#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:17:15 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180776 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/07/2010762.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_2010762_Fobs loop_ _publ_author_name 'Parvez, Masood' 'Ara, Jehan' 'Sultana, Viqar' 'Qasim, Rashida' 'Ahmad, Viqar Uddin' _publ_section_title ; Caulerpin ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first e96 _journal_page_last e97 _journal_volume 56 _journal_year 2000 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 97.910 _cell_angle_gamma 90.000 _cell_length_a 19.6080 _cell_length_b 4.7860 _cell_length_c 20.4610 _exptl_crystal_F_000 832.00 _reflns_d_resolution_high 0.8397 _cod_data_source_file qb0181Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Caulerpin (red crystals)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 197.08 _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, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-3/6' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-3/6' 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 1443.29 10.23 2.18 o 4 0 0 37297.79 39317.10 441.67 o 6 0 0 3795.32 3352.90 46.93 o 8 0 0 4154.66 4554.96 62.64 o 10 0 0 147.69 184.55 14.89 o 12 0 0 170.26 153.45 13.56 o 14 0 0 579.21 637.61 31.68 o 16 0 0 46.13 67.04 15.09 o 18 0 0 2834.75 2870.42 63.86 o 20 0 0 20.49 5.60 35.84 o 22 0 0 246.22 218.55 20.61 o 1 1 0 1036.52 888.20 20.30 o 3 1 0 6339.58 6450.02 79.83 o 5 1 0 1884.61 2057.11 34.23 o 7 1 0 111.89 83.39 9.15 o 9 1 0 2640.50 2832.75 47.10 o 11 1 0 523.73 510.16 27.05 o 13 1 0 960.76 1035.59 34.99 o 15 1 0 85.76 56.05 14.72 o 17 1 0 4.64 28.56 22.73 o 19 1 0 3.24 15.34 32.81 o 21 1 0 48.14 44.90 26.07 o 0 2 0 63.38 69.42 8.97 o 2 2 0 1330.33 1266.31 29.18 o 4 2 0 1301.21 1352.21 31.22 o 6 2 0 584.45 659.03 25.20 o 8 2 0 549.39 612.56 27.18 o 10 2 0 1648.05 1667.08 40.41 o 12 2 0 358.72 412.22 32.03 o 14 2 0 2193.65 2122.07 53.64 o 16 2 0 7.64 14.56 22.39 o 18 2 0 108.92 53.25 35.89 o 20 2 0 355.66 353.07 29.91 o 1 3 0 313.58 350.62 25.58 o 3 3 0 311.53 315.05 26.27 o 5 3 0 181.07 166.59 15.56 o 7 3 0 53.75 70.76 13.48 o 9 3 0 152.16 130.23 15.15 o 11 3 0 250.64 294.84 23.80 o 13 3 0 227.73 209.92 20.04 o 15 3 0 4.30 9.51 