#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:47:52 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181097 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/77/2217743.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_2217743_Fobs loop_ _publ_author_name 'Hartung, Jens' 'Schneiders, Nina' 'Svoboda, Ingrid' 'Fuess, Hartmut' _publ_section_title ; Poly[ethanolbis(\m~3~-2-thioxo-1,2-dihydropyridin-1-olato)dilithium(I)] ; _journal_coeditor_code CV2377 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m462 _journal_page_last m463 _journal_volume 64 _journal_year 2008 _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 119.310 _cell_angle_gamma 90.000 _cell_length_a 22.4920 _cell_length_b 7.0470 _cell_length_c 20.8810 _exptl_crystal_F_000 1296.00 _reflns_d_resolution_high 0.8002 _cod_data_source_file cv2377Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' HAR127 P21/C' _shelx_refln_list_code 4 _shelx_f_calc_maximum 406.97 _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 4 0 0 30399.48 30559.70 196.88 o 5 0 0 18.89 66.72 24.40 o 6 0 0 4409.94 4643.29 72.42 o 7 0 0 26.35 8.76 89.53 o 8 0 0 53337.84 55614.66 279.17 o 9 0 0 65.75 95.50 51.04 o 10 0 0 63712.37 69151.28 1090.42 o 11 0 0 1.48 307.83 68.84 o 12 0 0 3384.52 3405.65 105.95 o 13 0 0 7.77 -22.41 87.41 o 14 0 0 2082.95 1798.81 109.09 o 15 0 0 59.27 104.92 190.66 o 19 0 0 0.20 -70.19 197.70 o 20 0 0 40.26 -119.57 202.95 o 21 0 0 2.45 -20.82 263.97 o 22 0 0 3062.22 3127.80 277.67 o 23 0 0 27.69 154.27 353.28 o 24 0 0 1510.53 1751.06 412.43 o 3 1 0 7628.87 7511.65 60.20 o 4 1 0 1500.90 1434.37 36.62 o 5 1 0 899.76 864.78 30.40 o 6 1 0 655.40 632.20 20.34 o 7 1 0 1229.80 1138.79 38.68 o 8 1 0 1382.54 1391.89 29.89 o 9 1 0 3333.55 3473.36 54.71 o 10 1 0 6023.39 6092.80 66.03 o 11 1 0 1351.03 1449.01 41.59 o 12 1 0 603.66 652.33 51.17 o 13 1 0 874.56 924.26 66.40 o 14 1 0 545.30 555.59 79.86 o 15 1 0 0.28 -9.17 95.61 o 16 1 0 1088.18 1030.77 93.44 o 17 1 0 283.23 294.51 121.29 o 18 1 0 34.68 58.37 172.34 o 19 1 0 64.28 109.37 152.46 o 20 1 0 47.35 -21.13 173.46 o 21 1 0 29.28 38.88 193.66 o 22 1 0 40.44 140.70 261.22 o 23 1 0 42.34 -63.40 404.50 o 24 1 0 372.12 350.45 243.15 o 0 2 0 28.01 34.18 29.32 o 1 2 0 12097.42 11472.20 75.47 o 2 2 0 462.54 428.07 25.21 o 3 2 0 54117.66 54655.18 164.84 o 4 2 0 81.00 49.84 35.76 o 5 2 0 9138.28 9208.20 92.51 o 6 2 0 350.27 355.75 44.64 o 7 2 0 2517.83 2742.10 57.98 o 8 2 0 1.98 23.28 38.74 o 9 2 0 504.00 606.23 40.58 o 10 2 0 17.50 0.61 17.88 o 11 2 0 1522.12 2076.96 74.86 o 12 2 0 108.71 86.38 65.58 o 13 2 0 1134.94 1218.32 77.05 o 14 2 0 2.63 -7.38 14.32 o 15 2 0 1008.06 959.03 90.07 o 