#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/08/2230881.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_2230881_Fobs loop_ _publ_author_name 'Mafud, Ana C.' 'Gambardella, Maria Teresa P.' _publ_section_title ; Sodium piperidine-1-carbodithioate dihydrate ; _journal_coeditor_code SU2283 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m942 _journal_volume 67 _journal_year 2011 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yab' _symmetry_space_group_name_H-M 'P 1 21/a 1' _cell_angle_alpha 90.000 _cell_angle_beta 95.519 _cell_angle_gamma 90.000 _cell_length_a 12.2410 _cell_length_b 5.9090 _cell_length_c 14.6900 _exptl_crystal_F_000 464.00 _reflns_d_resolution_high 0.8379 _[local]_cod_data_source_file su2283Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I P 21/A R 0.07' _shelx_refln_list_code 4 _shelx_f_calc_maximum 76.96 _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' '-x, -y, -z' 'x-1/2, -y-1/2, 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 2 0 0 2111.50 1047.31 46.77 o 4 0 0 260.92 261.41 12.40 o 8 0 0 568.24 731.17 50.58 o 10 0 0 846.10 1029.96 33.83 o 12 0 0 224.40 233.44 11.89 o 14 0 0 9.18 13.77 7.36 o 1 1 0 89.43 77.14 4.90 o 3 1 0 860.02 930.37 51.42 o 4 1 0 93.18 78.83 2.46 o 5 1 0 14.82 11.88 1.23 o 6 1 0 632.55 709.67 45.15 o 7 1 0 3.14 2.80 1.11 o 8 1 0 5.63 7.04 1.38 o 9 1 0 1.17 1.32 1.45 o 10 1 0 15.95 17.33 1.66 o 11 1 0 92.87 103.71 4.92 o 12 1 0 76.81 73.95 3.36 o 13 1 0 13.77 15.16 3.38 o 14 1 0 0.48 0.00 3.86 o 0 2 0 215.15 162.39 8.86 o 1 2 0 228.28 221.61 12.64 o 2 2 0 4218.90 3915.95 154.28 o 3 2 0 2.13 0.00 1.08 o 4 2 0 5922.71 5918.90 234.62 o 5 2 0 72.94 79.46 2.95 o 6 2 0 264.47 272.75 9.90 o 7 2 0 589.22 648.71 29.83 o 8 2 0 93.88 116.35 6.51 o 9 2 0 1.13 0.16 2.19 o 10 2 0 62.09 74.53 3.18 o 11 2 0 1.45 4.43 1.87 o 12 2 0 160.81 180.00 6.53 o 13 2 0 30.04 30.19 2.85 o 3 3 0 46.53 43.39 3.56 o 4 3 0 1708.64 1858.49 110.71 o 5 3 0 10.77 10.55 1.30 o 6 3 0 91.48 91.38 6.12 o 7 3 0 28.63 38.77 3.99 o 8 3 0 4.65 3.41 1.30 o 9 3 0 4.15 3.29 1.67 o 10 3 0 28.33 23.86 2.57 o 11 3 0 0.85 1.88 2.13 o 12 3 0 45.11 46.94 3.49 o 13 3 0 4.59 5.39 2.82 o 1 4 