#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:18:13 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180846 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/77/2017721.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_2017721_Fobs loop_ _publ_author_name 'Bhattacharya, Abir' 'Roy, Bhairab Nath' 'Singh, Girij Pal' 'Srivastava, Dhananjai' 'Mukherjee, Alok K.' _publ_section_title ; Lamivudine hemihydrate ; _journal_coeditor_code LN3144 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o329 _journal_page_last o333 _journal_volume 66 _journal_year 2010 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 94.329 _cell_angle_gamma 90.000 _cell_length_a 11.5729 _cell_length_b 11.2385 _cell_length_c 16.0232 _exptl_crystal_F_000 1000.00 _reflns_d_resolution_high 0.7697 _cod_data_source_file ln3144IIIsup2.hkl _cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' AKM10 in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 171.27 _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' 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 0 -14 0 68.19 67.15 16.33 o 1 -14 0 70.59 82.67 18.53 o 2 -14 0 370.78 375.85 31.07 o 3 -14 0 97.78 129.29 21.64 o 1 -13 0 131.67 142.42 13.61 o 2 -13 0 695.66 725.10 41.34 o 3 -13 0 221.13 209.34 24.15 o 4 -13 0 452.82 472.10 34.23 o 5 -13 0 69.76 69.09 10.13 o 6 -13 0 15.28 22.00 10.03 o 0 -12 0 667.96 694.42 36.62 o 1 -12 0 26.06 18.27 7.04 o 2 -12 0 874.23 848.65 29.13 o 3 -12 0 398.16 403.34 29.97 o 4 -12 0 500.33 498.35 32.16 o 5 -12 0 278.89 293.11 16.49 o 6 -12 0 826.66 849.90 24.08 o 7 -12 0 143.66 146.83 11.02 o 8 -12 0 62.87 71.52 10.16 o 1 -11 0 65.44 60.07 8.66 o 2 -11 0 176.67 191.54 9.72 o 3 -11 0 52.03 61.31 6.55 o 4 -11 0 631.56 636.41 18.64 o 5 -11 0 20.63 23.76 5.15 o 6 -11 0 55.51 57.86 7.25 o 7 -11 0 347.82 317.47 14.96 o 8 -11 0 116.89 118.65 10.23 o 9 -11 0 54.18 57.83 9.61 o 0 -10 0 1297.97 1271.58 47.96 o 1 -10 0 750.91 772.01 19.02 o 2 -10 0 22.01 22.00 4.47 o 3 -10 0 173.84 193.66 8.35 o 4 -10 0 37.89 39.85 4.80 o 5 -10 0 209.87 207.04 10.24 o 6 -10 0 64.66 59.67 6.84 o 7 -10 0 73.23 69.54 7.56 o 8 -10 0 237.27 246.03 12.57 o 9 -10 0 194.61 179.02 17.33 o 10 -10 0 37.54 18.72 11.44 o 1 -9 0 310.07 350.84 11.24 o 2 -9 0 535.46 527.38 12.51 o 3 -9 0 13.97 14.23 