#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/59/2235989.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_2235989_Fobs loop_ _publ_author_name 'Mafud, Ana C.' _publ_section_title ; Potassium morpholine-4-carbodithioate monohydrate ; _journal_coeditor_code SU2446 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1025 _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 90.000 _cell_angle_beta 108.994 _cell_angle_gamma 90.000 _cell_length_a 6.7235 _cell_length_b 17.2600 _cell_length_c 8.1904 _exptl_crystal_F_000 456.00 _reflns_d_resolution_high 0.7115 _[local]_cod_data_source_file su2446Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I P 21/c R 0.05' _shelx_refln_list_code 4 _shelx_f_calc_maximum 140.10 _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 1 0 0 5064.57 5635.13 83.42 o 2 0 0 1028.89 1062.32 24.01 o 3 0 0 3084.67 3135.59 52.18 o 4 0 0 292.52 297.97 9.00 o 5 0 0 102.37 111.94 12.11 o 6 0 0 202.46 211.57 18.68 o 7 0 0 18.80 33.61 9.22 o 8 0 0 16.98 2.26 20.46 o 1 1 0 4576.09 5117.50 66.51 o 2 1 0 2058.36 2424.87 37.75 o 3 1 0 4969.20 5009.49 70.11 o 4 1 0 15.47 -2.26 13.55 o 5 1 0 374.04 374.21 11.18 o 6 1 0 440.33 433.03 14.30 o 7 1 0 68.36 78.56 9.01 o 8 1 0 22.78 -3.33 13.36 o 0 2 0 71.73 65.09 5.02 o 1 2 0 1804.84 1881.76 27.00 o 2 2 0 252.58 270.26 6.60 o 3 2 0 553.12 543.15 15.59 o 4 2 0 123.64 124.91 8.15 o 5 2 0 591.09 594.15 13.88 o 6 2 0 319.33 287.66 19.39 o 7 2 0 79.23 71.66 10.90 o 8 2 0 72.07 88.28 21.81 o 1 3 0 164.32 196.23 5.17 o 2 3 0 1940.69 2136.05 37.81 o 3 3 0 3608.30 3826.20 60.19 o 4 3 0 460.68 503.99 15.99 o 5 3 0 773.06 754.15 29.03 o 6 3 0 772.85 813.04 19.38 o 7 3 0 68.26 59.39 16.91 o 8 3 0 86.68 94.22 12.06 o 0 4 0 54.88 38.83 6.04 o 1 4 0 1690.34 1813.36 31.34 o 2 4 0 3288.35 3382.34 72.91 o 3 4 0 257.55 299.83 12.73 o 4 4 0 3692.50 3918.64 71.88 o 5 4 0 0.51 -5.28 9.75 o 6 4 0 12.80 3.69 17.31 o 7 4 0 656.05 635.83 20.12 o 8 4 0 1.81 29.16 10.55 o 1 5 0 3003.07 3063.00 46.63 o 2 5 0 1.76 1.87 5.54 o 3 5 0 384.46 413.60 13.73 o 4 5 0 3597.60 3544.46 89.21 o 5 5 0 1900.41 1902.67 40.55 o 6 5 0 1.53 7.98 16.63 o 7 5 0 0.64 5.76 14.97 o 8 5 0 15.55 -17.34 21.53 o 0 6 0 4067.09 3809.00 69.58 o 1 6 0 7556.31 8003.03 92.30 o 2 6 0 4420.10 