.72 55.57 o 1 7 2 0.38 0.44 1.26 o 2 7 2 73.66 68.38 5.58 o 3 7 2 48.54 48.30 5.59 o 4 7 2 219.27 251.87 20.49 o 5 7 2 36.55 35.75 5.10 o 6 7 2 575.68 604.83 46.47 o 7 7 2 1.45 1.79 4.38 o -7 8 2 38.14 43.54 9.62 o -6 8 2 209.83 205.23 17.61 o -5 8 2 0.54 1.83 2.73 o -4 8 2 17.75 16.16 2.80 o -3 8 2 237.14 240.37 15.92 o -2 8 2 8.46 12.11 2.64 o -1 8 2 149.45 132.01 7.23 o 0 8 2 110.53 104.69 6.98 o 1 8 2 457.75 413.24 22.59 o 2 8 2 0.24 0.39 1.82 o 3 8 2 41.17 40.85 5.10 o 4 8 2 588.43 621.29 47.35 o 5 8 2 16.05 17.52 3.96 o 6 8 2 191.80 193.81 16.96 o 7 8 2 91.54 91.40 9.81 o -6 9 2 0.60 1.45 2.79 o -5 9 2 265.61 282.76 23.34 o -4 9 2 0.81 1.53 1.95 o -3 9 2 84.96 80.44 8.00 o -2 9 2 0.01 -0.39 1.34 o -1 9 2 71.61 71.09 5.14 o 0 9 2 0.10 0.11 1.15 o 1 9 2 797.78 837.27 62.68 o 2 9 2 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