0 390.83 542.42 28.29 o 2 4 0 86.92 81.81 16.31 o 3 4 0 233.99 257.66 27.11 o 4 4 0 142.70 142.89 15.22 o 5 4 0 271.36 311.07 24.00 o 6 4 0 69.21 75.57 10.15 o 7 4 0 176.39 192.97 17.22 o 8 4 0 121.46 128.28 11.81 o 9 4 0 5.45 1.91 1.83 o 10 4 0 94.30 97.58 11.04 o 11 4 0 49.22 60.89 14.48 o 1 5 0 0.90 7.07 4.13 o 2 5 0 317.76 466.24 54.13 o 3 5 0 43.33 57.79 6.41 o 4 5 0 6.66 8.37 2.17 o 5 5 0 21.70 17.39 3.24 o 6 5 0 34.26 30.40 4.95 o 7 5 0 8.02 7.09 3.21 o 8 5 0 3.63 17.35 10.15 o 9 5 0 16.35 16.74 4.54 o 10 5 0 10.41 11.86 5.46 o 0 6 0 413.79 486.22 27.72 o 1 6 0 207.08 252.28 11.77 o 2 6 0 73.47 115.46 14.43 o 3 6 0 109.96 125.77 22.90 o 4 6 0 136.17 146.88 22.00 o 5 6 0 47.23 43.27 7.65 o 6 6 0 11.53 13.46 7.46 o 7 6 0 56.16 57.17 11.22 o 1 7 0 0.01 0.00 5.53 o -14 0 1 23.79 38.66 8.30 o -12 0 1 136.13 159.75 8.47 o -10 0 1 5.91 8.15 1.53 o -8 0 1 2.74 4.80 1.23 o -4 0 1 11.00 8.58 1.26 o -2 0 1 203.12 193.78 46.30 o 2 0 1 695.54 676.93 43.72 o 4 0 1 1446.59 1797.64 69.61 o 6 0 1 949.91 1013.24 26.42 o 8 0 1 3.20 3.55 1.53 o 10 0 1 614.90 744.94 33.71 o 12 0 1 467.55 543.01 20.80 o 14 0 1 0.01 0.00 4.81 o -14 1 1 0.00 3.74 3.41 o -13 1 1 23.05 22.88 2.61 o -12 1 1 31.21 33.27 2.67 o -11 1 1 204.61 245.16 8.49 o -10 1 1 2.49 1.14 1.51 o -9 1 1 54.73 63.42 2.51 o -8 1 1 940.47 1038.61 49.53 o -7 1 1 246.51 298.81 8.32 o -6 1 1 259.09 310.12 11.43 o -5 1 1 2121.07 2274.93 60.84 o -4 1 1 565.90 562.20 17.07 o -2 1 1 0.02 0.61 0.41 o 0 1 1 5.22 6.72 0.65 o 2 1 1 1069.35 959.06 87.94 o 3 1 1 5621.95 5442.87 213.12 o 4 1 1 302.96 353.08 13.53 o 5 1 1 0.30 0.00 0.70 o 6 1 1 197.87 213.90 8.41 o 7 1 1 589.31 673.35 26.81 o 8 1 1 65.45 74.17 5.21 o 9 1 1 688.65 839.76 32.94 o 10 1 1 349.37 417.81 15.94 o 11 1 1 16.58 15.87 1.90 o 12 1 1 87.33 89.69 3.83 o 13 1 1 103.64 95.57 4.31 o 14 1 1 33.55 35.83 5.96 o -14 2 1 13.27 15.77 3.05 o -13 2 1 24.51 31.66 4.84 o -12 2 1 37.17 38.36 3.17 o -11 2 1 2.26 2.04 1.96 o -10 2 1 523.13 611.63 23.77 o -9 2 1 0.13 0.22 1.57 o -8 2 1 72.82 81.12 3.24 o -7 2 1 8.91 7.32 1.57 o -6 2 1 51.01 37.41 1.65 o -5 2 1 56.28 65.56 2.99 o -4 2 1 3204.80 3750.01 309.97 o -3 2 1 1045.14 1130.82 