16 2 0 1.65 -22.90 120.56 o 17 2 0 605.68 468.48 111.22 o 18 2 0 33.46 10.43 92.15 o 19 2 0 733.23 790.28 204.04 o 20 2 0 45.23 16.30 208.36 o 21 2 0 421.11 433.00 331.29 o 1 3 0 62.58 49.05 36.71 o 2 3 0 1845.13 1831.18 44.87 o 3 3 0 2340.69 2185.31 37.99 o 4 3 0 3446.43 3461.11 58.36 o 5 3 0 25.95 4.66 16.05 o 6 3 0 1054.93 954.98 56.21 o 7 3 0 880.80 901.77 61.75 o 8 3 0 663.54 679.17 62.82 o 9 3 0 27.04 12.44 25.67 o 10 3 0 93.49 93.61 68.58 o 11 3 0 1004.89 911.28 82.38 o 12 3 0 326.80 270.59 77.25 o 13 3 0 83.78 60.96 79.48 o 14 3 0 254.02 178.10 106.43 o 15 3 0 0.87 -10.43 98.33 o 16 3 0 27.69 92.92 371.09 o 17 3 0 500.78 418.65 146.07 o 18 3 0 559.36 408.44 166.89 o 19 3 0 92.88 183.10 234.02 o 20 3 0 8.97 -58.85 385.79 o 21 3 0 722.76 854.38 456.34 o 22 3 0 139.62 70.22 501.02 o 0 4 0 9392.64 9578.06 121.38 o 1 4 0 10.29 -31.17 31.17 o 2 4 0 10911.84 10869.94 90.43 o 3 4 0 7.44 -5.90 13.36 o 4 4 0 61.08 166.16 46.73 o 5 4 0 19.01 -55.42 64.12 o 6 4 0 6603.25 6206.11 107.60 o 7 4 0 30.93 -30.51 61.14 o 8 4 0 330.78 343.14 82.98 o 9 4 0 70.35 116.91 90.71 o 10 4 0 1853.69 1797.22 87.82 o 11 4 0 20.71 3.29 113.54 o 12 4 0 672.49 675.85 109.45 o 13 4 0 41.40 2.26 21.25 o 14 4 0 1307.37 1451.84 151.38 o 15 4 0 6.08 -65.82 198.32 o 16 4 0 5.84 15.39 49.26 o 17 4 0 3.59 -119.44 240.74 o 18 4 0 306.52 535.69 274.73 o 19 4 0 35.13 -21.74 286.53 o 20 4 0 36.02 -58.24 349.08 o 21 4 0 4.08 68.76 572.45 o 1 5 0 121.93 168.71 66.00 o 2 5 0 990.81 961.16 64.73 o 3 5 0 231.31 202.22 63.24 o 4 5 0 1.65 17.58 85.45 o 5 5 0 14.07 2.58 78.17 o 6 5 0 921.85 940.75 95.33 o 7 5 0 18.35 5.10 78.49 o 8 5 0 611.70 683.54 112.55 o 9 5 0 177.64 239.77 143.22 o 10 5 0 325.10 217.01 156.99 o 11 5 0 96.93 94.72 171.57 o 12 5 0 72.56 60.20 166.66 o 13 5 0 18.55 23.00 213.88 o 14 5 0 276.96 285.30 213.65 o 15 5 0 171.65 125.58 249.91 o 16 5 0 542.23 502.04 261.88 o 17 5 0 41.71 71.26 333.56 o 18 5 0 62.24 -71.11 318.90 o 19 5 0 0.25 -242.18 363.11 o 20 5 0 0.00 217.65 416.27 o 0 6 0 3.78 -35.32 116.09 o 1 6 0 664.18 806.08 83.94 o 2 6 0 0.01 21.14 38.14 o 3 6 0 1993.21 1980.97 101.45 o 4 6 0 11.78 -13.84 80.91 o 5 6 0 1843.29 1645.55 112.72 o 6 6 0 0.19 17.92 142.78 o 7 6 0 540.59 669.16 184.50 o 8 6 0 22.10 -6.71 76.80 o 9 6 0 232.93 85.65 113.89 o 10 6 0 5.16 -15.83 206.58 o 11 6 0 86.83 -46.03 121.77 o 12 6 0 0.49 10.73 78.90 o 13 6 0 0.27 -27.81 257.80 o 14 6 0 7.59 13.65 269.17 o 15 6 0 284.69 356.11 271.42 o 16 6 0 21.66 -57.59 190.83 o 17 6 0 60.81 88.69 368.46 o 1 7 0 0.36 -94.62 134.06 o 2 7 0 1.29 -23.38 168.49 o 3 7 0 103.39 83.79 193.47 o 4 7 0 11.49 -132.35 196.47 o 5 7 0 224.35 428.92 267.48 o 6 7 0 10.68 5.76 25.48 