#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:41:35 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181276 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/54/2235443.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_2235443_Fobs loop_ _publ_author_name 'Diesen, Veronica' 'Lousada, Cl\'audio' 'Fischer, Andreas' _publ_section_title ; A hydrogen sulfate salt of chlordiazepoxide ; _journal_coeditor_code HB6784 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2091 _journal_page_last o2092 _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 99.657 _cell_angle_gamma 90.000 _cell_length_a 13.9899 _cell_length_b 8.7579 _cell_length_c 13.9084 _exptl_crystal_F_000 824.00 _reflns_d_resolution_high 0.7691 _cod_data_source_file hb6784Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ?' _shelx_refln_list_code 4 _shelx_f_calc_maximum 280.48 _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 6241.66 5945.29 63.80 o 5 0 0 6434.03 6493.45 79.45 o 6 0 0 5495.21 5740.46 71.20 o 7 0 0 1442.40 1392.47 22.91 o 8 0 0 2117.17 2050.13 31.39 o 9 0 0 1799.31 1823.11 30.08 o 10 0 0 104.93 105.97 9.80 o 11 0 0 387.85 368.85 15.29 o 12 0 0 328.13 315.96 16.03 o 13 0 0 1024.80 1025.63 36.20 o 14 0 0 83.57 79.08 20.55 o 15 0 0 36.07 41.53 21.34 o 16 0 0 38.21 53.50 51.97 o 17 0 0 730.17 701.74 66.92 o 3 1 0 464.26 532.96 9.62 o 4 1 0 83.61 68.65 3.09 o 5 1 0 1076.69 1105.17 10.17 o 6 1 0 499.64 604.67 7.02 o 7 1 0 4856.88 4881.93 37.42 o 8 1 0 920.99 928.03 10.20 o 9 1 0 669.86 701.50 10.07 o 10 1 0 1677.72 1754.83 17.66 o 11 1 0 402.35 419.58 15.63 o 12 1 0 81.33 110.06 13.13 o 13 1 0 52.59 58.76 14.89 o 14 1 0 105.98 72.07 12.94 o 15 1 0 340.96 375.39 24.48 o 16 1 0 286.23 274.68 39.24 o 17 1 0 236.77 204.78 50.45 o 0 2 0 4552.35 3104.48 82.08 o 1 2 0 6906.77 6608.12 195.55 o 2 2 0 14.64 20.25 7.71 o 3 2 0 1290.14 1117.04 11.33 o 4 2 0 6738.59 7178.94 56.73 o 5 2 0 22.08 41.23 5.00 o 6 2 0 178.16 207.24 3.43 o 7 2 0 384.49 292.13 5.78 o 8 2 0 79.61 96.54 7.82 o 9 2 0 915.71 998.69 12.18 o 10 2 0 7.91 19.21 6.87 o 11 2 0 571.13 562.05 10.22 o 12 2 0 114.93 129.08 8.71 o 13 2 0 18.35 10.13 11.87 o 14 2 0 357.21 359.22 16.31 o 15 2 0 114.89 136.92 22.86 o 16 2 0 90.59 89.17 41.19 o 17 2 0 396.38 381.54 53.39 o 1 