#------------------------------------------------------------------------------ #$Date: 2013-08-28 13:42:33 +0300 (Wed, 28 Aug 2013) $ #$Revision: 88054 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/90/2019048.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_2019048_Fobs loop_ _publ_author_name 'Bojarska, Joanna' 'Maniukiewicz, Waldemar' 'Siero\'n, Les\/law' _publ_section_title ; Three new olanzapine structures: the acetic acid monosolvate, and the propan-2-ol and propan-2-one hemisolvate monohydrates ; _journal_coeditor_code OV3029 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 781 _journal_page_last 786 _journal_volume 69 _journal_year 2013 _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 125.314 _cell_angle_gamma 90.000 _cell_length_a 24.5414 _cell_length_b 12.5088 _cell_length_c 15.3096 _exptl_crystal_F_000 1544.00 _reflns_d_resolution_high 0.8375 _[local]_cod_data_source_file ov3029IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' ola-isoprop-water C2/c New: C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 345.21 _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-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 1057.82 1004.83 12.76 o 6 0 0 2278.50 2247.61 26.20 o 8 0 0 1942.11 2094.48 24.18 o 10 0 0 2487.40 2026.09 23.47 o 12 0 0 1828.13 2033.31 25.93 o 14 0 0 12.09 13.76 0.67 o 16 0 0 3.21 5.33 0.50 o 18 0 0 679.56 615.61 12.01 o 20 0 0 420.29 411.99 5.31 o 22 0 0 473.68 468.29 7.61 o 1 1 0 500.34 582.10 9.71 o 3 1 0 1382.70 1317.01 15.28 o 5 1 0 3471.24 3366.45 30.40 o 7 1 0 2855.40 2839.72 23.43 o 9 1 0 30.88 14.42 0.55 o 11 1 0 1338.16 1618.17 14.63 o 13 1 0 282.38 296.20 3.16 o 15 1 0 4.72 5.96 0.42 o 17 1 0 73.54 62.86 1.42 o 19 1 0 11.99 21.60 0.90 o 21 1 0 44.19 37.51 0.69 o 23 1 0 0.04 0.00 0.32 o 0 2 0 27676.74 28081.39 1080.60 o 2 2 0 65.78 32.91 0.72 o 4 2 0 10647.75 10214.59 98.64 o 6 2 0 9099.33 8471.27 76.21 o 8 2 0 6448.27 6295.01 54.06 o 10 2 0 108.77 109.44 1.94 o 12 2 0 235.80 217.43 2.59 o 14 2 0 4.82 1.81 0.38 o 16 2 0 3950.16 3851.80 42.37 o 18 2 0 298.77 294.61 3.61 o 20 2 0 456.02 465.52 4.75 o 22 2 0 2.19 3.28 0.29 o 1 3 0 15155.01 15272.82 299.06 o 3 3 0 106455.66 103933.88 2475.59 o 5 3 0 9707.81 9690.39 92.41 o 7 3 0 1155.74 966.30 9.76 o 