3.15 o 4 -9 0 301.35 290.11 9.42 o 5 -9 0 62.40 52.16 5.80 o 6 -9 0 579.86 583.43 17.50 o 7 -9 0 85.07 86.94 7.79 o 8 -9 0 149.76 177.75 10.75 o 9 -9 0 357.71 405.44 16.25 o 10 -9 0 248.94 260.15 13.68 o 11 -9 0 149.07 148.24 22.51 o 0 -8 0 212.14 207.22 9.40 o 1 -8 0 3400.58 3446.66 54.04 o 2 -8 0 55.80 53.91 3.47 o 3 -8 0 299.50 305.76 13.67 o 4 -8 0 232.01 239.20 8.11 o 5 -8 0 1494.13 1448.89 24.50 o 6 -8 0 37.86 45.40 5.58 o 7 -8 0 419.12 413.51 14.53 o 8 -8 0 536.37 520.11 17.08 o 9 -8 0 125.05 136.20 9.66 o 10 -8 0 114.89 120.14 9.76 o 11 -8 0 148.06 178.00 11.94 o 12 -8 0 31.46 27.36 10.08 o 1 -7 0 950.16 878.17 15.31 o 2 -7 0 1130.90 1152.03 16.72 o 3 -7 0 1056.18 1013.60 15.47 o 4 -7 0 74.10 61.51 4.27 o 5 -7 0 430.18 429.96 10.75 o 6 -7 0 2203.12 2211.52 40.48 o 7 -7 0 531.69 487.67 21.00 o 8 -7 0 149.46 150.78 9.16 o 9 -7 0 158.26 169.80 14.48 o 10 -7 0 339.49 351.13 14.36 o 11 -7 0 104.87 113.47 9.47 o 12 -7 0 43.04 50.36 7.98 o 13 -7 0 204.07 182.41 17.02 o 0 -6 0 1259.13 1478.51 30.64 o 1 -6 0 4009.99 4258.39 48.24 o 2 -6 0 1.30 1.30 1.35 o 3 -6 0 472.67 460.17 8.74 o 4 -6 0 212.19 208.65 5.70 o 5 -6 0 1551.95 1542.85 24.17 o 6 -6 0 954.43 956.87 20.70 o 7 -6 0 2188.36 2219.88 51.01 o 8 -6 0 707.74 697.84 24.71 o 9 -6 0 980.10 877.82 31.26 o 10 -6 0 108.42 93.62 20.79 o 11 -6 0 41.00 37.44 19.53 o 12 -6 0 413.98 422.02 30.40 o 13 -6 0 642.56 697.71 38.28 o 1 -5 0 4025.59 3995.74 44.65 o 2 -5 0 4462.94 4417.62 49.37 o 3 -5 0 2560.49 2556.78 30.43 o 4 -5 0 440.60 417.31 8.83 o 5 -5 0 447.42 414.99 9.35 o 6 -5 0 1195.51 1169.72 19.66 o 7 -5 0 54.33 49.62 4.58 o 8 -5 0 1704.33 1692.33 32.13 o 9 -5 0 1032.33 1030.40 31.08 o 10 -5 0 421.32 418.39 19.52 o 11 -5 0 177.40 156.11 13.29 o 12 -5 0 21.03 24.58 7.84 o 13 -5 0 297.21 312.98 19.63 o 14 -5 0 51.16 60.35 15.52 o 0 -4 0 3555.05 3354.16 201.24 o 1 -4 0 442.97 452.84 7.13 o 2 -4 0 1264.68 1285.26 16.43 o 3 -4 0 17.37 15.78 2.76 o 4 -4 0 49.52 57.42 3.19 o 5 -4 0 719.71 763.26 11.68 o 6 -4 0 114.07 123.81 6.86 o 7 -4 0 799.16 758.78 12.81 o 8 -4 0 1760.02 1722.66 32.22 o 9 -4 0 105.45 96.48 6.18 o 10 -4 0 869.62 836.25 34.01 o 11 -4 0 20.68 24.74 7.03 o 12 -4 0 52.23 35.88 8.53 o 13 -4 0 242.41 241.84 23.16 o 14 -4 0 349.92 381.25 29.85 o 1 -3 0 1733.81 1686.88 21.68 o 2 -3 0 764.60 