33.43 o 17 3 0 5.04 60.50 34.99 o 19 3 0 46.35 69.85 19.31 o 0 4 0 247.09 202.20 19.25 o 2 4 0 102.09 106.20 15.86 o 4 4 0 27.40 58.44 31.66 o 6 4 0 100.34 127.07 16.21 o 8 4 0 8.22 -33.22 33.22 o 10 4 0 50.71 29.73 34.07 o 12 4 0 142.72 156.24 18.82 o 14 4 0 16.61 60.11 37.14 o 16 4 0 8.01 32.74 39.19 o 1 5 0 85.17 64.49 18.33 o 3 5 0 138.35 152.62 19.42 o 5 5 0 8.59 45.74 35.92 o 7 5 0 10.27 21.23 38.84 o 9 5 0 0.91 -19.09 39.75 o 11 5 0 2.85 54.36 28.36 o -21 1 1 26.62 53.39 35.85 o -19 1 1 4.90 36.57 32.85 o -17 1 1 1757.88 1642.94 49.88 o -15 1 1 404.58 376.99 32.07 o -13 1 1 68.03 41.96 12.82 o -11 1 1 705.16 810.22 29.48 o -9 1 1 129.63 107.87 10.54 o -7 1 1 4501.98 4762.48 64.90 o -5 1 1 516.05 498.89 20.54 o -3 1 1 2589.25 2221.10 35.32 o -1 1 1 40.46 68.01 6.74 o 1 1 1 10467.12 10067.14 117.77 o 3 1 1 23276.81 22482.62 256.68 o 5 1 1 132.37 159.74 12.74 o 7 1 1 750.32 974.19 25.64 o 9 1 1 17.42 33.23 20.25 o 11 1 1 1.52 11.70 21.61 o 13 1 1 641.14 696.97 32.52 o 15 1 1 17.97 -1.85 29.36 o 17 1 1 1384.41 1336.07 46.27 o 19 1 1 61.01 82.54 17.14 o 21 1 1 26.90 25.77 36.64 o -20 2 1 45.95 57.61 37.64 o -18 2 1 14.22 23.09 19.44 o -16 2 1 242.30 204.99 19.59 o -14 2 1 13.97 40.35 31.13 o -12 2 1 452.21 455.76 31.17 o -10 2 1 928.45 921.36 32.51 o -8 2 1 716.79 651.26 27.60 o -6 2 1 9.65 -20.24 20.24 o -4 2 1 1908.50 1748.80 35.68 o -2 2 1 1208.90 1035.16 28.33 o 0 2 1 555.56 495.22 15.33 o 2 2 1 34.21 6.29 19.07 o 4 2 1 93.09 107.98 9.76 o 6 2 1 1635.35 1704.76 36.83 o 8 2 1 231.32 170.41 13.46 o 10 2 1 392.74 429.20 27.78 o 12 2 1 398.22 372.69 31.03 o 14 2 1 3134.89 2987.18 62.36 o 16 2 1 18.75 -8.79 31.94 o 18 2 1 605.86 582.60 42.45 o 20 2 1 3.30 -20.87 36.16 o -19 3 1 41.79 42.31 38.78 o -17 3 1 32.10 35.63 35.00 o -15 3 1 23.55 14.27 34.24 o -13 3 1 84.36 100.49 16.38 o -11 3 1 687.27 720.72 37.67 o -9 3 1 15.72 -0.72 28.29 o -7 3 1 397.68 448.55 30.69 o -5 3 1 1425.05 1417.38 40.58 o -3 3 1 663.89 646.02 30.07 o -1 3 1 384.66 380.52 26.69 o 1 3 1 2.44 27.35 22.06 o 3 3 1 362.45 413.52 27.32 o 5 3 1 588.15 564.53 30.79 o 7 3 1 46.31 50.93 26.34 o 9 3 1 38.90 10.81 29.78 o 11 3 1 72.18 24.17 30.64 o 13 3 1 685.88 697.91 39.83 o 15 3 1 30.09 36.20 23.64 o 17 3 1 7.84 18.48 36.26 o 19 3 1 33.66 62.41 38.80 o -16 4 1 25.26 -32.87 