#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2015788.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_2015788_Fobs loop_ _publ_author_name 'Ravikumar, Krishnan' 'Sridhar, Balasubramanian' _publ_section_title ; Dorzolamide hydrochloride: an antiglaucoma agent ; _journal_coeditor_code GA3036 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o108 _journal_page_last o110 _journal_volume 63 _journal_year 2007 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 8.1272 _cell_length_b 10.0646 _cell_length_c 18.2504 _exptl_crystal_F_000 752.00 _reflns_d_resolution_high 0.8410 _[local]_cod_data_source_file ga3036Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' MT70m in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 172.82 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' '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 12910.87 13997.77 390.76 o 4 0 0 8162.27 7887.82 188.38 o 6 0 0 2853.50 2964.11 71.60 o 8 0 0 4110.33 4283.16 121.21 o 1 1 0 11002.08 12115.78 203.84 o 2 1 0 139.71 111.68 2.22 o 3 1 0 1724.83 1715.58 29.29 o 4 1 0 270.31 249.84 4.78 o 5 1 0 45.96 44.28 1.68 o 6 1 0 4.02 5.75 0.89 o 7 1 0 647.07 637.73 11.81 o 8 1 0 105.47 117.29 3.55 o 9 1 0 33.62 33.76 5.63 o 0 2 0 7238.60 7291.36 173.90 o 1 2 0 13725.87 14996.88 276.13 o 2 2 0 29866.48 33872.64 569.22 o 3 2 0 555.89 614.82 10.82 o 4 2 0 1322.23 1458.28 25.13 o 5 2 0 165.02 156.27 3.43 o 6 2 0 792.57 748.75 13.63 o 7 2 0 435.44 429.39 9.80 o 8 2 0 54.21 51.49 5.12 o 9 2 0 108.04 103.09 6.22 o 1 3 0 2203.22 2489.48 46.27 o 2 3 0 16.10 17.66 0.98 o 3 3 0 40.01 38.76 1.28 o 4 3 0 159.90 160.13 3.37 o 5 3 0 446.53 428.85 10.33 o 6 3 0 630.30 681.36 15.02 o 7 3 0 34.68 37.23 2.08 o 8 3 0 42.95 41.99 2.94 o 9 3 0 314.73 308.61 9.72 o 0 4 0 1343.34 1258.42 30.61 o 1 4 0 288.73 391.93 7.82 o 2 4 0 939.50 912.92 17.47 o 3 4 0 119.58 122.67 5.09 o 4 4 0 233.57 249.63 6.81 o 5 4 0 477.55 476.17 11.72 o 6 4 0 270.46 240.01 6.26 o 7 4 0 25.92 22.43 1.80 o 8 4 0 103.40 92.27 4.29 o 9 4 0 18.51 19.52 3.11 o 1 5 0 287.72 310.58 6.50 o 2 5 0 33.31 40.21 1.57 o 3 5 0 16.18 18.27 1.16 o 4 5 0 239.96 241.11 7.82 o 5 5 0 94.48 93.43 5.58 o 6 5 0 632.55 616.26 13.94 o 7 5 0 60.57 63.68 4.37 o 8 5 0 2.40 3.91 2.23 o 0 6 