862.21 14.47 o 3 -3 0 3195.55 3252.26 40.56 o 4 -3 0 2652.95 2777.75 36.29 o 5 -3 0 237.83 271.59 5.38 o 6 -3 0 416.11 413.62 7.89 o 7 -3 0 188.06 179.41 12.44 o 8 -3 0 105.67 104.45 6.45 o 9 -3 0 7.08 10.71 4.40 o 10 -3 0 1216.07 1233.40 34.41 o 11 -3 0 196.99 203.58 28.35 o 12 -3 0 451.63 462.28 21.22 o 13 -3 0 298.65 343.79 26.62 o 14 -3 0 64.28 81.81 16.18 o 0 -2 0 941.48 1130.05 28.80 o 1 -2 0 832.71 822.15 12.70 o 2 -2 0 6619.64 6659.53 91.47 o 3 -2 0 84.08 98.38 7.59 o 4 -2 0 48.83 44.05 4.35 o 5 -2 0 1841.08 1821.30 25.59 o 6 -2 0 225.54 231.15 22.35 o 7 -2 0 1345.14 1291.48 18.89 o 8 -2 0 404.61 397.02 9.49 o 9 -2 0 1343.98 1318.86 20.82 o 10 -2 0 6.07 7.24 3.19 o 11 -2 0 187.25 174.24 10.55 o 12 -2 0 236.86 210.96 14.81 o 13 -2 0 479.16 498.30 31.40 o 1 -1 0 2057.48 2052.55 28.94 o 2 -1 0 2991.56 3020.37 52.42 o 3 -1 0 3541.90 2687.14 217.17 o 4 -1 0 97.51 138.77 6.27 o 5 -1 0 2165.20 2206.05 29.67 o 6 -1 0 187.23 214.19 9.31 o 7 -1 0 3572.17 3935.40 51.13 o 8 -1 0 1550.99 1516.31 22.21 o 9 -1 0 52.27 48.09 4.24 o 10 -1 0 176.02 190.62 8.58 o 11 -1 0 739.02 779.97 21.74 o 12 -1 0 490.34 515.26 17.08 o 13 -1 0 2.42 13.63 9.21 o 1 0 0 725.14 681.83 17.27 o 2 0 0 4019.93 3941.41 66.00 o 3 0 0 4400.51 4364.22 74.05 o 4 0 0 5794.72 5629.37 95.74 o 5 0 0 141.26 140.72 5.06 o 6 0 0 188.88 174.50 8.08 o 7 0 0 211.19 206.77 11.03 o 8 0 0 2818.46 2965.79 37.27 o 9 0 0 242.83 249.84 8.06 o 10 0 0 2116.81 1959.13 73.80 o 11 0 0 130.50 144.78 9.53 o 12 0 0 42.02 49.67 7.40 o 13 0 0 94.22 100.99 11.66 o 14 0 0 22.27 15.17 8.07 o 1 1 0 2067.55 2030.79 29.50 o 2 1 0 2915.59 2963.26 51.13 o 3 1 0 3612.21 3567.67 50.53 o 4 1 0 111.06 161.39 4.94 o 5 1 0 2191.59 2255.88 30.74 o 6 1 0 189.64 204.68 5.87 o 7 1 0 3565.01 3882.35 45.78 o 8 1 0 1537.36 1526.99 22.45 o 9 1 0 47.17 42.42 4.16 o 10 1 0 172.63 174.75 8.49 o 11 1 0 733.59 746.35 29.36 o 12 1 0 489.72 469.20 17.28 o 13 1 0 2.11 0.88 4.92 o 14 1 0 97.85 106.27 13.05 o 0 2 0 929.13 1035.47 27.01 o 1 2 0 797.85 795.10 12.72 o 2 2 0 6647.68 6718.83 88.80 o 3 2 0 76.45 86.16 5.32 o 4 2 0 51.46 45.66 3.89 o 5 2 0 1889.23 1871.62 31.28 o 6 2 0 221.81 270.37 7.89 o 7 2 0 1377.54 1347.99 19.74 o 8 2 0 401.31 394.77 9.51 o 9 2 0 1335.98 1325.66 21.11 o 10 2 0 6.47 1.82 3.87 o 11 2 0 188.06 172.18 