3 0 109.17 96.02 7.41 o 2 3 0 633.02 623.58 10.92 o 3 3 0 7.69 -2.90 4.08 o 4 3 0 487.34 525.26 7.73 o 5 3 0 1013.71 984.91 11.53 o 6 3 0 194.29 160.04 4.29 o 7 3 0 1280.95 1334.22 12.70 o 8 3 0 31.12 66.20 7.88 o 9 3 0 92.08 103.41 8.43 o 10 3 0 218.39 208.26 8.03 o 11 3 0 101.47 107.98 8.91 o 12 3 0 10.10 9.77 9.38 o 13 3 0 145.86 172.77 11.62 o 14 3 0 71.56 101.81 14.02 o 15 3 0 163.80 211.24 14.23 o 16 3 0 59.39 47.19 36.37 o 17 3 0 52.81 121.25 52.60 o 0 4 0 4210.97 4609.25 62.93 o 1 4 0 162.13 157.10 7.18 o 2 4 0 3133.51 3351.63 34.03 o 3 4 0 2934.63 2931.56 35.53 o 4 4 0 216.90 225.98 7.24 o 5 4 0 2526.70 2637.25 25.81 o 6 4 0 808.72 785.09 11.01 o 7 4 0 1932.02 1921.62 19.03 o 8 4 0 701.28 730.88 10.14 o 9 4 0 167.90 169.82 6.57 o 10 4 0 2044.52 2031.49 20.76 o 11 4 0 61.46 44.75 8.61 o 12 4 0 185.37 186.59 20.05 o 13 4 0 380.00 355.45 17.69 o 14 4 0 410.16 455.49 19.53 o 15 4 0 29.29 3.10 22.16 o 16 4 0 177.75 159.14 42.77 o 1 5 0 3298.04 3623.45 37.63 o 2 5 0 29.51 22.56 9.08 o 3 5 0 181.61 139.54 8.26 o 4 5 0 215.48 199.90 8.82 o 5 5 0 1726.30 1758.21 20.10 o 6 5 0 3007.15 3030.77 30.32 o 7 5 0 119.74 97.94 7.12 o 8 5 0 78.29 101.55 6.86 o 9 5 0 8.30 0.36 7.62 o 10 5 0 20.08 20.16 7.11 o 11 5 0 677.17 666.89 11.74 o 12 5 0 261.99 307.03 18.77 o 13 5 0 168.25 143.20 26.05 o 14 5 0 278.42 297.20 35.26 o 15 5 0 25.09 28.66 30.42 o 16 5 0 166.43 158.80 37.75 o 0 6 0 2659.48 2657.24 44.04 o 1 6 0 15.52 37.29 8.77 o 2 6 0 263.75 269.18 11.67 o 3 6 0 1.81 10.82 8.80 o 4 6 0 1086.85 1075.91 17.47 o 5 6 0 18.52 8.66 8.90 o 6 6 0 41.65 33.97 8.19 o 7 6 0 1276.42 1265.32 17.81 o 8 6 0 3102.99 3106.54 33.99 o 9 6 0 1050.08 1005.87 15.09 o 10 6 0 93.42 90.63 9.07 o 11 6 0 0.27 37.74 11.85 o 12 6 0 22.67 57.97 18.39 o 13 6 0 919.21 972.06 46.01 o 14 6 0 41.84 69.19 36.65 o 15 6 0 31.48 41.61 42.46 o 1 7 0 519.60 512.49 14.86 o 2 7 0 518.25 519.70 15.36 o 3 7 0 0.21 1.97 11.90 o 4 7 0 0.11 2.69 14.04 o 5 7 0 586.62 579.36 15.47 o 6 7 0 750.52 742.06 14.95 o 7 7 0 863.90 888.33 16.44 o 8 7 0 230.68 233.98 12.17 o 9 7 0 127.30 117.11 12.09 o 10 7 0 81.28 98.21 12.79 o 11 7 0 96.96 54.82 24.11 o 12 7 0 28.18 31.90 27.47 o 13 7 0 133.08 195.64 45.69 o 14 7 0 555.45 466.81 51.56 o 0 8 0 289.15 298.73 21.06 o 1 8 0 0.03 2.67 