#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:16:46 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/05/2210546.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_2210546_Fobs loop_ _publ_author_name Zamarrud 'Ahmad, Viqar Uddin' 'Anjum, Shazia' 'Mohammad, Faryal Wali' 'Qaiser, M.' _publ_section_title ; Desmethylbergenin hemihydrate ; _journal_coeditor_code CI2166 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4626 _journal_page_last o4628 _journal_volume 62 _journal_year 2006 _space_group_IT_number 5 _symmetry_space_group_name_Hall 'C 2y' _symmetry_space_group_name_H-M 'C 1 2 1' _cell_angle_alpha 90.000 _cell_angle_beta 97.545 _cell_angle_gamma 90.000 _cell_length_a 8.2820 _cell_length_b 11.5658 _cell_length_c 13.9587 _exptl_crystal_F_000 676.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file ci2166Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Z4M in C2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 355.86 _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' 'x+1/2, y+1/2, 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 22710.38 23257.30 383.51 o 4 0 0 923.06 960.31 11.96 o 6 0 0 8.96 10.11 2.68 o 8 0 0 939.31 988.64 27.61 o 10 0 0 2.39 1.16 4.13 o 1 1 0 1373.76 1461.81 10.98 o 3 1 0 3944.16 3897.23 26.94 o 5 1 0 669.49 680.22 7.54 o 7 1 0 259.23 262.49 18.92 o 9 1 0 91.70 88.11 7.06 o 2 2 0 1989.79 2112.59 45.11 o 4 2 0 211.05 182.47 2.66 o 6 2 0 459.74 444.94 8.25 o 8 2 0 281.10 271.07 7.78 o 10 2 0 2.26 6.23 2.95 o 1 3 0 487.97 455.26 6.70 o 3 3 0 226.34 274.34 5.06 o 5 3 0 385.19 401.12 13.67 o 7 3 0 116.80 127.77 5.14 o 9 3 0 5.40 10.07 3.15 o 0 4 0 4773.24 4956.53 57.26 o 2 4 0 1907.59 1995.66 23.29 o 4 4 0 1389.76 1387.90 22.58 o 6 4 0 131.45 110.99 5.20 o 8 4 0 144.29 141.50 5.64 o 1 5 0 2179.40 2361.22 33.86 o 3 5 0 837.60 903.65 8.38 o 5 5 0 511.41 473.82 8.62 o 7 5 0 173.81 162.94 6.01 o 9 5 0 57.08 53.87 3.62 o 0 6 0 1579.47 1820.27 26.83 o 2 6 0 1842.58 2005.28 17.18 o 4 6 0 78.49 69.13 4.36 o 6 6 0 3.34 5.73 2.05 o 8 6 0 122.27 130.27 10.61 o 1 7 0 9.68 9.25 1.64 o 3 7 0 376.17 408.34 6.21 o 5 7 0 155.33 151.02 5.35 o 7 7 0 76.43 79.75 5.29 o 0 8 0 1511.11 1588.87 26.73 o 2 8 0 318.78 305.96 6.67 o 4 8 0 218.24 220.70 7.82 o 6 8 0 86.49 81.06 4.78 o 8 8 0 24.04 27.86 3.58 o 