10.82 o 12 2 0 236.47 219.59 12.84 o 13 2 0 477.86 505.90 34.58 o 14 2 0 82.13 91.26 10.58 o 1 3 0 1706.98 1662.06 76.32 o 2 3 0 788.82 871.00 14.79 o 3 3 0 3118.91 3169.10 39.78 o 4 3 0 2676.56 2797.78 35.92 o 5 3 0 238.68 264.68 12.50 o 6 3 0 399.97 395.82 9.98 o 7 3 0 189.47 199.63 9.46 o 8 3 0 100.08 100.80 7.60 o 9 3 0 6.38 12.06 4.86 o 10 3 0 1185.87 1112.49 27.08 o 11 3 0 206.20 206.33 14.30 o 12 3 0 453.67 405.27 16.81 o 13 3 0 291.98 284.71 15.21 o 14 3 0 66.63 63.24 9.72 o 0 4 0 3572.45 3699.86 82.76 o 1 4 0 427.25 443.13 9.47 o 2 4 0 1270.65 1335.28 38.44 o 3 4 0 16.57 11.56 2.04 o 4 4 0 49.83 56.21 2.90 o 5 4 0 702.01 717.79 13.51 o 6 4 0 115.86 134.24 4.84 o 7 4 0 804.85 762.23 15.20 o 8 4 0 1721.01 1588.47 32.49 o 9 4 0 108.80 90.85 8.19 o 10 4 0 870.70 860.64 23.79 o 11 4 0 22.76 31.81 6.63 o 12 4 0 50.02 53.95 8.29 o 13 4 0 246.29 261.92 15.23 o 14 4 0 352.82 322.88 22.25 o 1 5 0 3998.71 3975.47 47.96 o 2 5 0 4479.54 4423.12 53.05 o 3 5 0 2530.83 2525.28 32.73 o 4 5 0 422.16 376.84 8.40 o 5 5 0 447.61 424.18 8.74 o 6 5 0 1202.68 1168.89 17.26 o 7 5 0 60.93 52.96 4.39 o 8 5 0 1703.22 1680.72 27.71 o 9 5 0 1021.31 1017.99 20.36 o 10 5 0 430.93 393.02 18.46 o 11 5 0 179.43 162.86 18.00 o 12 5 0 25.29 27.03 7.02 o 13 5 0 294.25 276.12 31.05 o 14 5 0 52.85 56.35 16.86 o 0 6 0 1311.97 1508.86 24.81 o 1 6 0 4029.99 4269.36 52.01 o 2 6 0 2.37 1.82 1.74 o 3 6 0 483.14 475.83 8.70 o 4 6 0 213.20 215.54 5.77 o 5 6 0 1508.48 1521.89 23.24 o 6 6 0 969.12 994.37 18.83 o 7 6 0 2190.11 2240.38 29.57 o 8 6 0 688.52 660.76 20.03 o 9 6 0 960.65 853.61 27.06 o 10 6 0 107.58 103.25 10.91 o 11 6 0 41.53 44.76 12.67 o 12 6 0 408.11 433.49 26.46 o 13 6 0 646.04 662.27 30.05 o 1 7 0 954.64 863.10 23.19 o 2 7 0 1147.73 1153.83 16.50 o 3 7 0 1055.33 1014.78 15.18 o 4 7 0 71.76 65.62 3.83 o 5 7 0 426.94 436.65 28.24 o 6 7 0 2231.68 2259.30 38.54 o 7 7 0 527.20 532.59 21.57 o 8 7 0 148.69 145.92 12.68 o 9 7 0 158.41 163.37 13.92 o 10 7 0 337.70 328.50 19.37 o 11 7 0 107.34 94.55 19.40 o 12 7 0 43.53 50.23 11.40 o 13 7 0 205.95 169.61 24.29 o 0 8 0 202.98 203.39 8.20 o 1 8 0 3438.30 3475.01 45.36 o 2 8 0 56.59 56.95 3.85 o 3 8 0 301.30 302.66 7.82 o 4 8 0 225.83 229.63 8.07 o 5 8 0 1445.91 1395.03 38.10 o 6 8 0 39.50 34.90 7.54 o 7 8 0 418.72 425.56 