107.75 o -2 2 1 2714.03 2728.83 376.36 o -1 2 1 0.01 0.00 1.04 o 0 2 1 525.16 460.62 24.91 o 1 2 1 2309.48 1951.82 621.44 o 2 2 1 0.81 0.47 0.65 o 3 2 1 337.33 375.11 33.38 o 4 2 1 201.45 188.00 10.14 o 5 2 1 1.90 0.00 0.91 o 6 2 1 1001.71 1137.37 61.11 o 7 2 1 611.42 727.97 39.56 o 8 2 1 1069.85 1310.46 66.03 o 9 2 1 32.38 34.15 3.57 o 10 2 1 17.48 17.80 2.10 o 11 2 1 55.02 65.09 2.71 o 12 2 1 3.50 2.99 2.32 o 13 2 1 39.02 36.25 3.69 o -13 3 1 22.11 17.83 3.21 o -12 3 1 12.52 15.94 2.77 o -11 3 1 30.63 31.92 2.87 o -10 3 1 202.02 195.63 13.26 o -9 3 1 34.59 35.76 2.44 o -8 3 1 443.13 458.94 18.86 o -7 3 1 12.32 12.15 1.63 o -6 3 1 12.52 14.37 1.53 o -5 3 1 2.55 0.75 1.19 o -4 3 1 4280.94 4785.32 429.72 o -3 3 1 392.96 362.38 28.71 o -2 3 1 1131.89 1274.76 189.73 o -1 3 1 356.78 383.77 27.66 o 0 3 1 67.87 74.88 5.66 o 1 3 1 245.10 208.98 45.45 o 2 3 1 1319.68 1516.55 61.11 o 3 3 1 214.71 181.29 12.28 o 4 3 1 31.44 27.45 2.07 o 5 3 1 175.71 158.03 10.28 o 6 3 1 297.19 326.60 12.82 o 7 3 1 5.34 5.01 1.54 o 8 3 1 0.23 0.44 0.95 o 9 3 1 20.18 20.14 1.94 o 10 3 1 26.60 19.61 2.73 o 11 3 1 78.15 75.23 7.40 o 12 3 1 59.47 62.75 6.80 o 13 3 1 12.07 7.49 2.85 o -12 4 1 25.80 23.04 4.19 o -11 4 1 18.13 19.70 4.78 o -10 4 1 29.76 31.61 3.89 o -9 4 1 13.02 10.18 2.30 o -8 4 1 81.71 77.01 9.25 o -7 4 1 84.24 98.07 8.26 o -6 4 1 835.98 860.74 53.86 o -5 4 1 31.36 32.70 2.78 o -4 4 1 3.25 3.38 1.58 o -3 4 1 40.50 38.01 5.23 o -2 4 1 10.90 6.77 2.13 o -1 4 1 170.28 206.71 12.82 o 0 4 1 451.99 510.92 26.40 o 1 4 1 386.92 454.15 21.31 o 2 4 1 843.17 853.27 174.08 o 3 4 1 10.13 12.47 5.69 o 4 4 1 77.86 84.44 8.88 o 5 4 1 131.47 137.72 25.29 o 6 4 1 15.47 19.21 3.13 o 7 4 1 458.16 497.03 45.84 o 8 4 1 3.03 8.54 3.63 o 9 4 1 0.44 0.00 1.83 o 10 4 1 112.49 130.24 20.96 o 11 4 1 34.61 28.90 7.88 o -10 5 1 8.92 5.03 3.12 o -9 5 1 12.09 10.73 4.49 o -8 5 1 242.15 230.10 19.71 o -7 5 1 3.59 5.96 2.00 o -6 5 1 23.85 23.24 4.63 o -5 5 1 6.27 12.03 2.12 o -4 5 1 20.78 24.04 2.11 o -3 5 1 25.89 25.49 3.11 o -2 5 1 394.62 601.08 33.57 o -1 5 1 3.41 4.15 5.09 o 0 5 1 541.03 722.91 33.57 o 1 5 1 105.00 134.85 9.43 o 2 5 1 79.17 109.93 11.88 o 3 5 1 