9 3 0 120.98 243.72 8.00 o 11 3 0 696.99 690.59 7.23 o 13 3 0 443.33 388.65 4.13 o 15 3 0 483.94 518.16 4.76 o 17 3 0 12.57 6.09 0.29 o 19 3 0 1395.41 1352.99 13.01 o 21 3 0 743.51 748.62 7.87 o 23 3 0 110.33 115.82 1.77 o 0 4 0 30103.37 29213.88 680.13 o 2 4 0 72.39 78.64 0.95 o 4 4 0 3.05 4.30 0.57 o 6 4 0 70.53 120.53 2.22 o 8 4 0 1126.50 1328.57 13.48 o 10 4 0 563.75 602.20 6.26 o 12 4 0 1164.57 1051.18 9.99 o 14 4 0 1275.27 1289.98 12.00 o 16 4 0 4143.44 4026.10 40.95 o 18 4 0 73.91 70.28 0.92 o 20 4 0 265.61 265.45 2.77 o 22 4 0 27.21 30.14 0.91 o 1 5 0 1035.23 981.53 12.64 o 3 5 0 4160.32 4354.20 50.05 o 5 5 0 1.93 4.69 0.38 o 7 5 0 144.34 78.61 1.00 o 9 5 0 59.06 56.09 0.80 o 11 5 0 854.04 818.59 9.56 o 13 5 0 887.11 862.96 8.13 o 15 5 0 533.87 536.30 5.34 o 17 5 0 687.00 716.48 7.61 o 19 5 0 88.56 87.31 1.11 o 21 5 0 111.38 119.28 2.65 o 0 6 0 710.24 916.37 18.78 o 2 6 0 1659.29 1468.51 19.01 o 4 6 0 1196.88 1053.22 12.55 o 6 6 0 544.91 635.94 7.46 o 8 6 0 278.91 279.55 3.76 o 10 6 0 487.80 491.98 5.44 o 12 6 0 2921.07 2672.71 27.46 o 14 6 0 1260.45 1163.37 11.22 o 16 6 0 176.24 161.73 1.77 o 18 6 0 8.31 9.78 0.51 o 20 6 0 35.50 32.73 0.73 o 1 7 0 6.94 7.42 0.58 o 3 7 0 837.92 834.48 17.42 o 5 7 0 6717.30 6965.66 85.96 o 7 7 0 754.44 698.68 8.14 o 9 7 0 991.61 979.44 11.35 o 11 7 0 1291.31 1176.11 13.19 o 13 7 0 4044.43 3808.76 38.68 o 15 7 0 451.29 426.32 3.63 o 17 7 0 220.15 209.36 2.17 o 19 7 0 61.24 55.89 0.87 o 21 7 0 7.92 11.93 0.45 o 0 8 0 31.98 39.08 1.03 o 2 8 0 4656.28 4452.15 49.93 o 4 8 0 1465.06 1487.28 18.56 o 6 8 0 21.68 18.27 0.71 o 8 8 0 150.44 121.74 1.59 o 10 8 0 525.23 462.11 6.01 o 12 8 0 146.11 129.63 1.74 o 14 8 0 25.48 20.87 0.49 o 16 8 0 101.16 118.74 1.24 o 18 8 0 13.90 14.37 0.47 o 20 8 0 0.31 0.46 0.41 o 1 9 0 19.49 20.89 1.00 o 3 9 0 424.99 427.71 6.33 o 5 9 0 584.49 568.22 6.62 o 7 9 0 2103.70 2100.34 23.16 o 9 9 0 2835.57 2737.17 36.35 o 11 9 0 0.14 1.13 0.53 o 13 9 0 0.76 1.66 0.22 o 15 9 0 150.40 137.59 1.44 o 17 9 0 430.62 439.47 5.49 o 19 9 0 161.48 185.33 5.12 o 0 10 0 1024.04 950.31 16.10 o 2 10 0 1939.80 1969.10 25.94 o 4 10 0 44.54 26.07 1.33 o 6 10 0 646.01 645.02 8.76 o 8 10 0 45.43 56.69 1.94 o 10 10 0 35.78 27.59 0.94 o 12 10 0 1.51 1.99 0.22 o 14 10 0 65.97 66.77 0.78 