39.67 o -14 4 1 131.20 134.41 19.77 o -12 4 1 0.63 -35.49 35.49 o -10 4 1 55.16 24.36 34.69 o -8 4 1 36.50 -7.43 32.74 o -6 4 1 18.07 12.61 31.92 o -4 4 1 36.00 38.54 21.97 o -2 4 1 0.40 35.89 30.39 o 0 4 1 237.94 248.46 17.48 o 2 4 1 527.18 468.80 35.90 o 4 4 1 280.67 325.84 24.43 o 6 4 1 37.51 51.12 16.05 o 8 4 1 2.67 -10.04 32.73 o 10 4 1 229.18 221.09 21.28 o 12 4 1 215.79 250.63 22.62 o 14 4 1 17.28 -18.27 38.30 o 16 4 1 15.54 32.84 40.18 o -11 5 1 146.80 114.61 21.60 o -9 5 1 16.81 56.19 39.66 o -7 5 1 344.95 347.83 30.80 o -5 5 1 7.17 -36.93 36.93 o -3 5 1 226.18 234.14 20.20 o -1 5 1 10.96 25.67 35.97 o 1 5 1 0.03 -1.53 35.43 o 3 5 1 55.54 47.30 26.36 o 5 5 1 33.83 -25.54 37.49 o 7 5 1 193.41 168.80 20.48 o 9 5 1 17.57 14.96 40.25 o -22 0 2 94.02 94.66 19.01 o -20 0 2 129.32 84.44 19.59 o -18 0 2 5574.40 5596.07 94.29 o -16 0 2 87.10 72.59 15.31 o -14 0 2 2086.04 1969.98 45.32 o -12 0 2 6276.84 6845.94 94.70 o -10 0 2 1570.94 1715.40 35.61 o -8 0 2 931.42 946.28 25.09 o -6 0 2 1416.76 1264.23 26.04 o -4 0 2 1170.97 1442.87 24.03 o -2 0 2 3561.88 18.66 3.35 o 0 0 2 23818.91 2.91 3.21 o 2 0 2 2981.96 2627.43 33.56 o 4 0 2 9093.56 8969.79 106.13 o 6 0 2 243.82 309.68 18.57 o 8 0 2 246.64 283.78 19.42 o 10 0 2 3290.82 3462.14 55.18 o 12 0 2 441.24 512.91 27.05 o 14 0 2 665.39 805.02 34.03 o 16 0 2 16.79 18.04 30.42 o 18 0 2 856.68 858.26 41.24 o 20 0 2 135.83 152.68 18.25 o 22 0 2 0.57 -36.94 36.94 o -21 1 2 22.19 11.73 36.18 o -19 1 2 112.66 100.83 17.22 o -17 1 2 417.35 430.70 37.11 o -15 1 2 335.49 406.11 31.44 o -13 1 2 381.80 375.37 28.65 o -11 1 2 17.13 -6.22 21.77 o -9 1 2 431.44 444.96 22.68 o -7 1 2 484.80 496.38 21.66 o -5 1 2 1105.14 977.64 24.03 o -3 1 2 11427.65 12000.80 140.72 o -1 1 2 12022.49 11662.90 135.74 o 1 1 2 6615.26 6852.18 82.98 o 3 1 2 17684.22 16971.53 195.95 o 5 1 2 1374.43 1661.32 30.86 o 7 1 2 1149.92 1157.77 27.71 o 9 1 2 3232.42 3364.00 53.47 o 11 1 2 0.19 23.91 21.67 o 13 1 2 4597.85 4616.19 74.17 o 15 1 2 1580.83 1360.25 43.57 o 17 1 2 906.12 921.80 41.94 o 19 1 2 300.78 322.44 26.66 o 21 1 2 70.34 60.74 37.73 o -20 2 2 559.57 566.66 44.75 o -18 2 2 16.16 -4.21 34.70 o -16 2 2 337.88 316.04 25.16 o -14 2 2 459.53 425.78 34.79 o -12 2 2 529.85 564.11 32.58 o -10 2 2 198.47 200.92 18.41 o -8 2 2 