19.77 o 8 8 0 522.23 525.55 23.28 o 9 8 0 128.09 125.74 24.70 o 10 8 0 113.70 127.06 14.05 o 11 8 0 153.25 180.96 33.55 o 12 8 0 32.24 24.74 14.30 o 1 9 0 312.25 365.11 9.16 o 2 9 0 527.18 518.93 11.03 o 3 9 0 14.62 10.08 5.29 o 4 9 0 308.07 308.16 11.75 o 5 9 0 58.29 53.87 13.39 o 6 9 0 592.60 583.48 31.08 o 7 9 0 83.73 68.90 10.40 o 8 9 0 152.73 167.17 14.60 o 9 9 0 356.33 382.12 21.13 o 10 9 0 245.88 222.60 17.83 o 11 9 0 149.91 176.87 24.86 o 0 10 0 1275.43 1272.48 25.77 o 1 10 0 740.59 763.82 16.73 o 2 10 0 20.81 21.37 4.88 o 3 10 0 165.81 166.38 19.07 o 4 10 0 38.39 42.90 12.22 o 5 10 0 198.14 195.85 14.12 o 6 10 0 59.98 67.32 10.47 o 7 10 0 73.73 73.37 18.68 o 8 10 0 234.90 222.66 22.12 o 9 10 0 193.36 175.17 16.18 o 10 10 0 39.95 45.84 11.33 o 1 11 0 69.15 69.91 5.31 o 2 11 0 179.74 204.34 10.51 o 3 11 0 57.85 70.20 9.81 o 4 11 0 634.86 617.03 24.58 o 5 11 0 16.97 8.28 6.47 o 6 11 0 55.02 57.15 26.10 o 7 11 0 351.35 381.12 21.53 o 8 11 0 116.22 142.24 15.61 o 9 11 0 52.50 42.54 12.67 o 0 12 0 698.57 732.32 19.91 o 1 12 0 24.75 25.12 5.60 o 2 12 0 863.54 878.37 23.74 o 3 12 0 391.64 427.86 15.99 o 4 12 0 506.84 561.06 26.40 o 5 12 0 276.67 290.35 22.12 o 6 12 0 808.80 803.58 31.22 o 7 12 0 138.59 155.20 21.00 o 8 12 0 61.47 69.30 17.52 o 1 13 0 131.25 139.42 11.92 o 2 13 0 690.72 703.11 21.25 o 3 13 0 223.43 215.67 12.30 o 4 13 0 449.38 459.98 17.82 o 5 13 0 73.25 66.69 11.88 o 6 13 0 15.41 18.64 9.48 o 2 14 0 370.61 390.71 25.88 o 3 14 0 99.01 93.00 11.98 o 4 14 0 53.43 58.46 8.88 o -3 -14 1 118.43 83.48 18.71 o -2 -14 1 171.92 167.32 23.13 o -1 -14 1 200.29 229.10 25.80 o 0 -14 1 62.35 45.66 14.95 o 1 -14 1 124.04 130.69 20.68 o 2 -14 1 234.21 202.65 24.38 o -6 -13 1 384.29 408.29 26.09 o -5 -13 1 31.08 26.80 13.13 o -4 -13 1 333.91 361.94 30.17 o -3 -13 1 413.54 431.78 32.08 o -2 -13 1 4.06 0.00 6.14 o -1 -13 1 121.34 127.29 12.81 o 0 -13 1 186.84 186.30 15.06 o 1 -13 1 625.19 647.83 37.78 o 2 -13 1 316.72 319.83 27.16 o 3 -13 1 165.51 181.28 23.25 o 4 -13 1 306.31 259.87 26.89 o 5 -13 1 319.55 348.72 18.79 o 6 -13 1 40.25 44.01 8.62 o -8 -12 1 146.37 146.73 15.30 o -7 -12 1 34.57 34.63 10.53 o -6 -12 1 282.98 316.32 14.08 o -5 -12 1 291.39 305.89 16.72 o -4 -12 1 106.83 113.30 10.63 o -3 -12 1 191.40 213.14 18.36 o -2 -12 1 401.54 