o 16 10 0 308.32 306.06 3.84 o 1 11 0 10.55 12.94 0.76 o 3 11 0 258.37 248.01 3.35 o 5 11 0 447.65 522.25 5.49 o 7 11 0 447.22 434.73 4.69 o 9 11 0 15.43 18.82 0.62 o 11 11 0 80.08 66.84 1.16 o 13 11 0 13.04 7.54 0.27 o 15 11 0 0.77 0.57 0.32 o 0 12 0 4.54 5.58 0.52 o 2 12 0 407.12 406.74 3.95 o 4 12 0 888.99 840.90 8.09 o 6 12 0 770.12 835.01 8.04 o 8 12 0 68.26 65.48 1.17 o 10 12 0 286.67 276.69 3.78 o 12 12 0 242.06 271.05 3.21 o 14 12 0 7.52 3.97 0.29 o 1 13 0 151.41 158.58 2.33 o 3 13 0 218.64 241.73 2.55 o 5 13 0 22.01 18.26 0.56 o 7 13 0 3.01 3.06 0.34 o 9 13 0 36.35 38.65 0.79 o 11 13 0 1.00 1.12 0.32 o 0 14 0 1105.44 1213.64 23.36 o 2 14 0 214.61 215.60 2.46 o 4 14 0 203.48 195.06 2.91 o 6 14 0 270.94 271.15 3.47 o 8 14 0 4.96 5.18 0.30 o -23 1 1 8.12 13.38 0.47 o -21 1 1 54.26 47.14 1.16 o -19 1 1 1471.46 1499.96 20.39 o -17 1 1 50.03 48.34 2.20 o -15 1 1 68.77 62.77 1.02 o -13 1 1 65.39 90.12 1.14 o -11 1 1 1977.91 2218.54 19.99 o -9 1 1 15.02 8.17 0.25 o -7 1 1 60.84 48.21 1.21 o -5 1 1 9000.67 8755.35 88.53 o -3 1 1 2938.16 2899.38 40.43 o -1 1 1 4648.41 4366.18 62.22 o 1 1 1 1342.45 1215.17 16.82 o 3 1 1 18805.93 17580.84 163.00 o 5 1 1 6552.45 6567.49 53.76 o 7 1 1 11322.50 10926.24 87.78 o 9 1 1 4566.65 4688.12 35.94 o 11 1 1 1007.44 1165.23 9.55 o 13 1 1 9.47 22.64 0.69 o 15 1 1 156.30 171.75 1.80 o 17 1 1 8001.12 7900.57 81.11 o 19 1 1 810.84 798.61 7.37 o 21 1 1 3.99 1.11 0.27 o -24 2 1 168.72 168.94 2.11 o -22 2 1 620.34 627.35 7.23 o -20 2 1 316.70 287.56 3.46 o -18 2 1 213.66 196.11 5.50 o -16 2 1 1641.09 1618.39 15.22 o -14 2 1 166.07 169.29 2.72 o -12 2 1 2659.58 2660.59 26.72 o -10 2 1 16758.38 17668.52 159.87 o -8 2 1 5607.92 5636.55 52.41 o -6 2 1 895.50 919.68 8.29 o -4 2 1 6841.05 6936.80 80.65 o -2 2 1 55.39 40.32 1.82 o 0 2 1 285.56 290.10 5.43 o 2 2 1 10087.31 10382.93 100.81 o 4 2 1 9730.03 10013.62 91.61 o 6 2 1 335.25 323.56 2.87 o 8 2 1 156.70 202.91 1.81 o 10 2 1 3059.38 2898.49 26.27 o 12 2 1 722.17 653.43 5.99 o 14 2 1 3338.24 3194.82 29.68 o 16 2 1 259.66 279.06 3.37 o 18 2 1 331.99 315.81 3.09 o 20 2 1 667.25 659.88 6.99 o 22 2 1 137.56 140.04 2.12 o -23 3 1 160.42 174.10 2.20 o -21 3 1 11.25 7.05 0.43 o -19 3 1 362.99 366.47 4.28 o -17 3 1 500.05 507.78 5.77 o -15 3 1 780.66 