46.13 53.45 10.12 o 4 5 1 12.75 16.41 5.69 o 5 5 1 24.86 27.05 3.44 o 6 5 1 7.98 8.79 2.31 o 7 5 1 21.60 16.53 2.09 o 8 5 1 79.45 72.71 12.46 o 9 5 1 1.05 0.00 6.04 o 10 5 1 88.51 95.76 25.74 o -7 6 1 17.51 18.65 3.36 o -6 6 1 145.36 148.96 33.54 o -5 6 1 61.63 69.18 9.77 o -4 6 1 68.65 68.12 11.92 o -3 6 1 35.79 38.38 6.59 o -2 6 1 293.38 358.45 30.29 o -1 6 1 10.88 40.89 20.93 o 0 6 1 68.47 96.93 30.65 o 1 6 1 39.67 85.18 23.58 o 2 6 1 2.35 10.04 7.73 o 3 6 1 53.28 58.16 15.14 o 4 6 1 3.41 15.59 11.81 o 5 6 1 5.95 8.01 3.52 o 6 6 1 0.96 7.65 3.79 o 7 6 1 11.48 18.82 14.24 o -1 7 1 2.56 1.97 4.22 o 0 7 1 1.53 4.64 5.53 o 1 7 1 1.34 0.00 5.98 o -14 0 2 0.44 5.85 5.47 o -12 0 2 455.42 571.93 32.35 o -10 0 2 18.80 19.73 1.41 o -8 0 2 2042.38 2403.48 134.57 o -6 0 2 2703.78 2946.16 118.82 o -4 0 2 187.00 191.77 24.24 o 2 0 2 6.10 7.48 0.55 o 4 0 2 514.68 633.28 23.55 o 6 0 2 834.47 942.30 43.95 o 8 0 2 635.40 746.18 29.37 o 10 0 2 124.19 133.40 4.88 o 12 0 2 89.22 98.28 10.66 o 14 0 2 15.58 18.25 5.24 o -14 1 2 74.63 102.18 7.60 o -13 1 2 56.16 62.58 3.89 o -12 1 2 43.38 43.57 2.60 o -11 1 2 110.96 128.05 5.98 o -10 1 2 265.22 312.19 8.47 o -9 1 2 286.14 305.37 14.72 o -8 1 2 460.02 535.30 20.69 o -7 1 2 972.47 1111.10 23.97 o -6 1 2 1409.10 1676.70 81.46 o -5 1 2 504.71 562.49 27.63 o -4 1 2 0.68 0.72 0.53 o -3 1 2 2793.69 2675.27 125.21 o -2 1 2 1541.28 1506.61 84.39 o -1 1 2 14.62 18.61 1.88 o 0 1 2 2736.87 2700.48 343.75 o 1 1 2 211.14 235.75 8.93 o 2 1 2 1987.20 2074.06 336.80 o 4 1 2 2832.55 3122.69 188.60 o 5 1 2 187.06 184.95 6.78 o 6 1 2 433.30 455.43 13.91 o 7 1 2 929.65 1094.90 46.74 o 8 1 2 186.36 195.60 7.95 o 9 1 2 714.28 845.04 44.84 o 10 1 2 998.56 1191.71 39.34 o 11 1 2 94.91 107.01 3.89 o 12 1 2 12.84 9.15 2.12 o 13 1 2 109.56 104.35 6.74 o 14 1 2 0.21 0.00 3.41 o -14 2 2 0.59 0.77 3.22 o -13 2 2 8.87 9.51 2.70 o -12 2 2 65.05 61.43 3.82 o -11 2 2 2.48 3.35 2.19 o -10 2 2 274.73 310.25 9.50 o -9 2 2 0.01 0.00 1.97 o -8 2 2 590.22 640.17 25.13 o -7 2 2 2.43 0.78 1.46 o -6 2 2 205.93 206.77 5.88 o -5 2 2 469.80 467.19 21.57 o -4 2 2 1342.71 1601.63 160.79 o -3 2 2 16.43 15.74 1.98 o -2 2 2 0.03 0.00 0.97 