4696.24 88.75 o 3 6 0 751.94 813.47 57.78 o 4 6 0 348.66 360.92 10.63 o 5 6 0 202.22 201.47 16.42 o 6 6 0 6.99 5.38 7.27 o 7 6 0 147.08 143.09 13.40 o 8 6 0 212.24 226.10 25.75 o 1 7 0 7906.74 7913.31 185.83 o 2 7 0 101.72 102.40 5.58 o 3 7 0 58.11 54.10 5.87 o 4 7 0 1162.99 1208.15 25.60 o 5 7 0 19.33 3.55 16.57 o 6 7 0 2.44 9.01 9.62 o 7 7 0 11.95 4.13 17.68 o 8 7 0 7.60 -17.60 22.42 o 0 8 0 3162.34 3130.87 73.40 o 1 8 0 126.84 105.95 5.70 o 2 8 0 1111.67 1100.27 22.24 o 3 8 0 188.52 203.54 16.73 o 4 8 0 132.48 140.84 8.27 o 5 8 0 6.42 3.89 9.19 o 6 8 0 17.82 22.28 24.30 o 7 8 0 34.07 20.37 13.30 o 8 8 0 5.26 -21.24 21.44 o 1 9 0 592.43 565.04 11.53 o 2 9 0 263.17 273.17 11.62 o 3 9 0 1224.81 1246.53 24.57 o 4 9 0 45.52 51.43 7.73 o 5 9 0 218.75 201.91 11.56 o 6 9 0 294.41 290.58 31.70 o 7 9 0 59.96 71.73 10.88 o 8 9 0 153.84 162.52 23.70 o 0 10 0 247.12 253.29 11.55 o 1 10 0 290.43 240.96 8.17 o 2 10 0 848.86 931.46 17.94 o 3 10 0 97.35 118.26 10.95 o 4 10 0 685.55 671.75 15.03 o 5 10 0 927.16 989.65 29.75 o 6 10 0 104.73 95.39 11.01 o 7 10 0 452.42 444.54 19.30 o 8 10 0 54.17 39.35 17.79 o 1 11 0 132.39 119.93 17.77 o 2 11 0 450.32 490.74 15.91 o 3 11 0 1892.56 1866.52 39.35 o 4 11 0 2.27 -9.56 16.93 o 5 11 0 129.84 142.22 10.59 o 6 11 0 526.80 566.35 19.46 o 7 11 0 38.49 47.22 10.46 o 0 12 0 4022.27 3895.06 102.90 o 1 12 0 227.60 214.70 8.71 o 2 12 0 16.82 11.99 8.38 o 3 12 0 885.57 829.21 24.79 o 4 12 0 131.29 119.12 10.20 o 5 12 0 125.86 125.51 10.94 o 6 12 0 199.68 218.47 29.21 o 7 12 0 59.80 68.04 12.11 o 1 13 0 940.07 924.52 18.74 o 2 13 0 1896.48 1851.49 98.94 o 3 13 0 109.79 136.86 9.80 o 4 13 0 0.04 5.99 16.39 o 5 13 0 238.43 256.91 33.83 o 6 13 0 3.27 9.86 13.73 o 7 13 0 58.70 68.55 13.20 o 0 14 0 1049.20 1030.06 30.39 o 1 14 0 9.60 -2.70 14.26 o 2 14 0 15.00 5.87 14.80 o 3 14 0 966.97 988.79 47.07 o 4 14 0 0.62 -5.86 10.08 o 5 14 0 108.02 109.45 10.82 o 6 14 0 11.04 -0.93 13.02 o 7 14 0 27.82 -11.87 57.74 o 1 15 0 138.92 139.45 12.80 o 2 15 0 358.65 309.35 13.05 o 3 15 0 495.56 475.46 17.02 o 4 15 0 5.64 -6.55 24.61 o 5 15 0 19.58 23.38 9.00 o 6 15 0 107.41 102.50 13.45 o 7 15 0 7.71 -4.27 22.96 o 0 16 0 4.45 19.90 8.66 o 1 16 0 47.23 40.26 8.60 o 2 16 0 844.99 766.88 38.90 o 3 16 