204.69 219.89 16.55 o -6 2 2 1456.06 1622.40 36.01 o -4 2 2 106.82 63.75 10.05 o -2 2 2 354.24 379.08 21.20 o 0 2 2 1431.95 1350.38 21.02 o 2 2 2 5242.31 5330.35 72.29 o 4 2 2 2782.73 2768.89 45.73 o 6 2 2 863.01 836.71 28.60 o 8 2 2 27.97 7.39 21.82 o 10 2 2 6.52 35.79 11.94 o 12 2 2 142.69 174.00 17.10 o 14 2 2 81.78 108.03 16.22 o 16 2 2 30.39 40.71 22.37 o 18 2 2 186.38 189.63 18.66 o 20 2 2 101.99 33.75 40.15 o -19 3 2 11.69 28.34 38.28 o -17 3 2 29.45 -20.48 36.67 o -15 3 2 276.65 264.70 21.11 o -13 3 2 160.17 141.08 16.47 o -11 3 2 1463.89 1462.01 46.07 o -9 3 2 432.93 463.21 33.22 o -7 3 2 306.56 272.72 21.48 o -5 3 2 494.24 449.83 30.21 o -3 3 2 231.17 203.02 18.47 o -1 3 2 41.87 45.15 11.41 o 1 3 2 96.72 89.96 11.93 o 3 3 2 1031.44 1051.99 34.04 o 5 3 2 965.65 980.71 35.17 o 7 3 2 1.67 -18.17 26.62 o 9 3 2 205.14 193.03 17.71 o 11 3 2 93.34 113.78 15.81 o 13 3 2 15.93 -24.90 32.27 o 15 3 2 25.64 65.77 33.04 o 17 3 2 1.60 12.83 36.03 o 19 3 2 6.34 24.98 38.25 o -16 4 2 8.00 22.15 27.21 o -14 4 2 9.09 44.42 36.88 o -12 4 2 13.24 22.03 35.48 o -10 4 2 226.80 228.02 21.44 o -8 4 2 90.42 105.17 16.88 o -6 4 2 0.53 -4.68 31.75 o -4 4 2 165.31 152.67 16.57 o -2 4 2 16.98 20.95 30.27 o 0 4 2 26.67 12.25 34.51 o 2 4 2 7.35 27.41 30.46 o 4 4 2 4.42 35.09 21.86 o 6 4 2 518.74 532.40 37.55 o 8 4 2 322.57 349.86 25.72 o 10 4 2 112.23 71.08 36.00 o 12 4 2 13.95 38.69 35.31 o 14 4 2 88.78 59.24 19.22 o 16 4 2 21.91 37.07 40.46 o -11 5 2 2.56 47.86 40.45 o -9 5 2 5.51 6.81 39.31 o -7 5 2 9.54 15.60 38.62 o -5 5 2 75.25 108.67 18.85 o -3 5 2 22.57 7.23 37.16 o -1 5 2 73.96 105.60 17.93 o 1 5 2 4.15 -8.89 35.63 o 3 5 2 122.66 140.89 19.12 o 5 5 2 22.01 60.87 37.91 o 7 5 2 16.44 12.44 38.12 o 9 5 2 3.27 -39.54 39.54 o -21 1 3 0.00 60.08 36.08 o -19 1 3 247.54 297.02 25.90 o -17 1 3 896.97 921.06 40.58 o -15 1 3 553.16 521.35 32.84 o -13 1 3 13.55 46.24 24.53 o -11 1 3 830.34 830.99 29.82 o -9 1 3 1748.95 2044.90 39.07 o -7 1 3 3927.50 4277.23 59.99 o -5 1 3 100.22 86.24 8.66 o -3 1 3 2089.68 2405.25 36.79 o -1 1 3 38838.66 37877.46 427.09 o 1 1 3 11526.06 11781.08 137.92 o 3 1 3 16341.33 16647.53 192.92 o 5 1 3 328.52 285.54 18.92 o 7 1 3 561.41 668.37 23.15 o 9 1 3 190.34 224.95 15.22 o 11 1 3 668.14 830.84 31.16 o 13 1 3 31.39 14.08 27.53 o 15 1 