790.06 8.02 o -13 3 1 895.26 878.63 9.75 o -11 3 1 180.89 226.37 3.41 o -9 3 1 4061.55 4161.73 42.41 o -7 3 1 237.86 212.54 2.14 o -5 3 1 3262.48 3394.08 30.91 o -3 3 1 1840.00 1559.71 15.68 o -1 3 1 207.51 274.57 2.97 o 1 3 1 117578.74 105324.45 3982.67 o 3 3 1 1128.74 1363.45 12.24 o 5 3 1 1780.34 1812.88 19.53 o 7 3 1 34.73 30.81 0.85 o 9 3 1 946.81 1002.87 9.78 o 11 3 1 39.34 39.91 0.60 o 13 3 1 210.84 198.87 2.09 o 15 3 1 673.42 723.82 6.76 o 17 3 1 58.01 53.49 0.91 o 19 3 1 508.57 512.36 4.81 o 21 3 1 1.72 1.06 0.41 o -22 4 1 18.58 18.68 0.98 o -20 4 1 51.35 55.85 0.92 o -18 4 1 351.12 344.11 4.22 o -16 4 1 1297.92 1285.29 14.39 o -14 4 1 8.12 4.66 0.73 o -12 4 1 4.17 8.28 0.42 o -10 4 1 326.88 256.66 3.05 o -8 4 1 1530.52 1555.06 15.04 o -6 4 1 530.95 672.71 6.53 o -4 4 1 2359.49 2219.67 20.88 o -2 4 1 4198.59 3895.16 37.01 o 0 4 1 8.40 11.22 0.51 o 2 4 1 5.16 4.50 0.35 o 4 4 1 944.39 816.96 8.39 o 6 4 1 6284.74 7131.04 72.98 o 8 4 1 2.18 3.92 0.35 o 10 4 1 251.01 224.52 3.20 o 12 4 1 19.10 23.77 0.69 o 14 4 1 4965.79 4964.02 44.39 o 16 4 1 1210.21 1223.57 12.67 o 18 4 1 175.78 175.59 1.85 o 20 4 1 777.34 808.72 9.89 o 22 4 1 271.65 254.44 4.09 o -23 5 1 6.77 6.53 0.45 o -21 5 1 195.65 192.13 2.84 o -19 5 1 531.89 519.66 5.22 o -17 5 1 1421.96 1457.95 20.06 o -15 5 1 2773.35 2726.75 32.78 o -13 5 1 356.43 342.52 4.59 o -11 5 1 6.35 7.30 0.35 o -9 5 1 820.92 804.12 9.58 o -7 5 1 9508.63 9272.08 99.78 o -5 5 1 7250.24 7039.94 78.43 o -3 5 1 53.81 48.28 1.64 o -1 5 1 1034.29 1084.20 13.92 o 1 5 1 206.07 248.08 2.62 o 3 5 1 4.78 5.98 0.42 o 5 5 1 263.20 213.99 2.51 o 7 5 1 38.58 11.58 0.47 o 9 5 1 543.37 552.96 5.40 o 11 5 1 917.36 781.00 7.91 o 13 5 1 665.47 644.51 6.03 o 15 5 1 3684.08 3545.49 33.59 o 17 5 1 73.34 54.91 0.79 o 19 5 1 156.36 161.30 3.23 o 21 5 1 92.28 122.96 1.92 o -22 6 1 2.27 2.19 0.41 o -20 6 1 152.54 146.57 2.02 o -18 6 1 81.10 88.25 1.08 o -16 6 1 1572.54 1631.09 20.02 o -14 6 1 691.98 738.06 9.11 o -12 6 1 430.37 357.24 4.80 o -10 6 1 331.45 338.01 8.91 o -8 6 1 108.99 85.65 1.23 o -6 6 1 110.28 126.28 3.28 o -4 6 1 172.24 160.87 2.79 o -2 6 1 4270.71 4132.76 48.99 o 0 6 1 3878.47 3841.83 57.25 o 2 6 1 1979.10 1978.06 23.35 o 4 6 1 4176.18 4455.64 47.93 o 6 6 1 1042.93 1096.78 11.02 o 8 6 1 