0 131.56 131.73 11.34 o 4 16 0 646.44 646.36 20.03 o 5 16 0 65.18 83.68 12.24 o 6 16 0 8.54 6.66 25.92 o 1 17 0 520.33 496.68 28.39 o 2 17 0 662.64 687.35 24.13 o 3 17 0 2.53 17.03 9.42 o 4 17 0 196.65 180.40 13.45 o 5 17 0 402.04 427.53 19.03 o 6 17 0 68.89 78.52 13.71 o 0 18 0 238.95 245.87 19.55 o 1 18 0 207.64 235.41 13.26 o 2 18 0 323.51 353.79 17.33 o 3 18 0 3.02 4.11 20.52 o 4 18 0 29.26 6.89 12.70 o 5 18 0 36.61 59.39 10.07 o 1 19 0 638.91 681.23 20.69 o 2 19 0 1.67 0.33 11.18 o 3 19 0 319.65 310.89 16.23 o 4 19 0 258.05 253.60 14.81 o 5 19 0 15.87 21.46 22.30 o 0 20 0 168.30 136.04 18.26 o 1 20 0 270.68 291.09 16.03 o 2 20 0 439.40 470.71 20.99 o 3 20 0 33.48 36.14 18.08 o 4 20 0 16.14 -0.72 16.51 o 5 20 0 1.06 -13.26 13.26 o 1 21 0 79.00 83.51 28.32 o 2 21 0 391.41 412.10 18.30 o 3 21 0 98.99 99.80 12.63 o 4 21 0 47.70 31.10 37.01 o 0 22 0 15.75 5.82 32.30 o 1 22 0 57.85 54.97 51.05 o 2 22 0 0.04 -2.41 12.23 o 3 22 0 73.00 64.89 16.64 o 1 23 0 11.44 9.55 26.09 o 2 23 0 3.24 9.04 13.27 o 0 24 0 108.18 151.37 20.30 o 1 24 0 175.60 191.68 16.46 o -9 1 1 99.01 19.73 44.12 o -8 1 1 33.83 10.75 33.14 o -7 1 1 18.99 8.84 25.01 o -6 1 1 49.02 35.06 10.66 o -5 1 1 552.52 526.62 17.95 o -4 1 1 395.52 513.25 15.15 o -3 1 1 1221.43 1472.27 35.81 o -2 1 1 1078.13 1237.46 27.55 o -1 1 1 262.30 323.49 9.82 o 0 1 1 0.08 1.42 12.13 o 1 1 1 12.03 5.64 14.31 o 2 1 1 609.92 630.41 18.88 o 3 1 1 1603.34 1800.47 43.36 o 4 1 1 22.90 13.68 7.95 o 5 1 1 490.80 510.90 18.31 o 6 1 1 94.82 95.57 13.73 o 7 1 1 28.63 -35.19 35.19 o 8 1 1 1.53 0.00 33.19 o -9 2 1 2.50 19.82 37.94 o -8 2 1 2.88 0.00 23.50 o -7 2 1 769.20 707.32 28.48 o -6 2 1 0.11 0.67 9.73 o -5 2 1 4.18 4.67 7.91 o -4 2 1 207.31 188.56 10.75 o -3 2 1 4534.39 5024.28 91.57 o -2 2 1 701.33 765.43 23.10 o -1 2 1 152.79 180.16 7.02 o 0 2 1 983.16 1063.91 28.21 o 1 2 1 339.78 339.58 8.66 o 2 2 1 2184.90 2175.05 56.91 o 3 2 1 1304.94 1503.59 40.79 o 4 2 1 307.39 295.72 13.77 o 5 2 1 32.91 34.70 9.20 o 6 2 1 149.74 179.50 15.86 o 7 2 1 435.26 452.65 25.46 o 8 2 1 5.87 19.50 15.95 o -9 3 1 17.68 14.62 15.55 o -8 3 1 96.63 107.25 17.33 o -7 3 1 85.19 113.25 15.86 o -6 3 1 41.67 39.94 10.62 o -5 3 1 347.08 337.93 15.06 o -4 3 1 524.06 535.78 17.28 o -3 3 1 698.96 