o -1 2 2 2052.36 2060.43 115.42 o 0 2 2 287.11 303.36 9.16 o 1 2 2 946.39 854.33 80.91 o 2 2 2 549.62 428.07 38.79 o 3 2 2 8.62 9.11 0.77 o 4 2 2 325.18 304.96 14.03 o 5 2 2 82.30 83.69 3.54 o 6 2 2 879.44 963.54 17.41 o 7 2 2 314.89 313.12 11.63 o 8 2 2 1096.25 1252.53 84.44 o 9 2 2 11.01 10.44 1.52 o 10 2 2 100.84 114.59 7.19 o 11 2 2 0.26 0.68 1.67 o 12 2 2 110.65 100.01 7.74 o 13 2 2 8.93 6.62 3.04 o -13 3 2 15.40 8.23 3.22 o -12 3 2 11.49 9.99 2.98 o -11 3 2 55.62 59.94 4.79 o -10 3 2 728.61 792.57 40.39 o -9 3 2 166.87 150.49 14.94 o -8 3 2 160.33 133.17 7.42 o -7 3 2 118.00 105.75 4.13 o -6 3 2 309.92 307.92 17.77 o -5 3 2 597.54 612.98 58.99 o -4 3 2 3026.71 3330.59 226.70 o -3 3 2 1146.05 1080.86 112.24 o -2 3 2 457.31 458.94 62.92 o -1 3 2 923.00 848.29 91.52 o 0 3 2 689.24 613.36 76.29 o 1 3 2 466.38 469.62 23.76 o 2 3 2 233.61 307.42 16.22 o 3 3 2 392.09 369.50 31.03 o 4 3 2 88.64 77.27 11.63 o 5 3 2 632.52 748.78 123.77 o 6 3 2 1422.20 1539.85 111.85 o 7 3 2 269.48 282.10 18.33 o 8 3 2 1087.36 1126.84 61.60 o 9 3 2 271.04 268.07 22.85 o 10 3 2 1.27 1.83 1.83 o 11 3 2 107.47 112.82 10.62 o 12 3 2 3.01 4.02 2.58 o -12 4 2 84.91 74.40 5.89 o -11 4 2 0.04 4.18 3.51 o -10 4 2 31.36 25.94 4.66 o -9 4 2 3.18 1.84 1.80 o -8 4 2 12.03 11.07 1.84 o -7 4 2 0.46 1.88 1.70 o -6 4 2 281.79 265.49 13.18 o -5 4 2 2.23 0.57 1.58 o -4 4 2 395.91 368.90 28.86 o -3 4 2 6.46 5.29 1.99 o -2 4 2 1.58 1.86 1.17 o -1 4 2 70.34 86.76 7.92 o 0 4 2 48.72 35.33 15.18 o 1 4 2 188.17 158.22 41.87 o 2 4 2 109.47 130.32 10.18 o 3 4 2 56.33 50.70 10.28 o 4 4 2 216.27 266.19 60.73 o 5 4 2 8.14 6.46 1.83 o 6 4 2 784.25 848.25 93.16 o 7 4 2 84.92 96.73 15.27 o 8 4 2 184.59 183.92 17.46 o 9 4 2 10.61 9.49 1.34 o 10 4 2 17.43 16.02 3.10 o 11 4 2 0.00 0.00 4.35 o -10 5 2 3.45 0.00 3.55 o -9 5 2 3.40 0.00 3.48 o -8 5 2 168.67 161.18 14.73 o -7 5 2 22.48 14.88 2.41 o -6 5 2 233.78 220.17 10.75 o -5 5 2 200.00 162.92 12.81 o -4 5 2 3.63 4.22 2.33 o -3 5 2 3.78 4.15 3.96 o -2 5 2 13.68 34.88 31.50 o -1 5 2 90.37 144.66 11.69 o 0 5 2 41.76 79.21 10.00 o 1 5 2 246.67 220.16 69.41 o 2 5 2 291.64 412.47 19.24 o 3 5 2 0.07 5.27 8.30 o 4 5 2 640.83 891.98 