1 9 0 60.71 64.59 3.16 o 3 9 0 2582.79 2587.35 31.09 o 5 9 0 1073.79 1078.63 19.50 o 7 9 0 49.46 42.59 5.57 o 2 10 0 44.76 46.50 4.28 o 4 10 0 840.17 796.79 22.65 o 6 10 0 30.26 34.99 5.14 o 1 11 0 168.25 153.88 7.89 o 3 11 0 527.16 501.84 13.71 o 5 11 0 330.35 353.51 11.73 o 0 12 0 221.86 205.17 10.16 o 2 12 0 132.01 127.73 6.40 o 4 12 0 186.79 193.04 17.63 o 1 13 0 143.54 154.55 7.10 o 3 13 0 3.94 10.57 2.89 o 0 14 0 303.85 335.85 14.95 o -10 0 1 24.02 29.48 6.19 o -8 0 1 384.60 403.97 17.35 o -6 0 1 0.45 0.00 2.11 o -4 0 1 644.42 688.57 12.40 o -2 0 1 12684.47 13020.21 355.99 o 2 0 1 105.44 103.19 2.32 o 4 0 1 12.14 10.26 1.31 o 6 0 1 1825.97 1843.39 17.77 o 8 0 1 287.42 284.65 14.95 o 10 0 1 75.27 86.38 10.74 o -9 1 1 108.89 97.68 7.33 o -7 1 1 9.49 8.92 2.03 o -5 1 1 451.71 447.22 5.68 o -3 1 1 570.79 605.50 12.21 o -1 1 1 369.47 346.02 2.96 o 1 1 1 1135.02 1144.04 11.28 o 3 1 1 131.68 125.22 3.39 o 5 1 1 65.46 66.24 2.09 o 7 1 1 770.44 793.70 10.22 o 9 1 1 50.87 54.83 5.96 o -10 2 1 37.23 37.76 5.40 o -8 2 1 486.34 483.06 16.71 o -6 2 1 355.24 327.86 8.21 o -4 2 1 1007.33 1037.15 8.78 o -2 2 1 13049.87 13338.57 83.81 o 0 2 1 2475.30 2486.17 20.85 o 2 2 1 4153.18 4457.33 40.51 o 4 2 1 236.40 221.94 4.33 o 6 2 1 2467.55 2459.07 44.03 o 8 2 1 143.16 132.18 7.41 o -9 3 1 62.40 56.05 6.36 o -7 3 1 248.88 229.75 6.53 o -5 3 1 251.61 254.75 5.82 o -3 3 1 715.43 658.01 9.62 o -1 3 1 1743.30 1778.78 24.38 o 1 3 1 1087.30 1082.10 15.71 o 3 3 1 3073.72 3204.02 25.08 o 5 3 1 1211.84 1221.55 14.18 o 7 3 1 362.95 350.66 10.36 o 9 3 1 4.81 4.29 3.22 o -8 4 1 23.68 22.77 3.17 o -6 4 1 23.02 19.46 2.62 o -4 4 1 138.40 123.46 7.24 o -2 4 1 6753.60 6925.95 49.62 o 0 4 1 2838.34 2906.16 35.85 o 2 4 1 1059.27 1048.25 8.47 o 4 4 1 69.12 58.13 3.05 o 6 4 1 329.33 324.01 21.64 o 8 4 1 69.50 68.81 3.82 o -9 5 1 47.86 48.21 5.70 o -7 5 1 447.92 425.39 9.32 o -5 5 1 238.43 217.68 5.79 o -3 5 1 531.80 558.99 9.97 o -1 5 1 597.72 662.77 22.74 o 1 5 1 6983.79 7929.17 52.57 o 3 5 1 677.96 707.11 16.12 o 5 5 1 256.37 238.04 6.20 o 7 5 1 42.67 37.03 3.57 o 9 5 1 56.76 62.40 4.05 o -8 6 1 11.47 6.20 2.42 o -6 6 1 102.33 89.26 4.45 o -4 6 1 427.54 421.84 7.81 o -2 6 1 324.42 325.12 4.60 o 0 6 1 1884.08 2161.77 30.41 o 2 6 1 558.02 582.46 7.33 o 4 6 1 29.30 30.75 2.74 o 