693.10 21.37 o -2 3 1 2932.23 3257.32 64.07 o -1 3 1 0.01 8.84 15.99 o 0 3 1 0.04 5.60 5.82 o 1 3 1 0.91 7.86 14.53 o 2 3 1 4688.38 4993.81 85.97 o 3 3 1 1435.48 1565.79 41.50 o 4 3 1 450.59 482.06 16.57 o 5 3 1 29.94 -6.40 27.90 o 6 3 1 18.92 -32.97 32.97 o 7 3 1 79.47 -10.00 38.08 o 8 3 1 14.13 11.02 16.57 o -9 4 1 70.61 72.46 17.99 o -8 4 1 130.05 86.99 18.53 o -7 4 1 23.55 13.68 26.17 o -6 4 1 57.93 46.96 11.55 o -5 4 1 82.99 69.31 10.00 o -4 4 1 811.01 814.08 23.41 o -3 4 1 26.70 23.19 6.62 o -2 4 1 197.69 217.35 9.15 o -1 4 1 2831.01 3168.37 57.71 o 0 4 1 267.46 258.94 8.26 o 1 4 1 2670.20 2642.19 56.96 o 2 4 1 188.74 225.44 9.73 o 3 4 1 610.71 628.46 19.99 o 4 4 1 254.80 256.58 12.97 o 5 4 1 560.57 586.07 20.30 o 6 4 1 109.17 99.66 12.71 o 7 4 1 0.02 -10.13 23.73 o 8 4 1 96.78 105.21 17.46 o -8 5 1 167.87 183.41 18.97 o -7 5 1 1.58 -4.62 19.10 o -6 5 1 679.45 636.41 23.64 o -5 5 1 139.74 128.22 10.57 o -4 5 1 804.51 827.28 24.61 o -3 5 1 297.32 310.25 11.46 o -2 5 1 1.64 12.26 5.82 o -1 5 1 1437.70 1498.26 43.85 o 0 5 1 3937.81 4016.53 67.58 o 1 5 1 1732.13 1729.20 48.47 o 2 5 1 0.12 -1.64 16.57 o 3 5 1 1544.17 1533.62 43.19 o 4 5 1 244.48 250.85 13.06 o 5 5 1 3.83 10.04 20.93 o 6 5 1 254.52 282.04 20.17 o 7 5 1 93.68 131.56 15.37 o 8 5 1 105.42 102.81 19.82 o -8 6 1 34.89 -44.39 44.39 o -7 6 1 23.30 -4.75 30.35 o -6 6 1 26.19 24.30 10.89 o -5 6 1 5.03 2.98 20.97 o -4 6 1 225.06 237.97 12.80 o -3 6 1 17.52 15.86 6.49 o -2 6 1 474.37 519.74 16.22 o -1 6 1 1918.11 1988.27 53.89 o 0 6 1 475.13 520.05 14.88 o 1 6 1 2645.80 2916.23 66.29 o 2 6 1 159.58 184.38 9.95 o 3 6 1 404.92 424.84 14.88 o 4 6 1 246.73 252.89 13.24 o 5 6 1 67.78 81.48 11.91 o 6 6 1 2.71 0.00 23.73 o 7 6 1 9.37 5.24 26.17 o 8 6 1 25.84 -6.35 34.26 o -8 7 1 12.32 9.51 13.46 o -7 7 1 5.22 0.00 11.91 o -6 7 1 38.82 -16.22 31.90 o -5 7 1 283.35 250.01 14.40 o -4 7 1 83.94 102.68 9.95 o -3 7 1 1361.70 1402.20 42.03 o -2 7 1 460.49 545.51 17.55 o -1 7 1 1333.80 1312.27 33.90 o 0 7 1 0.12 13.15 5.69 o 1 7 1 3062.25 3303.88 75.18 o 2 7 1 473.05 577.90 18.88 o 3 7 1 1064.60 1124.38 32.61 o 4 7 1 23.87 16.04 8.80 o 5 7 1 63.30 45.01 11.29 o 6 7 1 50.59 4.44 29.19 o 7 7 1 90.98 92.06 16.04 o 8 7 1 13.14 0.00 41.99 o -8 8 1 171.12 161.72 