19.29 o 2 8 0 134.69 102.10 14.67 o 3 8 0 44.94 23.83 14.17 o 4 8 0 3652.26 3602.41 43.26 o 5 8 0 0.06 -4.39 14.68 o 6 8 0 322.42 312.88 16.94 o 7 8 0 1.58 1.59 17.19 o 8 8 0 942.26 980.36 25.54 o 9 8 0 150.33 138.62 17.92 o 10 8 0 99.41 110.76 27.34 o 11 8 0 71.79 -26.49 43.39 o 12 8 0 3.99 67.51 50.76 o 1 9 0 269.40 257.40 34.72 o 2 9 0 286.99 353.32 24.88 o 3 9 0 426.20 480.99 22.63 o 4 9 0 22.45 22.17 23.06 o 5 9 0 696.46 648.94 20.61 o 6 9 0 155.70 174.41 33.89 o 7 9 0 405.97 394.31 27.85 o 8 9 0 151.92 166.74 27.31 o 9 9 0 250.33 218.40 31.83 o 10 9 0 11.50 82.54 58.31 o 0 10 0 83.81 79.40 39.66 o 1 10 0 161.86 210.71 26.53 o 2 10 0 12.40 12.71 20.84 o 3 10 0 629.50 538.23 41.04 o 4 10 0 0.72 6.58 38.67 o 5 10 0 342.65 330.26 35.57 o 6 10 0 22.32 39.28 28.41 o 7 10 0 451.69 465.78 38.66 o 8 10 0 13.55 10.45 48.03 o 1 11 0 22.46 15.40 52.07 o 2 11 0 119.01 139.37 58.37 o 3 11 0 68.78 68.81 59.58 o 4 11 0 73.69 38.55 67.27 o -17 1 1 79.11 187.13 64.08 o -16 1 1 202.50 198.43 33.80 o -15 1 1 54.02 61.28 21.93 o -14 1 1 857.67 889.06 23.88 o -13 1 1 5.60 24.75 10.27 o -12 1 1 1225.01 1201.90 19.51 o -11 1 1 373.67 380.43 11.45 o -10 1 1 790.63 765.24 9.72 o -9 1 1 2588.63 2637.84 23.78 o -8 1 1 1099.95 1162.61 11.91 o -7 1 1 1636.96 1489.13 13.23 o -6 1 1 3209.60 3381.61 27.36 o -5 1 1 663.44 650.81 7.03 o -4 1 1 373.07 337.91 4.90 o -3 1 1 8145.13 8133.24 86.24 o 3 1 1 6712.97 6666.21 54.64 o 4 1 1 4430.36 4603.54 38.85 o 5 1 1 451.79 390.15 4.59 o 6 1 1 2392.14 2217.42 19.51 o 7 1 1 4607.41 4962.71 38.14 o 8 1 1 544.29 546.08 8.59 o 9 1 1 1066.06 1123.38 14.10 o 10 1 1 2564.41 2496.97 25.71 o 11 1 1 640.41 620.82 9.47 o 12 1 1 427.63 383.43 13.99 o 13 1 1 14.79 19.37 9.55 o 14 1 1 92.49 91.48 13.37 o 15 1 1 9.71 1.24 21.66 o 16 1 1 7.34 -1.99 36.42 o 17 1 1 27.44 -42.91 53.08 o -17 2 1 41.72 67.63 38.38 o -16 2 1 77.78 75.19 32.28 o -15 2 1 99.98 55.35 46.43 o -14 2 1 194.98 172.52 22.79 o -13 2 1 1.57 7.56 8.86 o -12 2 1 203.14 214.62 12.22 o -11 2 1 1751.48 1759.13 19.63 o -10 2 1 940.86 947.04 12.05 o -9 2 1 418.55 369.73 7.52 o -8 2 1 164.86 152.51 5.20 o -7 2 1 1268.53 1210.28 12.82 o -6 2 1 1701.02 1731.80 14.57 o -5 2 1 8363.57 8577.72 64.00 o -4 2 1 495.16 525.51 6.11 o -3 2 1 1742.91 1639.15 16.60 o -2 