0 172.59 152.49 4.74 o 1 6 0 6254.62 6664.25 123.45 o 2 6 0 5026.89 5193.75 96.45 o 3 6 0 2833.24 3027.69 56.65 o 4 6 0 1308.16 1235.61 26.15 o 5 6 0 739.17 714.37 15.77 o 6 6 0 496.21 495.81 11.64 o 7 6 0 595.09 572.46 13.44 o 8 6 0 0.24 3.34 2.04 o 1 7 0 1241.10 1264.46 24.33 o 2 7 0 1.22 4.73 1.35 o 3 7 0 65.14 62.72 2.47 o 4 7 0 13.84 14.43 1.55 o 5 7 0 179.85 175.77 5.13 o 6 7 0 110.59 96.48 3.67 o 7 7 0 10.66 10.53 2.22 o 0 8 0 4715.00 4797.51 141.35 o 1 8 0 3787.89 3942.75 73.66 o 2 8 0 89.53 94.19 3.15 o 3 8 0 3069.69 3149.83 76.40 o 4 8 0 349.73 351.22 8.77 o 5 8 0 797.71 815.03 18.19 o 6 8 0 5.48 4.84 1.61 o 7 8 0 212.55 223.70 7.96 o 1 9 0 612.08 589.87 13.87 o 2 9 0 120.76 120.88 4.77 o 3 9 0 317.76 317.52 10.59 o 4 9 0 6.00 5.73 2.01 o 5 9 0 0.16 0.57 1.46 o 6 9 0 54.61 49.98 3.04 o 0 10 0 2857.29 2873.61 86.37 o 1 10 0 489.42 452.44 11.31 o 2 10 0 24.11 24.74 2.71 o 3 10 0 0.28 -0.09 3.17 o 4 10 0 131.07 139.16 5.43 o 5 10 0 76.51 80.73 3.72 o 1 11 0 255.85 261.44 10.34 o 2 11 0 10.53 12.81 2.26 o 3 11 0 0.30 -0.43 2.20 o 1 0 1 174.79 151.71 3.84 o 2 0 1 181.81 158.81 3.54 o 3 0 1 526.72 545.72 9.61 o 4 0 1 596.99 606.08 10.79 o 5 0 1 173.06 179.59 3.78 o 6 0 1 64.95 61.91 2.70 o 7 0 1 576.77 582.65 10.89 o 8 0 1 71.87 74.94 3.33 o 9 0 1 83.30 84.00 5.59 o -9 1 1 131.18 135.70 6.68 o -8 1 1 309.81 322.02 9.43 o -7 1 1 577.17 542.01 11.20 o -6 1 1 17.76 20.03 1.22 o -5 1 1 176.52 174.85 3.83 o -4 1 1 1603.91 1684.18 28.59 o -3 1 1 1594.04 1673.33 28.09 o -2 1 1 1984.87 2038.81 36.76 o -1 1 1 3937.01 4333.93 77.72 o 0 1 1 812.06 768.08 15.69 o 1 1 1 3896.43 4239.59 72.20 o 2 1 1 1963.99 1995.92 34.19 o 3 1 1 1546.35 1617.47 28.08 o 4 1 1 1597.92 1645.58 28.57 o 5 1 1 191.00 189.77 3.85 o 6 1 1 19.46 21.58 1.25 o 7 1 1 596.79 573.03 14.64 o 8 1 1 303.58 323.05 6.79 o 9 1 1 131.11 139.28 10.20 o -9 2 1 235.81 247.65 8.22 o -8 2 1 141.08 141.54 6.25 o -7 2 1 216.11 215.94 6.09 o -6 2 1 336.58 345.82 7.15 o -5 2 1 383.57 406.46 8.09 o -4 2 1 290.24 300.91 6.09 o -3 2 1 1058.11 1142.17 20.94 o -2 2 1 405.85 397.62 7.65 o -1 2 1 1095.96 1130.87 21.05 o 0 2 1 123.49 130.60 2.73 o 1 2 1 1097.90 1121.57 19.23 o 2 2 1 417.02 403.87 7.28 o 3 2 1 1058.61 1119.36 18.24 o 4 2 1 296.18 297.90 5.32 o 