3 1158.45 1182.61 41.93 o 17 1 3 459.47 507.16 37.03 o 19 1 3 130.03 137.42 18.28 o 21 1 3 103.63 135.05 19.56 o -20 2 3 56.75 70.88 37.23 o -18 2 3 79.50 82.27 17.31 o -16 2 3 14.14 27.40 29.80 o -14 2 3 92.32 98.17 15.27 o -12 2 3 367.68 442.97 31.28 o -10 2 3 1422.92 1568.27 39.81 o -8 2 3 105.26 100.83 11.22 o -6 2 3 3179.32 3391.19 55.15 o -4 2 3 753.22 748.20 26.11 o -2 2 3 1357.14 1284.32 29.94 o 0 2 3 214.59 197.02 11.42 o 2 2 3 4922.24 4803.52 67.08 o 4 2 3 51.74 48.75 10.07 o 6 2 3 10292.21 10369.23 131.68 o 8 2 3 206.07 250.78 24.11 o 10 2 3 72.10 67.65 12.58 o 12 2 3 56.21 70.78 14.42 o 14 2 3 38.12 16.44 31.55 o 16 2 3 5.79 -26.28 33.05 o 18 2 3 267.41 290.38 26.78 o 20 2 3 95.57 93.55 19.24 o -19 3 3 126.44 120.07 20.44 o -17 3 3 291.43 253.93 23.20 o -15 3 3 201.82 176.50 17.72 o -13 3 3 235.16 198.99 16.89 o -11 3 3 176.36 216.15 18.91 o -9 3 3 182.71 176.50 15.29 o -7 3 3 121.98 128.20 14.24 o -5 3 3 231.46 230.03 19.54 o -3 3 3 11.06 42.37 11.75 o -1 3 3 149.09 173.31 14.15 o 1 3 3 892.87 901.68 32.17 o 3 3 3 713.77 703.00 32.24 o 5 3 3 347.22 399.92 28.87 o 7 3 3 12.04 21.60 19.14 o 9 3 3 248.53 255.82 22.66 o 11 3 3 450.62 508.98 36.03 o 13 3 3 21.16 -4.79 32.81 o 15 3 3 154.94 184.04 18.08 o 17 3 3 0.92 -10.17 36.60 o 19 3 3 0.77 21.29 39.62 o -16 4 3 5.38 -10.84 39.26 o -14 4 3 65.48 72.90 19.17 o -12 4 3 120.17 124.75 18.85 o -10 4 3 97.97 106.00 17.76 o -8 4 3 54.86 14.89 34.27 o -6 4 3 588.14 586.93 39.07 o -4 4 3 206.65 173.46 17.14 o -2 4 3 25.01 32.88 30.51 o 0 4 3 3.52 5.82 20.76 o 2 4 3 174.25 161.20 16.14 o 4 4 3 185.52 164.91 16.63 o 6 4 3 15.37 14.40 32.01 o 8 4 3 0.35 15.87 32.11 o 10 4 3 72.79 62.61 17.61 o 12 4 3 146.07 163.55 18.72 o 14 4 3 91.05 92.44 19.93 o -11 5 3 0.60 -14.09 41.35 o -9 5 3 9.41 18.20 38.29 o -7 5 3 0.01 -24.34 38.15 o -5 5 3 6.55 1.12 38.47 o -3 5 3 390.73 391.79 30.44 o -1 5 3 180.13 176.73 18.80 o 1 5 3 34.99 -8.07 36.27 o 3 5 3 65.41 22.60 38.36 o 5 5 3 152.66 200.74 20.11 o 7 5 3 10.82 -31.61 37.72 o 9 5 3 5.14 13.36 38.30 o -22 0 4 41.42 -0.33 36.60 o -20 0 4 337.03 284.40 27.21 o -18 0 4 1296.82 1436.65 47.19 o -16 0 4 1966.13 1883.07 49.33 o -14 0 4 1000.84 930.28 34.29 o -12 0 4 1.63 16.87 22.73 o -10 0 4 2024.21 2557.09 44.82 o -8 0 4 432.75 394.81 20.70 o -6 0 4 9988.33 