19.33 o -7 8 1 30.25 31.94 14.13 o -6 8 1 338.39 331.93 20.84 o -5 8 1 77.67 74.15 10.35 o -4 8 1 1837.52 1856.09 54.25 o -3 8 1 2.08 6.89 16.39 o -2 8 1 3728.45 4019.86 91.04 o -1 8 1 1426.50 1235.59 34.43 o 0 8 1 1.83 -16.35 16.35 o 1 8 1 1206.25 1188.40 35.10 o 2 8 1 170.06 208.06 11.02 o 3 8 1 44.18 55.98 9.29 o 4 8 1 165.79 176.43 12.80 o 5 8 1 219.85 245.34 16.97 o 6 8 1 56.17 44.03 13.11 o 7 8 1 0.00 -11.20 26.26 o 8 8 1 145.23 136.09 20.75 o -8 9 1 1.47 -32.92 32.92 o -7 9 1 34.36 20.57 34.88 o -6 9 1 448.39 491.26 24.21 o -5 9 1 463.16 454.60 19.50 o -4 9 1 2380.72 2319.23 60.60 o -3 9 1 1264.32 1253.76 43.36 o -2 9 1 1685.76 1772.70 46.07 o -1 9 1 178.68 161.99 9.60 o 0 9 1 13.09 -13.20 15.19 o 1 9 1 1910.79 1990.85 47.14 o 2 9 1 6.28 11.55 19.46 o 3 9 1 2180.51 2122.01 57.23 o 4 9 1 656.80 660.40 22.04 o 5 9 1 128.57 131.78 14.88 o 6 9 1 277.78 317.18 21.64 o 7 9 1 88.39 81.71 17.11 o -8 10 1 37.07 25.55 40.39 o -7 10 1 84.34 108.32 16.66 o -6 10 1 97.58 84.06 16.66 o -5 10 1 28.29 -10.71 28.30 o -4 10 1 23.42 -6.00 22.93 o -3 10 1 22.20 27.99 8.40 o -2 10 1 746.89 757.30 23.06 o -1 10 1 938.56 859.80 26.70 o 0 10 1 1843.26 1704.19 44.92 o 1 10 1 113.25 95.70 9.20 o 2 10 1 107.47 81.66 9.51 o 3 10 1 4.33 -20.13 23.15 o 4 10 1 895.11 964.03 28.48 o 5 10 1 138.38 133.42 15.02 o 6 10 1 147.00 153.46 17.73 o 7 10 1 114.22 95.97 20.22 o -8 11 1 39.50 27.59 16.88 o -7 11 1 86.73 84.55 16.66 o -6 11 1 0.32 -9.42 24.93 o -5 11 1 428.89 428.57 21.06 o -4 11 1 74.35 76.24 10.66 o -3 11 1 23.74 38.21 8.57 o -2 11 1 78.36 93.79 9.15 o -1 11 1 1008.26 1011.75 30.21 o 0 11 1 54.26 64.73 8.49 o 1 11 1 23.06 24.21 7.51 o 2 11 1 313.67 335.58 15.11 o 3 11 1 173.10 151.11 12.44 o 4 11 1 5.37 -6.44 10.31 o 5 11 1 339.10 354.55 20.48 o 6 11 1 2.60 -25.55 31.06 o 7 11 1 17.90 -6.13 36.17 o -7 12 1 1.53 16.35 12.26 o -6 12 1 57.71 63.49 14.31 o -5 12 1 56.62 12.66 30.12 o -4 12 1 152.04 147.02 13.64 o -3 12 1 87.44 64.47 10.49 o -2 12 1 105.41 100.46 10.89 o -1 12 1 0.47 -15.55 15.55 o 0 12 1 2830.70 2793.96 62.51 o 1 12 1 205.47 189.76 12.00 o 2 12 1 71.40 83.26 10.40 o 3 12 1 451.22 474.60 18.62 o 4 12 1 332.70 278.44 19.77 o 5 12 1 178.03 175.32 16.84 o 6 12 1 44.96 -40.43 40.43 o 7 12 1 3.07 -31.55 41.36 