5 2 1 381.99 396.81 7.02 o 6 2 1 332.28 333.12 6.79 o 7 2 1 212.16 210.45 4.72 o 8 2 1 139.93 133.75 3.98 o 9 2 1 238.74 252.88 15.12 o -9 3 1 201.68 212.00 7.50 o -8 3 1 466.15 474.54 13.68 o -7 3 1 389.08 394.97 16.16 o -6 3 1 1295.74 1310.74 26.99 o -5 3 1 779.41 782.74 14.81 o -4 3 1 344.03 353.59 6.85 o -3 3 1 6544.85 7067.92 128.61 o -2 3 1 11990.18 13102.68 247.07 o -1 3 1 5754.14 6295.10 116.34 o 0 3 1 1138.86 1264.16 21.62 o 1 3 1 5823.71 6303.08 106.23 o 2 3 1 11915.99 13243.78 242.28 o 3 3 1 6597.36 7093.59 130.82 o 4 3 1 324.49 320.95 5.88 o 5 3 1 769.29 757.42 13.10 o 6 3 1 1310.72 1251.89 26.98 o 7 3 1 396.86 405.68 9.74 o 8 3 1 468.82 508.06 12.08 o 9 3 1 205.77 211.92 9.82 o -9 4 1 151.74 155.47 6.26 o -8 4 1 99.90 108.21 5.17 o -7 4 1 80.48 80.16 3.10 o -6 4 1 580.15 561.79 12.57 o -5 4 1 512.97 511.76 10.44 o -4 4 1 283.56 295.81 5.66 o -3 4 1 211.38 223.45 4.83 o -2 4 1 308.57 257.33 6.42 o -1 4 1 1896.73 2029.08 38.15 o 0 4 1 328.55 333.41 6.08 o 1 4 1 1899.35 2052.81 34.77 o 2 4 1 322.45 270.46 5.57 o 3 4 1 208.93 212.60 5.64 o 4 4 1 277.83 291.33 8.28 o 5 4 1 503.90 509.29 11.55 o 6 4 1 578.83 549.13 12.54 o 7 4 1 78.63 74.76 3.04 o 8 4 1 101.06 114.82 6.95 o 9 4 1 153.44 156.00 8.21 o -8 5 1 52.91 57.35 3.57 o -7 5 1 172.58 183.26 6.47 o -6 5 1 271.95 277.29 7.04 o -5 5 1 1798.67 1826.87 38.17 o -4 5 1 1181.73 1266.26 23.98 o -3 5 1 434.69 443.09 9.28 o -2 5 1 697.54 757.10 14.70 o -1 5 1 3896.64 4090.95 76.27 o 0 5 1 975.36 1011.85 17.60 o 1 5 1 3967.33 4130.73 76.27 o 2 5 1 696.61 748.79 14.65 o 3 5 1 462.03 467.94 9.33 o 4 5 1 1159.80 1232.15 24.36 o 5 5 1 1808.26 1844.55 38.23 o 6 5 1 264.78 271.41 7.04 o 7 5 1 179.31 194.93 6.83 o 8 5 1 50.73 59.58 3.61 o -8 6 1 255.45 244.38 8.32 o -7 6 1 10.04 9.33 2.16 o -6 6 1 50.70 51.46 2.65 o -5 6 1 38.58 29.03 1.94 o -4 6 1 787.65 781.18 15.55 o -3 6 1 113.00 126.82 3.40 o -2 6 1 427.63 445.18 9.22 o -1 6 1 774.36 829.32 16.17 o 0 6 1 387.24 368.12 6.93 o 1 6 1 771.43 822.91 16.13 o 2 6 1 428.40 447.49 9.19 o 3 6 1 109.35 120.41 3.40 o 4 6 1 789.60 781.65 17.05 o 5 6 1 36.99 31.82 2.33 o 6 6 1 49.86 49.20 2.59 o 7 6 1 10.03 8.97 1.93 o 8 6 1 250.89 243.67 8.32 o -7 7 1 238.55 249.39 8.26 o -6 7 1 112.08 118.04 4.05 o -5 7 1 127.53 