10654.48 127.41 o -4 0 4 287.07 364.88 17.02 o -2 0 4 13564.67 14179.26 162.76 o 0 0 4 3017.27 2971.18 27.64 o 2 0 4 10624.37 10616.65 124.09 o 4 0 4 246.68 202.40 17.49 o 6 0 4 288.98 322.93 19.32 o 8 0 4 1170.08 1436.27 31.70 o 10 0 4 1237.84 1352.20 33.81 o 12 0 4 2330.34 2691.44 51.33 o 14 0 4 4.20 -27.55 27.55 o 16 0 4 415.63 395.69 35.48 o 18 0 4 98.47 85.21 17.32 o 20 0 4 1478.35 1430.90 53.93 o 22 0 4 0.18 -23.64 39.25 o -21 1 4 93.51 70.68 18.87 o -19 1 4 588.97 624.06 39.54 o -17 1 4 689.04 711.02 38.35 o -15 1 4 46.06 68.43 14.37 o -13 1 4 471.58 562.92 29.68 o -11 1 4 150.24 145.81 13.04 o -9 1 4 4112.45 4821.78 68.77 o -7 1 4 3249.36 3329.83 50.31 o -5 1 4 10703.08 10727.52 129.08 o -3 1 4 8301.40 8570.01 103.90 o -1 1 4 7617.30 7447.68 90.85 o 1 1 4 31865.74 32090.47 363.79 o 3 1 4 473.67 499.88 20.53 o 5 1 4 4194.68 4268.24 59.09 o 7 1 4 648.66 660.77 24.38 o 9 1 4 90.95 83.50 10.55 o 11 1 4 64.08 88.18 12.10 o 13 1 4 35.39 -28.42 28.42 o 15 1 4 1514.34 1531.61 46.41 o 17 1 4 0.07 5.90 33.42 o 19 1 4 639.19 605.96 44.23 o 21 1 4 14.54 1.07 38.31 o -20 2 4 53.22 44.89 37.45 o -18 2 4 15.60 -3.13 34.04 o -16 2 4 190.25 183.83 16.53 o -14 2 4 50.89 69.53 14.99 o -12 2 4 175.24 213.34 20.69 o -10 2 4 43.30 72.67 11.98 o -8 2 4 37.68 15.88 21.69 o -6 2 4 5503.68 5557.65 79.03 o -4 2 4 848.28 988.18 28.36 o -2 2 4 577.00 589.56 23.99 o 0 2 4 580.14 582.80 20.86 o 2 2 4 6287.81 5924.23 80.08 o 4 2 4 10.16 37.46 10.36 o 6 2 4 3647.79 3684.44 59.06 o 8 2 4 349.94 363.42 26.52 o 10 2 4 40.94 29.16 12.63 o 12 2 4 703.97 688.22 36.21 o 14 2 4 905.83 1004.51 42.08 o 16 2 4 78.23 88.07 17.02 o 18 2 4 45.06 -24.81 36.77 o 20 2 4 18.23 21.22 37.85 o -19 3 4 1.90 -25.57 39.46 o -17 3 4 11.44 -22.68 37.02 o -15 3 4 50.37 36.82 34.80 o -13 3 4 462.20 534.13 37.77 o -11 3 4 287.12 297.10 24.05 o -9 3 4 68.33 102.40 14.96 o -7 3 4 199.68 243.61 20.08 o -5 3 4 415.06 401.73 29.48 o -3 3 4 673.54 724.48 31.05 o -1 3 4 124.88 137.00 12.37 o 1 3 4 0.11 -16.30 24.13 o 3 3 4 304.58 332.39 28.39 o 5 3 4 605.67 709.31 32.64 o 7 3 4 9.63 -3.07 27.88 o 9 3 4 633.16 686.31 36.72 o 11 3 4 28.29 39.96 31.38 o 13 3 4 755.19 764.08 41.00 o 15 3 4 14.56 18.19 35.19 o 17 3 4 17.90 0.25 37.56 o -16 4 4 0.00 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