136.49 109.62 1.25 o 10 6 1 14.61 21.29 0.79 o 12 6 1 3111.04 3243.14 29.11 o 14 6 1 119.12 118.79 1.79 o 16 6 1 183.08 161.35 1.69 o 18 6 1 64.82 70.24 1.20 o 20 6 1 92.51 90.60 1.48 o -21 7 1 4.80 3.20 0.35 o -19 7 1 155.33 161.09 1.94 o -17 7 1 211.16 194.08 2.04 o -15 7 1 669.44 606.76 7.54 o -13 7 1 110.17 101.32 2.04 o -11 7 1 32.90 26.94 0.74 o -9 7 1 71.73 59.25 1.05 o -7 7 1 58.61 56.69 1.36 o -5 7 1 4056.82 3898.49 48.05 o -3 7 1 1170.67 1073.99 13.96 o -1 7 1 49.66 46.91 0.95 o 1 7 1 636.50 598.66 8.92 o 3 7 1 309.39 336.89 5.42 o 5 7 1 99.11 105.14 1.40 o 7 7 1 18.43 16.12 0.54 o 9 7 1 35.31 29.33 1.36 o 11 7 1 180.62 172.43 1.89 o 13 7 1 778.57 798.75 7.42 o 15 7 1 215.10 226.00 2.79 o 17 7 1 134.41 134.53 1.40 o 19 7 1 287.81 291.88 4.15 o -20 8 1 320.51 338.71 5.45 o -18 8 1 27.28 28.21 0.89 o -16 8 1 351.12 373.06 3.35 o -14 8 1 150.17 164.52 1.93 o -12 8 1 102.58 102.11 1.74 o -10 8 1 320.76 322.44 3.95 o -8 8 1 25.78 29.31 0.82 o -6 8 1 576.17 512.46 6.01 o -4 8 1 729.49 695.61 13.29 o -2 8 1 2792.89 2622.04 32.97 o 0 8 1 4390.38 4150.45 46.55 o 2 8 1 3109.47 3140.28 34.96 o 4 8 1 179.85 217.82 3.03 o 6 8 1 29.11 23.88 1.33 o 8 8 1 1062.92 1086.17 12.09 o 10 8 1 1889.63 1884.97 17.10 o 12 8 1 4892.96 4718.18 42.48 o 14 8 1 385.02 390.19 3.73 o 16 8 1 0.52 0.94 0.24 o 18 8 1 3.22 2.18 0.35 o -19 9 1 30.06 29.97 0.82 o -17 9 1 375.80 343.22 4.70 o -15 9 1 732.77 787.61 6.53 o -13 9 1 615.67 629.92 7.95 o -11 9 1 51.19 71.24 1.13 o -9 9 1 489.70 482.43 6.00 o -7 9 1 75.09 72.40 1.66 o -5 9 1 817.56 791.79 9.07 o -3 9 1 1109.44 933.99 15.45 o -1 9 1 3.06 3.18 0.75 o 1 9 1 115.76 141.21 2.74 o 3 9 1 51.90 55.48 2.12 o 5 9 1 464.40 411.31 5.31 o 7 9 1 60.99 58.93 1.31 o 9 9 1 27.13 34.57 1.50 o 11 9 1 19.78 9.16 0.50 o 13 9 1 49.89 49.90 0.77 o 15 9 1 788.53 827.15 7.47 o 17 9 1 154.55 161.37 2.98 o -18 10 1 62.82 56.99 0.95 o -16 10 1 70.65 99.85 1.21 o -14 10 1 393.86 362.14 3.04 o -12 10 1 63.57 66.15 0.86 o -10 10 1 204.62 216.90 3.24 o -8 10 1 368.48 410.27 5.84 o -6 10 1 406.09 373.52 5.40 o -4 10 1 34.14 47.34 1.13 o -2 10 1 493.45 546.41 7.53 o 0 10 1 1186.31 1148.28 11.84 o 2 10 1 603.54 640.48 7.18 o 4 10 1 907.35 884.68 10.71 o 6 10 1 909.52 975.85 13.37 o 8 10 1 15.72 22.23 1.18 o 10 10 1 1.64 