119.70 4.05 o -4 7 1 140.79 137.40 4.26 o -3 7 1 618.88 610.22 14.39 o -2 7 1 355.80 361.25 7.64 o -1 7 1 150.62 149.18 3.86 o 0 7 1 230.98 250.65 5.14 o 1 7 1 146.30 136.58 4.00 o 2 7 1 342.71 340.03 9.47 o 3 7 1 629.50 619.22 13.82 o 4 7 1 142.58 140.53 4.32 o 5 7 1 128.05 127.67 4.18 o 6 7 1 105.16 110.74 4.08 o 7 7 1 231.53 240.38 6.92 o -7 8 1 2.00 0.36 1.85 o -6 8 1 18.84 19.53 2.12 o -5 8 1 228.29 229.13 6.37 o -4 8 1 19.08 16.50 1.70 o -3 8 1 155.33 159.18 7.00 o -2 8 1 55.24 59.55 2.51 o -1 8 1 398.22 372.19 8.29 o 0 8 1 37.40 46.28 2.50 o 1 8 1 400.00 392.56 9.34 o 2 8 1 52.59 53.26 2.38 o 3 8 1 154.23 155.91 4.23 o 4 8 1 18.93 21.76 2.47 o 5 8 1 226.16 222.13 6.37 o 6 8 1 16.65 22.13 2.21 o 7 8 1 2.19 5.30 1.80 o -6 9 1 158.84 148.34 6.13 o -5 9 1 82.69 78.62 3.55 o -4 9 1 784.64 783.42 17.67 o -3 9 1 46.06 43.98 4.31 o -2 9 1 797.29 793.06 18.32 o -1 9 1 232.64 223.50 6.41 o 0 9 1 463.27 437.20 10.77 o 1 9 1 231.40 223.13 6.44 o 2 9 1 805.04 776.61 20.10 o 3 9 1 45.36 46.50 2.28 o 4 9 1 782.35 791.85 17.71 o 5 9 1 81.44 82.03 3.61 o 6 9 1 158.94 157.19 5.42 o -5 10 1 51.44 55.61 3.13 o -4 10 1 308.34 291.42 8.00 o -3 10 1 186.86 174.29 7.91 o -2 10 1 25.09 21.53 2.35 o -1 10 1 21.87 24.38 2.30 o 0 10 1 648.78 631.95 15.07 o 1 10 1 21.94 23.58 2.55 o 2 10 1 26.50 22.86 2.39 o 3 10 1 184.01 169.17 5.33 o 4 10 1 308.67 297.20 8.07 o 5 10 1 51.75 49.52 3.06 o -3 11 1 386.55 393.43 14.77 o -2 11 1 410.86 412.69 11.94 o -1 11 1 55.15 50.04 3.49 o 0 11 1 427.20 438.84 11.25 o 1 11 1 54.29 58.38 3.62 o 2 11 1 403.09 389.50 11.74 o 3 11 1 384.01 398.36 16.71 o 0 0 2 15617.94 16322.14 995.70 o 1 0 2 5.35 10.61 1.19 o 2 0 2 837.21 977.55 19.26 o 3 0 2 696.77 737.34 12.81 o 4 0 2 11.77 8.81 0.69 o 5 0 2 1190.85 1186.16 20.64 o 6 0 2 65.86 70.61 3.34 o 7 0 2 110.68 97.16 2.95 o 8 0 2 36.49 28.01 2.24 o 9 0 2 20.89 22.55 2.52 o -9 1 2 30.27 32.69 3.45 o -8 1 2 203.58 215.24 6.14 o -7 1 2 45.65 43.71 2.17 o -6 1 2 168.84 176.62 4.10 o -5 1 2 215.92 213.73 4.75 o -4 1 2 1439.62 1576.61 29.42 o -3 1 2 1917.95 2032.48 36.72 o -2 1 2 1119.69 1211.08 21.98 o -1 1 2 193.37 228.11 7.61 o 0 1 2 68.70 49.81 2.24 o 1 1 2 182.73 214.31 3.86 o 2 1 2 1105.86 1180.97 20.41 o 3 1 2 1893.51 1984.46 32.01 o 4 1 2 