6 6 1 7.89 9.67 3.76 o 8 6 1 140.64 139.85 5.97 o -7 7 1 64.86 65.83 4.88 o -5 7 1 292.40 297.98 7.32 o -3 7 1 280.19 265.28 4.21 o -1 7 1 27.64 30.62 2.47 o 1 7 1 259.82 260.42 5.09 o 3 7 1 265.05 282.62 5.01 o 5 7 1 22.65 28.28 3.04 o 7 7 1 144.00 155.08 6.13 o -8 8 1 3.62 0.41 2.90 o -6 8 1 128.75 126.64 5.43 o -4 8 1 528.03 487.59 11.51 o -2 8 1 19.76 19.78 1.93 o 0 8 1 463.11 483.82 14.38 o 2 8 1 239.83 236.92 5.12 o 4 8 1 490.38 516.02 24.25 o 6 8 1 53.06 51.37 3.97 o 8 8 1 150.87 154.30 6.10 o -7 9 1 14.77 13.53 5.84 o -5 9 1 470.35 454.02 12.23 o -3 9 1 1339.95 1255.72 19.60 o -1 9 1 247.64 229.32 7.23 o 1 9 1 3552.09 3536.82 72.43 o 3 9 1 2242.75 2358.76 68.96 o 5 9 1 75.77 85.02 9.37 o 7 9 1 9.70 19.92 2.86 o -6 10 1 461.25 486.62 13.90 o -4 10 1 39.61 46.88 5.99 o -2 10 1 531.62 519.63 7.75 o 0 10 1 216.87 198.61 6.51 o 2 10 1 419.30 421.47 18.13 o 4 10 1 341.79 305.00 9.92 o 6 10 1 13.02 10.03 10.03 o -5 11 1 139.42 150.12 8.01 o -3 11 1 169.29 185.07 7.85 o -1 11 1 17.38 13.24 2.19 o 1 11 1 724.05 687.04 23.26 o 3 11 1 1119.78 1069.70 37.08 o 5 11 1 157.80 144.70 7.71 o -4 12 1 4.93 4.88 2.51 o -2 12 1 11.83 12.72 3.88 o 0 12 1 173.93 157.89 10.94 o 2 12 1 71.83 83.76 5.80 o 4 12 1 91.81 99.12 6.79 o -3 13 1 39.63 45.62 5.27 o -1 13 1 3.67 13.27 5.33 o 1 13 1 41.30 50.71 4.95 o 3 13 1 32.68 43.98 6.48 o 0 14 1 240.92 257.37 33.16 o -10 0 2 190.35 212.10 13.96 o -8 0 2 5.27 6.69 4.38 o -6 0 2 0.31 -0.20 1.23 o -4 0 2 736.07 803.54 10.87 o -2 0 2 126639.44 111048.06 1221.10 o 0 0 2 6462.13 6319.12 62.00 o 2 0 2 330.95 304.70 4.21 o 4 0 2 4433.89 4673.92 34.28 o 6 0 2 359.57 354.54 6.72 o 8 0 2 139.65 140.65 10.74 o -9 1 2 129.17 126.92 9.87 o -7 1 2 3.58 4.29 3.27 o -5 1 2 172.51 157.99 5.31 o -3 1 2 4916.91 5269.05 34.00 o -1 1 2 5757.38 6020.64 42.30 o 1 1 2 233.58 219.63 2.25 o 3 1 2 565.45 561.13 4.72 o 5 1 2 1873.10 2022.66 13.25 o 7 1 2 192.92 183.92 4.90 o 9 1 2 86.31 95.06 8.84 o -10 2 2 179.94 196.65 9.51 o -8 2 2 395.41 386.93 8.76 o -6 2 2 32.29 31.32 3.05 o -4 2 2 706.42 740.33 7.17 o -2 2 2 1025.92 995.64 7.42 o 0 2 2 3196.27 3157.31 19.77 o 2 2 2 134.79 123.55 2.25 o 4 2 2 470.04 460.82 4.47 o 6 2 2 186.08 190.11 4.84 o 8 2 2 9.50 6.59 2.85 o -9 3 2 61.88 63.24 6.25 o -7 3 2 159.89 165.29 7.31 o -5 3 2 104.66 102.46 