2 1 12826.88 12374.27 113.39 o -1 2 1 18815.09 17858.74 527.61 o 0 2 1 1113.74 954.18 39.96 o 1 2 1 2172.12 2354.61 25.08 o 2 2 1 1140.53 1075.67 13.00 o 3 2 1 5556.78 5400.47 67.34 o 4 2 1 5124.34 4895.58 44.16 o 5 2 1 2157.18 2120.97 19.88 o 6 2 1 341.71 377.84 6.05 o 7 2 1 1573.01 1601.12 13.95 o 8 2 1 1460.37 1515.64 17.02 o 9 2 1 1383.71 1367.74 16.47 o 10 2 1 92.64 95.26 6.88 o 11 2 1 411.38 387.91 9.26 o 12 2 1 696.26 695.86 15.88 o 13 2 1 1.06 -3.99 7.41 o 14 2 1 49.02 44.60 21.99 o 15 2 1 117.52 130.23 35.34 o 16 2 1 67.20 47.86 37.72 o 17 2 1 190.11 166.03 52.38 o -17 3 1 935.95 1024.54 53.38 o -16 3 1 5.66 36.75 30.66 o -15 3 1 134.72 174.50 17.93 o -14 3 1 0.69 -0.59 10.63 o -13 3 1 508.19 502.88 12.54 o -12 3 1 16.08 17.75 7.31 o -11 3 1 525.94 546.70 10.61 o -10 3 1 915.32 958.11 13.40 o -9 3 1 1210.91 1161.01 13.77 o -8 3 1 6182.69 6106.78 43.63 o -7 3 1 370.69 377.58 6.87 o -6 3 1 404.34 345.30 6.19 o -5 3 1 2201.80 2312.47 20.96 o -4 3 1 605.08 503.34 7.60 o -3 3 1 195.81 170.94 4.92 o -2 3 1 1504.55 1457.02 16.33 o -1 3 1 2681.05 2589.53 26.24 o 0 3 1 8502.18 8385.80 107.12 o 1 3 1 44.13 83.04 5.73 o 2 3 1 1344.89 1502.65 16.93 o 3 3 1 166.59 176.19 5.64 o 4 3 1 2583.00 2384.56 28.99 o 5 3 1 5567.85 5767.25 52.90 o 6 3 1 720.63 776.34 10.01 o 7 3 1 759.14 751.76 10.40 o 8 3 1 1329.69 1361.30 15.30 o 9 3 1 2056.41 2002.14 19.58 o 10 3 1 399.09 393.64 12.10 o 11 3 1 1424.54 1417.24 21.33 o 12 3 1 42.24 42.22 10.20 o 13 3 1 2226.57 2266.61 29.63 o 14 3 1 2.63 4.89 15.93 o 15 3 1 31.60 54.29 14.40 o 16 3 1 129.57 118.42 61.73 o -16 4 1 54.86 72.32 44.57 o -15 4 1 68.55 63.64 24.71 o -14 4 1 98.34 122.03 31.38 o -13 4 1 119.89 126.64 11.07 o -12 4 1 228.83 229.65 11.11 o -11 4 1 77.04 88.80 8.59 o -10 4 1 815.15 793.98 11.28 o -9 4 1 276.51 262.96 7.16 o -8 4 1 7.47 12.57 7.03 o -7 4 1 53.32 65.09 6.15 o -6 4 1 179.23 182.03 6.15 o -5 4 1 842.55 874.44 11.82 o -4 4 1 882.18 878.08 11.88 o -3 4 1 45.06 34.42 5.59 o -2 4 1 6.07 13.47 4.99 o -1 4 1 302.91 265.19 9.10 o 0 4 1 1653.04 1862.91 28.29 o 1 4 1 10.84 3.42 6.46 o 2 4 1 912.23 855.27 12.95 o 3 4 1 67.50 67.33 6.98 o 4 4 1 24.60 21.15 6.18 o 5 4 1 482.01 557.75 10.77 o 6 4 1 4.43 3.15 6.00 o 7 4 1 226.90 214.38 6.22 o 8 4 1 586.05 570.36 9.13 o 9 4 