1473.43 1602.47 25.63 o 5 1 2 222.85 224.86 4.22 o 6 1 2 168.71 159.22 3.59 o 7 1 2 42.60 37.02 1.72 o 8 1 2 202.07 213.31 6.21 o 9 1 2 30.65 36.85 3.71 o -9 2 2 53.89 62.45 4.48 o -8 2 2 18.74 25.19 2.93 o -7 2 2 1035.40 1028.21 22.28 o -6 2 2 176.53 172.56 4.25 o -5 2 2 1047.33 1077.39 19.52 o -4 2 2 954.76 1052.62 19.99 o -3 2 2 431.22 368.45 7.79 o -2 2 2 6871.40 7708.58 138.38 o -1 2 2 13770.96 14997.27 352.76 o 0 2 2 203.33 173.54 3.55 o 1 2 2 13882.63 14782.36 215.95 o 2 2 2 6902.19 7596.72 128.59 o 3 2 2 471.54 403.41 6.60 o 4 2 2 994.46 1080.44 17.43 o 5 2 2 1006.59 1000.76 16.96 o 6 2 2 179.29 180.74 5.40 o 7 2 2 1021.39 1000.89 19.91 o 8 2 2 18.77 19.53 2.10 o 9 2 2 55.76 65.25 3.92 o -9 3 2 297.06 313.83 9.92 o -8 3 2 291.43 277.12 10.46 o -7 3 2 92.96 86.78 7.03 o -6 3 2 573.92 551.66 11.17 o -5 3 2 693.67 664.25 12.81 o -4 3 2 654.63 699.95 13.18 o -3 3 2 630.27 709.38 14.98 o -2 3 2 3815.89 4203.82 88.54 o -1 3 2 2508.80 2773.25 51.35 o 0 3 2 7170.05 8241.56 138.88 o 1 3 2 2533.44 2762.84 46.84 o 2 3 2 3904.53 4316.36 66.84 o 3 3 2 652.31 711.57 24.10 o 4 3 2 649.43 678.50 11.43 o 5 3 2 691.11 652.12 12.80 o 6 3 2 551.12 507.83 10.91 o 7 3 2 93.66 92.76 3.11 o 8 3 2 299.43 296.60 9.14 o 9 3 2 300.12 315.84 17.94 o -9 4 2 63.68 71.30 4.13 o -8 4 2 469.80 486.98 13.62 o -7 4 2 77.21 82.95 4.30 o -6 4 2 822.27 838.64 16.34 o -5 4 2 990.40 1018.92 21.19 o -4 4 2 412.45 412.01 7.89 o -3 4 2 4241.83 4717.11 79.71 o -2 4 2 1112.72 1129.68 21.76 o -1 4 2 566.65 565.28 10.54 o 0 4 2 1211.67 1233.78 21.19 o 1 4 2 527.73 507.22 9.47 o 2 4 2 1116.36 1125.46 19.24 o 3 4 2 4205.04 4707.77 87.30 o 4 4 2 425.89 439.94 8.74 o 5 4 2 985.72 969.36 21.21 o 6 4 2 835.06 808.25 17.92 o 7 4 2 68.50 75.17 3.37 o 8 4 2 466.71 474.44 11.50 o 9 4 2 64.79 65.46 5.45 o -8 5 2 88.19 91.28 4.50 o -7 5 2 409.14 413.66 11.93 o -6 5 2 77.97 79.39 3.11 o -5 5 2 2.58 2.28 0.95 o -4 5 2 25.36 29.46 2.33 o -3 5 2 1472.06 1581.58 29.83 o -2 5 2 2965.59 3268.46 60.89 o -1 5 2 284.02 289.42 6.96 o 0 5 2 765.56 694.64 12.27 o 1 5 2 285.07 295.85 5.58 o 2 5 2 2939.61 3262.31 60.85 o 3 5 2 1480.45 1564.05 29.80 o 4 5 2 23.37 22.53 2.69 o 5 5 2 2.41 3.60 1.42 o 6 5 2 91.64 89.36 3.25 o 7 5 2 411.66 414.52 10.10 o 8 5 2 88.37 