260.84 o 5 5 2 96.08 106.30 14.29 o 6 5 2 0.78 1.28 1.72 o 7 5 2 32.21 37.77 4.10 o 8 5 2 0.00 5.25 4.36 o 9 5 2 11.46 9.99 5.00 o -7 6 2 4.68 3.47 3.74 o -6 6 2 50.42 66.55 12.39 o -5 6 2 0.70 2.38 2.70 o -4 6 2 0.48 5.60 2.83 o -3 6 2 0.74 2.84 1.94 o -2 6 2 68.43 105.84 46.58 o -1 6 2 5.54 0.19 6.04 o 0 6 2 1.63 23.39 7.73 o 1 6 2 15.89 42.06 8.11 o 2 6 2 62.68 94.98 7.92 o 3 6 2 14.75 19.62 8.14 o 4 6 2 9.44 9.13 2.78 o 5 6 2 1.25 8.39 4.39 o 6 6 2 24.72 29.76 4.75 o 7 6 2 1.41 0.00 4.45 o 0 7 2 22.95 25.48 6.71 o -14 0 3 180.01 225.76 17.35 o -12 0 3 141.50 150.42 4.57 o -10 0 3 41.76 48.95 2.62 o -8 0 3 1267.87 1552.00 42.50 o -6 0 3 2.89 2.29 1.49 o -4 0 3 1117.81 1074.25 41.47 o -2 0 3 392.70 343.68 8.49 o 0 0 3 1327.79 1170.84 76.20 o 4 0 3 602.62 574.95 61.21 o 6 0 3 133.45 125.12 5.44 o 8 0 3 12.86 16.12 2.01 o 10 0 3 435.82 455.61 33.93 o 12 0 3 118.26 108.81 19.80 o 14 0 3 1.26 0.00 4.24 o -14 1 3 66.58 82.04 9.62 o -13 1 3 72.59 90.68 7.81 o -12 1 3 67.03 70.75 3.96 o -11 1 3 130.00 162.24 7.76 o -10 1 3 49.75 51.39 4.60 o -9 1 3 487.66 531.52 52.54 o -8 1 3 5.13 6.07 1.00 o -7 1 3 116.64 105.43 5.87 o -6 1 3 15.73 12.93 1.09 o -5 1 3 67.20 83.62 5.10 o -4 1 3 81.44 86.53 2.18 o -3 1 3 4875.10 4560.74 229.77 o -2 1 3 1230.47 1183.19 63.85 o -1 1 3 145.59 125.34 10.15 o 0 1 3 2995.52 2838.31 234.73 o 1 1 3 325.38 195.38 58.59 o 2 1 3 1195.24 1136.55 88.61 o 3 1 3 3796.71 4025.79 281.02 o 5 1 3 53.75 48.35 2.01 o 6 1 3 6.91 6.03 0.95 o 7 1 3 307.89 349.87 13.76 o 8 1 3 307.97 318.74 17.22 o 9 1 3 364.64 409.26 21.16 o 10 1 3 64.42 64.30 3.53 o 11 1 3 130.40 146.29 8.34 o 12 1 3 2.62 4.55 2.07 o 13 1 3 76.52 74.03 5.01 o -13 2 3 2.25 3.64 3.31 o -12 2 3 85.17 81.87 4.98 o -11 2 3 1.71 1.64 2.49 o -10 2 3 94.64 99.65 4.66 o -9 2 3 72.88 70.78 4.33 o -8 2 3 0.46 0.00 1.61 o -7 2 3 220.85 215.00 7.20 o -6 2 3 69.53 79.56 4.87 o -5 2 3 155.34 170.36 8.85 o -4 2 3 9.83 10.67 1.09 o -3 2 3 40.23 41.49 2.09 o -2 2 3 1389.58 1426.72 90.83 o -1 2 3 1310.29 1328.53 119.42 o 0 2 3 2807.85 2530.25 252.72 o 1 2 3 240.02 210.97 18.57 o 2 2 3 1934.58 2479.92 68.18 o 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