1 274.39 277.30 8.06 o 10 4 1 199.36 200.76 7.90 o 11 4 1 614.44 602.59 16.20 o 12 4 1 2.76 -2.93 14.25 o 13 4 1 55.47 25.41 18.39 o 14 4 1 1.82 36.24 16.93 o 15 4 1 20.19 -11.95 25.11 o 16 4 1 120.61 174.48 63.67 o -16 5 1 10.09 23.64 29.13 o -15 5 1 107.89 117.79 30.79 o -14 5 1 321.59 266.40 54.22 o -13 5 1 121.60 128.46 16.75 o -12 5 1 18.82 16.91 11.52 o -11 5 1 207.28 223.41 19.98 o -10 5 1 595.81 585.47 13.89 o -9 5 1 510.78 505.69 11.75 o -8 5 1 1029.62 993.95 13.59 o -7 5 1 95.31 87.23 10.54 o -6 5 1 195.18 179.44 8.05 o -5 5 1 51.49 55.93 8.59 o -4 5 1 2482.07 2392.40 27.37 o -3 5 1 1458.24 1466.16 19.45 o -2 5 1 2170.96 2249.14 26.09 o -1 5 1 290.63 285.68 10.27 o 0 5 1 1250.34 1221.70 17.03 o 1 5 1 113.89 120.17 10.34 o 2 5 1 879.64 929.09 14.82 o 3 5 1 522.97 451.61 10.48 o 4 5 1 55.06 78.94 8.31 o 5 5 1 250.96 248.46 9.32 o 6 5 1 877.71 870.77 13.62 o 7 5 1 831.15 803.18 13.09 o 8 5 1 398.24 391.79 8.72 o 9 5 1 1438.64 1434.52 16.96 o 10 5 1 716.04 699.39 13.92 o 11 5 1 572.11 541.32 12.72 o 12 5 1 19.27 7.62 18.01 o 13 5 1 322.50 358.18 32.15 o 14 5 1 42.63 19.10 30.60 o 15 5 1 84.29 101.19 44.19 o -15 6 1 81.04 48.58 53.91 o -14 6 1 601.24 658.84 37.70 o -13 6 1 0.75 -9.00 52.87 o -12 6 1 57.62 62.31 12.64 o -11 6 1 11.92 16.35 11.87 o -10 6 1 38.83 22.83 8.49 o -9 6 1 459.09 429.66 11.49 o -8 6 1 763.16 724.21 13.61 o -7 6 1 1027.57 1054.28 16.49 o -6 6 1 197.73 217.15 14.22 o -5 6 1 45.90 48.05 9.45 o -4 6 1 8.05 -2.50 9.33 o -3 6 1 7.18 17.91 9.16 o -2 6 1 37.65 31.07 8.95 o -1 6 1 791.98 851.54 14.99 o 0 6 1 142.27 155.94 10.34 o 1 6 1 928.65 1015.19 17.81 o 2 6 1 970.77 977.73 16.48 o 3 6 1 1858.14 1974.72 24.56 o 4 6 1 57.06 57.15 10.46 o 5 6 1 47.03 47.31 9.91 o 6 6 1 1065.41 1027.47 17.31 o 7 6 1 524.48 471.69 11.58 o 8 6 1 108.81 122.22 8.54 o 9 6 1 37.49 39.93 10.79 o 10 6 1 62.52 58.07 14.89 o 11 6 1 452.22 442.67 16.88 o 12 6 1 144.64 145.35 31.69 o 13 6 1 108.73 124.04 32.62 o 14 6 1 15.56 4.09 41.71 o 15 6 1 105.88 139.52 58.41 o -14 7 1 434.65 502.88 116.40 o -13 7 1 40.77 4.50 39.71 o -12 7 1 310.57 277.02 25.36 o -11 7 1 337.48 346.31 22.08 o -10 7 1 1841.66 1749.59 28.93 o -9 7 1 70.21 65.12 11.52 o -8 7 1 88.24 98.63 11.65 o -7 7 1 652.42 671.88 15.84 o -6 7 1 2.13 -7.45 11.60 o -5 7 1 4035.53 4026.51 43.23 o -4 7 1 1776.40 1743.43 25.29 o -3 7 1 558.55 569.39 15.93 o -2 7 1 1.58 -2.38 10.54 o -1 7 1 1576.77 1640.68 24.29 o 0 7 1 288.49 289.27 13.84 o 1 7 1 959.98 895.42 18.03 o 2 7 1 2319.87 2246.40 29.72 o 3 7 1 251.83 275.50 14.58 o 4 7 1 174.18 180.76 11.63 o 5 7 1 14.96 30.74 12.65 o 6 7 1 896.06 911.22 18.26 o 7 7 1 99.31 98.86 11.44 o 8 7 1 183.15 190.45 13.61 o 9 7 1 34.54 15.48 13.29 o 10 7 1 506.50 521.17 16.22 o 11 7 1 106.48 26.53 27.64 o 12 7 1 47.15 79.10 37.96 o 13 7 1 72.29 30.27 53.36 o -12 8 1 215.46 236.16 43.95 o -11 8 1 28.73 22.86 38.86 o -10 8 1 59.44 39.55 18.59 o -9 8 1 741.72 764.13 26.86 o -8 8 1 235.58 245.10 15.87 o -7 8 1 51.21 29.21 21.83 o -6 8 1 58.02 41.49 17.59 o -5 8 1 311.53 269.48 15.49 o -4 8 1 912.28 940.88 24.13 o -3 8 1 833.48 885.98 21.05 o -2 8 1 645.95 638.37 19.15 o -1 8 1 672.36 647.03 18.11 o 0 8 1 301.41 314.71 15.96 o 1 8 1 2.08 17.06 14.72 o 2 8 1 0.18 3.76 13.38 o 3 8 1 429.07 386.60 19.57 o 4 8 1 1247.58 1247.97 26.40 o 5 8 1 12.59 -20.90 20.74 o 6 8 1 33.73 35.90 16.55 o 7 8 1 635.43 595.44 19.84 o 8 8 1 20.60 33.76 13.70 o 9 8 1 1.45 14.90 18.35 o 10 8 1 12.12 7.05 34.21 o 11 8 1 61.69 68.24 40.83 o 12 8 1 870.36 827.02 50.34 o -11 9 1 87.06 81.11 48.43 o -10 9 1 172.78 146.48 42.89 o -9 9 1 173.70 138.78 24.65 o -8 9 1 49.72 73.98 23.86 o -7 9 1 15.47 22.18 43.55 o -6 9 1 78.22 112.29 22.07 o -5 9 1 61.83 41.22 20.70 o -4 9 1 155.61 148.38 28.93 o -3 9 1 453.99 393.70 27.64 o -2 9 1 42.11 19.52 23.56 o -1 9 1 51.45 33.31 22.31 o 0 9 1 811.48 845.15 31.93 o 1 9 1 68.50 52.79 23.20 o 2 9 1 81.79 73.17 23.45 o 3 9 1 1998.27 2003.15 48.16 o 4 9 1 44.07 -9.92 23.25 o 5 9 1 967.59 874.33 29.50 o 6 9 1 94.39 93.44 26.57 o 7 9 1 772.84 781.34 28.56 o 8 9 1 42.51 127.34 56.40 o 9 9 1 280.14 258.85 40.07 o 10 9 1 0.01 -10.36 33.84 o -8 10 1 42.35 -33.50 77.03 o -7 10 1 52.75 17.33 64.71 o -6 10 1 73.07 65.64 33.36 o -5 10 1 335.44 328.69 30.74 o -4 10 1 13.42 53.91 37.40 o -3 10 1 60.30 90.36 34.89 o -2 10 1 507.37 450.90 37.20 o -1 10 1 0.02 -31.25 27.56 o 0 10 1 24.72 -5.69 25.82 o 1 10 1 30.49 26.27 25.88 o 2 10 1 16.35 43.44 38.55 o 3 10 1 59.12 7.62 30.79 o 4 10 1 16.39 39.33 34.81 o 5 10 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