410.90 19.67 o -1 -12 1 65.04 48.74 9.00 o 0 -12 1 512.38 537.85 37.35 o 1 -12 1 232.05 233.37 15.11 o 2 -12 1 399.74 374.47 28.14 o 3 -12 1 291.96 294.02 15.60 o 4 -12 1 143.78 168.73 10.43 o 5 -12 1 347.66 404.71 15.73 o 6 -12 1 195.77 185.57 11.63 o 7 -12 1 176.43 193.16 12.10 o 8 -12 1 24.42 24.73 10.49 o -9 -11 1 34.92 20.36 6.99 o -8 -11 1 214.87 247.57 13.38 o -7 -11 1 132.73 135.12 10.00 o -6 -11 1 100.33 104.14 12.58 o -5 -11 1 10.89 8.99 4.59 o -4 -11 1 328.40 342.88 15.94 o -3 -11 1 43.12 43.80 7.15 o -2 -11 1 198.40 193.17 14.12 o -1 -11 1 215.70 231.47 13.96 o 0 -11 1 294.79 271.75 14.88 o 1 -11 1 56.98 70.00 23.59 o 2 -11 1 2966.44 2922.57 51.40 o 3 -11 1 80.70 78.38 7.23 o 4 -11 1 64.35 57.57 7.62 o 5 -11 1 111.91 120.45 8.96 o 6 -11 1 587.13 651.74 19.93 o 7 -11 1 353.00 350.08 15.05 o 8 -11 1 140.86 140.95 10.91 o 9 -11 1 37.71 33.22 8.32 o -10 -10 1 52.35 44.89 7.86 o -9 -10 1 40.98 50.62 7.45 o -8 -10 1 39.88 49.20 7.16 o -7 -10 1 209.20 189.89 10.87 o -6 -10 1 154.22 156.84 12.80 o -5 -10 1 285.13 278.14 11.70 o -4 -10 1 1474.22 1498.38 26.49 o -3 -10 1 221.28 222.60 13.76 o -2 -10 1 1405.16 1367.09 46.92 o -1 -10 1 798.81 778.39 18.99 o 0 -10 1 452.54 448.51 18.83 o 1 -10 1 1059.53 1111.72 62.17 o 2 -10 1 319.70 326.21 10.23 o 3 -10 1 316.65 333.58 10.51 o 4 -10 1 975.92 1000.38 24.00 o 5 -10 1 211.47 207.76 17.14 o 6 -10 1 8.23 10.92 4.36 o 7 -10 1 281.81 277.20 13.05 o 8 -10 1 102.12 102.19 9.26 o 9 -10 1 150.04 141.56 10.92 o 10 -10 1 68.64 80.10 9.31 o -11 -9 1 10.28 9.26 5.47 o -10 -9 1 70.27 77.62 14.64 o -9 -9 1 45.31 55.07 7.36 o -8 -9 1 495.85 468.48 18.55 o -7 -9 1 172.28 153.88 9.50 o -6 -9 1 214.13 197.85 9.88 o -5 -9 1 73.78 66.57 5.32 o -4 -9 1 127.24 129.48 6.60 o -3 -9 1 1094.57 1113.23 20.38 o -2 -9 1 63.07 56.65 6.40 o -1 -9 1 178.30 192.71 6.87 o 0 -9 1 987.78 1026.78 18.24 o 1 -9 1 368.64 347.92 11.36 o 2 -9 1 74.56 73.55 5.09 o 3 -9 1 618.09 627.29 14.16 o 4 -9 1 644.40 636.20 17.40 o 5 -9 1 286.70 297.96 12.41 o 6 -9 1 188.76 161.82 9.33 o 7 -9 1 181.15 189.51 11.02 o 8 -9 1 427.43 402.68 15.50 o 9 -9 1 146.36 143.45 12.98 o 10 -9 1 59.93 71.33 8.67 o 11 -9 1 60.86 66.86 12.11 o -12 -8 1 48.89 61.92 11.92 o -11 -8 1 502.91 547.95 19.35 o -10 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