4.27 o -3 3 2 36.99 31.08 2.31 o -1 3 2 538.75 489.16 4.63 o 1 3 2 2844.85 3024.13 19.16 o 3 3 2 473.71 527.66 5.36 o 5 3 2 318.68 308.82 5.89 o 7 3 2 57.68 55.95 3.33 o 9 3 2 58.28 63.37 6.30 o -8 4 2 34.53 45.02 3.91 o -6 4 2 471.34 408.25 9.89 o -4 4 2 81.93 84.15 3.33 o -2 4 2 3323.44 3250.94 47.08 o 0 4 2 2169.26 2156.24 27.72 o 2 4 2 2797.02 2941.22 36.83 o 4 4 2 381.56 389.00 8.98 o 6 4 2 244.87 220.83 6.32 o 8 4 2 19.99 18.48 2.46 o -9 5 2 33.64 36.32 3.85 o -7 5 2 49.92 46.52 3.98 o -5 5 2 562.58 547.90 9.99 o -3 5 2 19.37 22.70 1.31 o -1 5 2 3106.89 3315.15 26.92 o 1 5 2 107.43 114.79 2.91 o 3 5 2 686.13 716.04 8.16 o 5 5 2 219.16 202.89 5.85 o 7 5 2 82.28 79.09 4.02 o 9 5 2 24.22 29.71 3.04 o -8 6 2 46.41 47.61 4.15 o -6 6 2 145.88 131.07 5.00 o -4 6 2 2912.72 2877.34 34.25 o -2 6 2 1714.58 1885.26 14.55 o 0 6 2 4069.45 4539.78 60.03 o 2 6 2 74.27 64.27 2.44 o 4 6 2 216.47 218.97 5.84 o 6 6 2 65.33 63.78 4.39 o 8 6 2 14.93 18.05 2.44 o -7 7 2 204.38 191.56 6.59 o -5 7 2 41.66 38.45 3.23 o -3 7 2 518.56 495.58 6.18 o -1 7 2 565.50 602.52 13.86 o 1 7 2 428.94 467.41 9.93 o 3 7 2 329.14 326.97 5.38 o 5 7 2 64.91 61.51 3.99 o 7 7 2 1249.31 1225.64 28.09 o -8 8 2 1.50 2.13 2.06 o -6 8 2 82.81 93.19 4.84 o -4 8 2 299.33 275.89 8.73 o -2 8 2 325.30 324.42 5.45 o 0 8 2 852.37 794.56 29.14 o 2 8 2 106.67 97.05 5.88 o 4 8 2 5.59 8.76 2.82 o 6 8 2 12.86 9.63 2.97 o 8 8 2 350.20 345.10 8.87 o -7 9 2 568.48 559.56 18.92 o -5 9 2 1538.96 1514.02 62.61 o -3 9 2 58.10 52.19 4.51 o -1 9 2 929.99 894.26 11.64 o 1 9 2 2821.98 3031.93 32.55 o 3 9 2 598.78 566.83 29.95 o 5 9 2 45.21 46.80 4.82 o 7 9 2 167.28 172.00 5.92 o -6 10 2 228.20 244.88 12.72 o -4 10 2 79.26 79.11 5.77 o -2 10 2 184.80 188.21 6.74 o 0 10 2 53.77 46.59 4.01 o 2 10 2 1466.61 1312.49 20.22 o 4 10 2 116.54 109.09 12.10 o 6 10 2 90.89 90.79 5.50 o -5 11 2 332.75 315.50 11.13 o -3 11 2 2.81 -0.28 2.08 o -1 11 2 263.22 262.52 6.73 o 1 11 2 26.83 18.86 2.44 o 3 11 2 68.09 64.16 5.34 o 5 11 2 50.67 48.37 5.35 o -4 12 2 112.19 121.82 7.23 o -2 12 2 79.44 69.98 5.53 o 0 12 2 53.18 53.31 3.14 o 2 12 2 191.84 196.78 28.78 o 4 12 2 171.30 168.71 10.45 o -3 13 2 16.16 21.41 3.88 o -1 13 2 18.90 26.64 4.54 o 1 13 2 59.84 61.53 5.46 o 3 13 2 159.73 172.83 14.08 o 0 14 2 89.69 123.86 10.78 o -10 0 3 33.67 44.02 7.76 o -8 0 3 1.34 6.28 4.54 o -6 0 3 414.22 452.00 9.19 o -4 0 3 12643.09 13617.18 108.08 o -2 0 3 22065.32 22039.42 210.82 o 0 0 3 5.73 -1.18 1.36 o 2 0 3 456.53 425.89 5.58 o 4 0 3 4324.64 4425.31 33.12 o 6 0 3 874.68 887.22 11.38 o 8 0 3 40.28 39.23 7.10 o -9 1 3 18.78 19.06 5.82 o -7 1 3 111.13 111.52 4.46 o -5 1 3 752.86 696.50 10.06 o -3 1 3 481.97 491.08 5.38 o -1 1 3 943.32 925.08 9.80 o 1 1 3 1022.55 907.73 5.91 o 3 1 3 134.10 139.49 2.56 o 5 1 3 1861.23 2067.28 14.67 o 7 1 3 174.90 185.73 7.02 o 9 1 3 60.29 62.43 6.42 o -10 2 3 26.67 45.22 6.85 o -8 2 3 36.73 34.55 3.41 o -6 2 3 154.43 152.44 3.63 o -4 2 3 3280.69 3500.12 22.94 o -2 2 3 728.77 763.20 5.92 o 0 2 3 3442.35 3460.48 24.72 o 2 2 3 1666.03 1766.02 11.41 o 4 2 3 5266.22 5647.39 42.30 o 6 2 3 387.07 375.45 9.34 o 8 2 3 190.65 192.58 11.36 o -9 3 3 97.32 93.58 7.06 o -7 3 3 38.19 34.52 3.29 o -5 3 3 134.74 132.81 5.00 o -3 3 3 198.68 202.92 3.43 o -1 3 3 251.96 217.23 3.89 o 1 3 3 6805.75 6972.86 63.74 o 3 3 3 500.06 478.70 5.26 o 5 3 3 247.44 250.76 4.00 o 7 3 3 22.48 23.39 2.55 o 9 3 3 62.62 78.79 6.94 o -8 4 3 70.65 61.46 4.27 o -6 4 3 113.37 101.74 6.42 o -4 4 3 1535.71 1467.22 21.80 o -2 4 3 1603.10 1643.34 13.33 o 0 4 3 294.33 254.92 4.47 o 2 4 3 1861.50 2003.25 13.26 o 4 4 3 693.20 709.37 6.68 o 6 4 3 71.99 60.68 3.39 o 8 4 3 40.83 42.96 3.38 o -9 5 3 129.48 124.47 5.85 o -7 5 3 186.25 178.06 6.15 o -5 5 3 262.77 277.14 6.50 o -3 5 3 983.59 1051.69 8.57 o -1 5 3 5829.71 6556.40 45.44 o 1 5 3 1026.73 1101.02 9.65 o 3 5 3 852.29 818.31 7.46 o 5 5 3 232.99 225.37 8.56 o 7 5 3 154.14 152.78 5.20 o 9 5 3 7.36 9.86 1.97 o -8 6 3 71.24 65.64 4.57 o -6 6 3 123.17 107.63 5.73 o -4 6 3 14.39 14.05 1.55 o -2 6 3 2901.73 3132.02 21.90 o 0 6 3 628.16 672.35 10.78 o 2 6 3 225.71 239.09 4.20 o 4 6 3 257.13 254.55 5.84 o 6 6 3 560.84 535.16 9.26 o 8 6 3 44.76 46.65 3.66 o -7 7 3 274.95 266.07 8.78 o -5 7 3 410.31 424.96 8.62 o -3 7 3 18.87 18.29 1.65 o -1 7 3 717.51 756.77 9.65 o 1 7 3 709.07 729.98 8.26 o 3 7 3 159.16 147.80 3.43 o 5 7 3 875.30 906.89 12.11 o 7 7 3 64.62 72.63 4.30 o -8 8 3 171.73 174.59 6.74 o -6 8 3 418.69 408.76 9.31 o -4 8 3 55.62 51.94 4.56 o -2 8 3 737.79 773.68 9.53 o 0 8 3 101.90 100.21 3.68 o 2 8 3 943.13 927.84 10.18 o 4 8 3 121.98 