o 7 7 0 17.62 94.05 293.02 o 8 7 0 24.23 65.02 237.76 o 9 7 0 82.89 290.50 382.74 o 10 7 0 5.11 125.48 307.51 o 11 7 0 262.50 513.75 286.70 o 12 7 0 2.75 -80.27 349.06 o 13 7 0 4.50 79.87 327.03 o 14 7 0 13.51 -101.90 393.08 o 0 8 0 0.73 -162.07 467.50 o 1 8 0 8.89 -57.77 500.03 o 2 8 0 222.88 -242.70 485.85 o 3 8 0 25.30 70.92 492.97 o 4 8 0 71.03 104.94 355.61 o 5 8 0 68.99 -9.41 360.37 o 6 8 0 394.87 256.71 382.49 o 7 8 0 1.13 -12.48 365.48 o 8 8 0 121.94 171.58 384.37 o 9 8 0 22.30 -48.12 400.69 o 10 8 0 12.65 -500.66 619.73 o -23 1 1 20.23 33.88 380.42 o -22 1 1 31.17 13.83 332.87 o -21 1 1 81.67 2.59 70.97 o -20 1 1 51.38 42.98 120.15 o -19 1 1 82.66 110.57 133.49 o -18 1 1 18.68 22.82 78.16 o -17 1 1 770.13 790.84 111.15 o -16 1 1 307.51 333.08 97.56 o -15 1 1 103.24 39.98 66.21 o -14 1 1 712.71 681.50 68.50 o -13 1 1 2384.54 2465.05 56.47 o -12 1 1 706.37 678.77 48.82 o -11 1 1 1487.20 1320.15 44.84 o -10 1 1 3940.23 4406.76 56.60 o -9 1 1 4.27 24.55 26.45 o -8 1 1 507.47 517.95 27.43 o -7 1 1 3003.19 2874.96 35.13 o -6 1 1 6341.45 6507.59 60.35 o -5 1 1 1065.81 1031.52 27.96 o -4 1 1 11876.64 11829.17 77.37 o 3 1 1 292.30 298.87 27.45 o 4 1 1 673.59 703.20 29.33 o 5 1 1 1003.22 1080.68 34.28 o 6 1 1 2889.00 2946.22 40.35 o 7 1 1 4322.90 4560.80 79.38 o 8 1 1 3372.11 3199.70 40.60 o 9 1 1 3149.54 3222.07 44.15 o 10 1 1 144.41 138.98 38.15 o 11 1 1 750.85 836.88 46.18 o 12 1 1 0.70 14.74 15.09 o 13 1 1 659.19 657.03 76.31 o 14 1 1 24.32 -0.50 44.72 o 15 1 1 267.59 211.75 85.22 o 16 1 1 662.86 632.82 113.33 o 17 1 1 18.28 54.74 90.30 o 18 1 1 1066.04 1014.41 142.33 o 19 1 1 33.74 112.94 141.52 o 20 1 1 75.27 193.72 150.93 o 21 1 1 328.55 214.10 228.19 o 22 1 1 40.67 62.71 143.97 o 23 1 1 121.90 195.67 259.67 o -21 2 1 660.19 534.68 446.95 o -20 2 1 26.41 130.65 180.51 o -19 2 1 59.52 133.38 162.61 o -18 2 1 6.24 -23.70 168.42 o -17 2 1 1042.59 1075.64 102.41 o -16 2 1 0.94 0.66 41.78 o -15 2 1 0.97 12.31 80.56 o -14 2 1 6.53 4.32 31.55 o -13 2 1 4548.64 5069.80 92.23 o -12 2 1 1.53 -0.18 2.67 o -11 2 1 3730.99 3544.88 49.77 o -10 2 1 23.84 35.15 27.26 o -9 2 1 8917.60 9806.98 84.52 o -8 2 1 44.55 11.83 41.20 o -7 2 1 4049.98 4206.58 65.23 o -6 2 1 18.11 0.06 16.24 o -5 2 1 8102.27 7771.26 85.46 o -4 2 1 108.22 140.37 31.67 o -3 2 1 73425.52 71627.90 225.31 o -2 2 1 685.38 917.21 64.58 o -1 2 1 69.45 105.51 27.79 o 0 2 1 300.24 284.01 24.84 o 1 2 1 1149.83 1131.47 25.27 o 2 2 1 20.33 10.85 12.31 o 3 2 1 22391.11 23236.25 119.07 o 4 2 1 219.63 239.84 46.90 o 5 2 1 3647.49 3676.78 123.03 o 6 2 1 85.56 99.07 45.72 o 7 2 1 4185.43 4489.64 74.13 o 8 2 1 9.43 19.34 26.39 o 9 2 1 24.21 117.52 36.59 o 10 2 1 