o -7 13 1 21.87 6.09 33.77 o -6 13 1 139.63 114.41 17.82 o -5 13 1 57.45 17.77 30.17 o -4 13 1 81.19 59.40 13.11 o -3 13 1 6.65 -6.40 18.66 o -2 13 1 114.03 108.85 10.44 o -1 13 1 34.87 25.10 9.29 o 0 13 1 643.35 652.01 20.39 o 1 13 1 183.54 186.20 12.53 o 2 13 1 27.56 27.24 9.55 o 3 13 1 34.42 17.59 11.95 o 4 13 1 109.72 123.11 13.55 o 5 13 1 11.85 0.00 23.41 o 6 13 1 3.80 20.22 13.20 o 7 13 1 0.51 -35.72 35.72 o -7 14 1 29.94 18.88 42.21 o -6 14 1 47.72 34.21 15.33 o -5 14 1 21.60 10.31 11.91 o -4 14 1 115.56 125.29 14.62 o -3 14 1 766.37 703.37 25.59 o -2 14 1 154.39 121.20 11.95 o -1 14 1 904.30 877.49 28.75 o 0 14 1 3556.64 3678.33 78.55 o 1 14 1 963.44 852.38 25.46 o 2 14 1 126.21 109.21 13.06 o 3 14 1 25.15 11.29 26.88 o 4 14 1 190.60 192.60 17.64 o 5 14 1 16.64 -5.02 27.01 o 6 14 1 63.07 56.25 16.48 o -7 15 1 8.06 -9.15 18.08 o -6 15 1 6.83 -17.24 38.52 o -5 15 1 763.07 746.46 31.19 o -4 15 1 82.03 61.45 13.86 o -3 15 1 33.74 3.95 25.90 o -2 15 1 662.66 615.22 23.50 o -1 15 1 869.92 849.98 23.95 o 0 15 1 57.52 59.09 10.04 o 1 15 1 207.75 171.63 15.33 o 2 15 1 779.67 712.79 25.68 o 3 15 1 80.76 47.98 14.44 o 4 15 1 344.30 332.16 20.66 o 5 15 1 130.82 149.77 17.28 o 6 15 1 38.82 -6.13 39.14 o -6 16 1 16.96 18.08 37.59 o -5 16 1 10.31 0.00 29.28 o -4 16 1 30.24 15.86 14.44 o -3 16 1 245.83 243.96 18.08 o -2 16 1 0.20 11.02 22.97 o -1 16 1 0.02 -11.55 11.55 o 0 16 1 183.10 194.29 16.79 o 1 16 1 15.71 14.04 10.57 o 2 16 1 0.08 -24.26 26.21 o 3 16 1 5.25 -26.52 26.52 o 4 16 1 23.77 15.77 12.44 o 5 16 1 3.77 14.66 11.42 o 6 16 1 50.19 25.64 40.56 o -6 17 1 85.43 60.51 18.26 o -5 17 1 19.97 -11.24 32.79 o -4 17 1 26.32 20.30 34.43 o -3 17 1 0.35 -18.13 30.08 o -2 17 1 18.86 8.49 28.08 o -1 17 1 211.20 239.25 17.15 o 0 17 1 143.50 148.57 15.02 o 1 17 1 92.44 96.99 12.84 o 2 17 1 36.22 32.17 12.80 o 3 17 1 69.77 73.66 14.26 o 4 17 1 84.67 84.55 17.06 o 5 17 1 30.01 0.00 41.05 o 6 17 1 34.21 45.54 17.28 o -6 18 1 1.87 -10.57 15.42 o -5 18 1 0.34 -17.82 37.10 o -4 18 1 164.42 163.06 19.28 o -3 18 1 0.83 9.91 25.28 o -2 18 1 206.42 221.39 18.48 o -1 18 1 6.29 -27.41 27.41 o 0 18 1 363.03 378.32 21.81 o 1 18 1 398.49 397.65 22.61 o 2 18 1 8.15 19.59 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