117.17 5.17 o 6 8 3 218.45 216.53 6.30 o -7 9 3 34.49 35.09 4.95 o -5 9 3 250.56 233.30 8.86 o -3 9 3 142.43 153.56 9.99 o -1 9 3 3355.02 3422.95 29.12 o 1 9 3 4086.84 4074.51 47.74 o 3 9 3 330.66 323.70 8.06 o 5 9 3 201.99 192.01 6.81 o 7 9 3 225.99 238.20 8.27 o -6 10 3 12.82 10.86 3.33 o -4 10 3 27.31 32.70 4.24 o -2 10 3 437.24 427.25 7.33 o 0 10 3 385.92 393.16 7.08 o 2 10 3 431.69 376.44 9.12 o 4 10 3 24.91 26.17 3.22 o 6 10 3 6.34 8.13 2.25 o -5 11 3 125.24 158.57 12.31 o -3 11 3 20.63 28.70 4.06 o -1 11 3 182.69 185.13 7.17 o 1 11 3 1166.79 1079.35 19.80 o 3 11 3 191.38 187.68 9.94 o 5 11 3 7.47 14.46 3.23 o -4 12 3 0.07 -3.77 1.88 o -2 12 3 85.36 80.50 9.91 o 0 12 3 60.96 61.32 4.00 o 2 12 3 73.59 72.40 5.94 o 4 12 3 59.54 62.28 6.10 o -3 13 3 18.11 25.79 4.09 o -1 13 3 44.57 45.91 4.69 o 1 13 3 83.27 104.87 6.91 o 3 13 3 81.63 77.84 12.22 o 0 14 3 85.42 114.88 10.74 o -10 0 4 2.42 1.98 4.46 o -8 0 4 0.02 -1.65 4.13 o -6 0 4 7.82 6.19 2.19 o -4 0 4 12592.26 13458.06 107.31 o -2 0 4 4.52 6.04 1.56 o 0 0 4 678.05 635.29 12.99 o 2 0 4 9841.44 10733.59 71.36 o 4 0 4 20.73 22.61 2.10 o 6 0 4 857.43 844.16 11.32 o 8 0 4 108.62 115.38 10.49 o -9 1 4 7.28 9.06 3.30 o -7 1 4 18.96 20.30 2.63 o -5 1 4 1265.04 1336.69 11.88 o -3 1 4 784.43 839.56 15.65 o -1 1 4 720.69 692.50 14.37 o 1 1 4 500.88 453.10 4.00 o 3 1 4 5547.01 6122.35 31.22 o 5 1 4 530.42 562.72 6.00 o 7 1 4 175.11 177.19 5.12 o 9 1 4 60.93 75.43 6.77 o -10 2 4 69.38 80.55 7.04 o -8 2 4 47.85 49.57 4.19 o -6 2 4 412.78 416.25 6.26 o -4 2 4 736.56 731.14 7.64 o -2 2 4 266.34 251.97 4.01 o 0 2 4 2148.84 2162.45 35.68 o 2 2 4 2282.18 2270.99 14.25 o 4 2 4 731.93 768.76 6.72 o 6 2 4 176.76 178.35 5.10 o 8 2 4 622.66 623.46 29.00 o -9 3 4 65.96 59.82 6.02 o -7 3 4 121.64 119.58 4.99 o -5 3 4 355.75 325.14 10.26 o -3 3 4 327.29 329.91 4.56 o -1 3 4 1577.87 1542.64 25.18 o 1 3 4 1087.95 1096.36 10.45 o 3 3 4 2606.45 2607.08 16.72 o 5 3 4 725.08 715.63 14.65 o 7 3 4 59.73 58.25 3.54 o 9 3 4 12.85 18.24 4.25 o -8 4 4 124.46 118.31 5.36 o -6 4 4 184.44 173.03 7.01 o -4 4 4 881.10 896.80 8.85 o -2 4 4 113.67 114.96 2.59 o 0 4 4 4809.63 5034.55 30.76 o 2 4 4 3829.18 4180.34 26.95 o 4 4 4 457.95 409.99 7.29 o 6 4 4 116.72 113.85 4.26 o 8 4 4 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