30.07 0.37 75.87 o 11 2 1 3139.84 3093.98 85.16 o 12 2 1 4.85 -22.45 38.27 o 13 2 1 46.01 -15.10 43.97 o 14 2 1 24.84 -0.79 72.92 o 15 2 1 1238.47 1125.55 100.61 o 16 2 1 6.48 -24.03 114.13 o 17 2 1 3.60 31.64 112.93 o 18 2 1 0.01 -112.99 115.73 o 19 2 1 1640.19 1637.69 167.98 o 20 2 1 7.95 116.90 219.40 o 21 2 1 183.92 241.24 379.06 o 22 2 1 3.92 198.83 339.39 o -23 3 1 88.61 82.95 584.82 o -22 3 1 28.26 -5.89 488.12 o -21 3 1 99.15 344.90 417.56 o -20 3 1 202.85 146.80 423.55 o -19 3 1 862.12 715.79 289.03 o -18 3 1 214.36 252.28 268.37 o -17 3 1 56.91 62.30 258.53 o -16 3 1 411.86 381.58 135.91 o -15 3 1 0.05 1.09 129.76 o -14 3 1 74.50 62.36 82.40 o -13 3 1 386.89 232.17 80.73 o -12 3 1 685.17 600.21 82.98 o -11 3 1 1103.92 1016.46 78.49 o -10 3 1 102.23 52.47 57.85 o -9 3 1 135.80 169.70 65.52 o -8 3 1 27.69 26.60 52.44 o -7 3 1 2.49 13.63 49.64 o -6 3 1 24.86 27.03 43.10 o -5 3 1 2963.40 2856.12 56.74 o -4 3 1 1834.21 1711.42 42.41 o -3 3 1 1117.03 1100.75 37.91 o -2 3 1 881.81 924.10 36.52 o -1 3 1 3640.22 3494.77 46.44 o 0 3 1 136.56 94.81 39.72 o 1 3 1 1690.81 1631.80 35.20 o 2 3 1 27.05 4.44 8.52 o 3 3 1 3674.48 3708.34 71.20 o 4 3 1 36.91 5.02 55.66 o 5 3 1 5281.94 5230.38 88.56 o 6 3 1 1538.42 1463.02 64.18 o 7 3 1 1998.10 1995.34 61.01 o 8 3 1 45.52 72.58 65.62 o 9 3 1 48.31 18.26 52.54 o 10 3 1 481.70 396.43 81.75 o 11 3 1 555.11 454.88 81.38 o 12 3 1 9.16 28.26 75.48 o 13 3 1 2009.60 2066.87 92.35 o 14 3 1 272.89 219.20 112.89 o 15 3 1 222.43 129.60 98.06 o 16 3 1 13.77 70.08 115.41 o 17 3 1 110.65 103.04 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1 5 1 375.52 379.73 64.06 o 2 5 1 781.06 792.92 68.67 o 3 5 1 83.27 63.03 59.16 o 4 5 1 60.92 39.17 76.09 o 5 5 1 69.06 -10.25 67.95 o 6 5 1 118.25 87.53 91.05 o 7 5 1 108.77 130.25 94.51 o 8 5 1 1375.50 1629.61 109.55 o 9 5 1 164.75 166.25 111.84 o 10 5 1 21.43 202.53 124.11 o 11 5 1 176.85 126.70 151.45 o 12 5 1 58.10 123.39 142.57 o 13 5 1 0.27 37.16 210.66 o 14 5 1 267.70 250.89 245.17 o 15 5 1 210.20 486.78 267.95 o 16 5 1 64.65 -1.68 262.66 o 17 5 1 1.85 26.08 295.23 o 18 5 1 59.47 40.41 356.39 o 19 5 1 65.17 -21.26 364.75 o -18 6 1 8.17 -117.99 398.49 o -17 6 1 226.12 349.42 414.26 o -16 6 1 67.82 71.71 313.21 o -15 6 1 5.82 21.14 207.44 o -14 6 1 27.55 -14.19 260.45 o -13 6 1 124.66 40.00 251.19 o -12 6 1 4.84 -91.24 249.96 o -11 6 1 17.99 23.24 80.13 o -10 6 1 20.36 -33.26 214.49 o -9 6 1 2.20 21.86 89.28 o -8 6 1 49.40 10.42 201.81 o -7 6 1 465.30 390.42 172.61 o -6 6 1 28.26 53.51 165.77 o -5 6 1 866.64 872.44 150.48 o -4 6 1 30.54 55.59 112.98 o -3 6 1 1.43 31.00 34.44 o -2 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