96.79 4.16 o -8 6 2 16.21 17.98 2.55 o -7 6 2 279.35 282.30 9.05 o -6 6 2 59.84 59.51 3.31 o -5 6 2 44.19 42.79 2.72 o -4 6 2 310.12 317.32 7.04 o -3 6 2 558.00 564.21 12.69 o -2 6 2 753.12 756.86 14.83 o -1 6 2 8.08 9.59 1.03 o 0 6 2 42.53 28.26 1.21 o 1 6 2 6.64 8.94 0.82 o 2 6 2 765.23 744.48 14.77 o 3 6 2 545.57 509.92 11.99 o 4 6 2 316.95 317.95 7.80 o 5 6 2 39.15 38.04 2.35 o 6 6 2 58.98 63.94 2.93 o 7 6 2 284.31 284.41 7.66 o 8 6 2 16.95 18.83 2.29 o -7 7 2 90.64 88.78 4.45 o -6 7 2 161.02 166.14 6.15 o -5 7 2 52.20 52.06 2.59 o -4 7 2 194.02 178.07 4.69 o -3 7 2 1487.89 1459.53 32.12 o -2 7 2 312.13 304.21 6.84 o -1 7 2 559.09 558.60 11.55 o 0 7 2 59.30 56.16 2.65 o 1 7 2 568.68 573.82 11.51 o 2 7 2 309.44 307.07 7.56 o 3 7 2 1505.67 1463.46 27.17 o 4 7 2 202.38 186.19 6.80 o 5 7 2 46.44 42.06 2.48 o 6 7 2 163.80 171.89 5.28 o 7 7 2 90.25 90.00 3.76 o -7 8 2 68.62 71.50 4.29 o -6 8 2 228.75 246.37 8.14 o -5 8 2 178.15 174.62 6.85 o -4 8 2 39.65 44.52 2.48 o -3 8 2 804.15 788.53 18.41 o -2 8 2 710.46 718.49 14.70 o -1 8 2 912.92 930.30 18.38 o 0 8 2 5.49 9.29 1.60 o 1 8 2 900.26 928.66 20.59 o 2 8 2 717.04 737.10 16.09 o 3 8 2 814.45 809.36 15.59 o 4 8 2 36.67 36.90 2.32 o 5 8 2 179.71 180.82 6.65 o 6 8 2 232.01 235.34 6.84 o 7 8 2 71.38 69.52 3.55 o -6 9 2 54.98 54.27 3.95 o -5 9 2 356.50 363.51 9.29 o -4 9 2 12.64 11.43 1.72 o -3 9 2 428.04 430.80 12.29 o -2 9 2 411.47 377.85 8.44 o -1 9 2 1315.20 1345.17 29.49 o 0 9 2 16.62 22.64 2.18 o 1 9 2 1334.89 1349.80 29.46 o 2 9 2 423.73 376.79 10.67 o 3 9 2 434.67 434.23 9.25 o 4 9 2 11.82 16.40 1.91 o 5 9 2 362.14 362.83 9.34 o 6 9 2 54.98 49.82 3.10 o -5 10 2 266.14 278.70 9.32 o -4 10 2 383.70 370.00 9.51 o -3 10 2 36.68 33.66 7.21 o -2 10 2 160.93 154.38 5.16 o -1 10 2 391.97 380.05 9.99 o 0 10 2 936.11 932.26 21.16 o 1 10 2 400.76 402.51 11.33 o 2 10 2 161.90 154.40 5.84 o 3 10 2 39.21 38.13 2.54 o 4 10 2 387.53 379.34 13.38 o 5 10 2 264.32 291.33 8.08 o -3 11 2 79.82 72.05 5.06 o -2 11 2 3.06 9.09 2.31 o -1 11 2 188.05 177.20 6.41 o 0 11 2 66.99 60.54 3.79 o 1 11 2 183.52 166.47 6.39 o 2 11 2 2.68 0.73 1.73 o 3 11 2 80.08 75.11 3.62 o 1 0 3 11042.15 11445.64 215.68 o 2 0 3 254.94 237.83 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