2.96 0.36 o 12 10 1 87.43 84.76 1.01 o 14 10 1 66.28 79.78 1.10 o 16 10 1 8.72 7.82 1.12 o -17 11 1 59.73 58.37 0.95 o -15 11 1 9.20 9.40 0.34 o -13 11 1 43.58 67.94 1.02 o -11 11 1 0.10 0.29 0.25 o -9 11 1 173.68 163.17 1.79 o -7 11 1 16.27 22.88 1.01 o -5 11 1 38.35 34.47 0.94 o -3 11 1 1748.76 1863.50 22.30 o -1 11 1 2092.09 2041.23 24.30 o 1 11 1 655.38 642.76 7.23 o 3 11 1 677.08 686.39 9.57 o 5 11 1 581.13 547.84 5.80 o 7 11 1 300.73 316.96 3.11 o 9 11 1 34.72 27.01 0.57 o 11 11 1 96.47 87.23 0.98 o 13 11 1 259.41 283.71 2.71 o 15 11 1 477.63 491.18 6.45 o -14 12 1 28.81 25.43 0.58 o -12 12 1 211.13 230.71 2.39 o -10 12 1 974.90 1006.14 9.67 o -8 12 1 544.57 561.91 5.58 o -6 12 1 572.81 590.02 5.60 o -4 12 1 104.62 104.89 1.22 o -2 12 1 446.05 434.75 5.11 o 0 12 1 9.68 9.12 0.54 o 2 12 1 134.77 145.16 1.82 o 4 12 1 25.83 23.53 0.62 o 6 12 1 52.31 53.50 0.79 o 8 12 1 98.43 113.26 1.18 o 10 12 1 66.63 71.05 1.06 o 12 12 1 1.76 0.72 0.32 o -11 13 1 10.43 14.23 0.45 o -9 13 1 132.95 142.08 1.86 o -7 13 1 0.09 0.29 0.25 o -5 13 1 9.77 10.01 0.58 o -3 13 1 51.31 56.17 0.82 o -1 13 1 119.48 116.14 1.65 o 1 13 1 26.23 35.72 0.83 o 3 13 1 111.24 110.36 1.25 o 5 13 1 214.22 204.22 2.93 o 7 13 1 425.24 446.52 6.78 o 9 13 1 1.24 1.42 0.32 o -8 14 1 38.31 47.41 0.74 o -6 14 1 36.85 41.19 0.75 o -4 14 1 45.99 44.88 0.77 o -2 14 1 6.30 8.08 0.68 o 0 14 1 542.43 571.98 7.04 o 2 14 1 229.01 238.85 3.62 o 4 14 1 122.48 113.72 1.63 o 6 14 1 249.47 265.07 3.11 o -24 0 2 267.76 271.10 3.98 o -22 0 2 2130.71 2080.42 32.46 o -20 0 2 1360.20 1193.30 18.99 o -18 0 2 2530.32 2404.53 45.56 o -16 0 2 1.87 6.70 0.71 o -14 0 2 1533.58 1500.51 21.74 o -12 0 2 20211.85 21354.32 322.51 o -10 0 2 5100.63 4477.72 61.97 o -8 0 2 25.38 18.40 0.71 o -6 0 2 4745.23 4458.79 62.81 o -4 0 2 3743.23 3203.50 76.67 o -2 0 2 433.54 314.03 6.28 o 0 0 2 12024.20 12693.16 252.86 o 2 0 2 5448.02 5482.16 70.34 o 4 0 2 3384.38 3227.87 37.42 o 6 0 2 214.76 252.69 4.59 o 8 0 2 1143.58 1155.39 12.63 o 10 0 2 1558.20 1491.11 16.25 o 12 0 2 2204.37 2069.03 22.11 o 14 0 2 1282.92 1302.21 16.12 o 16 0 2 389.85 396.90 5.95 o 18 0 2 802.21 795.71 9.75 o 20 0 2 260.54 283.79 3.60 o -25 1 2 39.92 41.33 0.85 o -23 1 2 300.28 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