#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2011204.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_2011204_Fobs loop_ _publ_author_name 'Hempel, Andrew' 'Camerman, Norman' 'Mastropaolo, Donald' 'Camerman, Arthur' _publ_section_title ; Ranitidine hydrochloride, a polymorphic crystal form ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1048 _journal_page_last 1049 _journal_volume 56 _journal_year 2000 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 93.985 _cell_angle_gamma 90.000 _cell_length_a 12.1918 _cell_length_b 6.5318 _cell_length_c 22.0382 _exptl_crystal_F_000 744.00 _reflns_d_resolution_high 0.7700 _[local]_cod_data_source_file fg1581Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' *Ranitidine HCL* P2(1)/n Z=4 C13H23N4O3SCL' _shelx_refln_list_code 4 _shelx_f_calc_maximum 192.13 _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+1/2, z+1/2' '-x, -y, -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 2 0 0 7891.45 7317.58 438.83 o 4 0 0 10330.91 10142.76 377.97 o 6 0 0 8260.94 8417.86 334.73 o 8 0 0 67.89 40.04 14.41 o 10 0 0 3152.79 3348.89 166.56 o 12 0 0 51.03 33.63 22.42 o 14 0 0 3.73 46.45 43.24 o 1 1 0 3904.34 3300.84 112.11 o 2 1 0 2.64 16.02 6.41 o 3 1 0 829.71 877.66 27.23 o 4 1 0 907.80 938.52 28.83 o 5 1 0 1664.74 1649.62 46.45 o 6 1 0 360.87 405.20 14.41 o 7 1 0 127.64 185.78 11.21 o 8 1 0 970.06 967.35 32.03 o 9 1 0 1085.33 1097.08 35.23 o 10 1 0 220.19 206.60 17.62 o 11 1 0 254.54 259.45 17.62 o 12 1 0 582.84 648.64 30.43 o 13 1 0 4.92 9.61 20.82 o 14 1 0 283.37 347.54 52.85 o 15 1 0 2.75 3.20 48.05 o 0 2 0 12.05 0.00 14.41 o 1 2 0 0.78 3.20 8.01 o 2 2 0 5417.05 5048.16 155.35 o 3 2 0 290.21 329.92 14.41 o 4 2 0 308.41 280.28 11.21 o 5 2 0 124.87 150.55 11.21 o 6 2 0 3670.47 3701.23 97.70 o 7 2 0 0.01 11.21 11.21 o 8 2 0 528.29 517.31 27.23 o 9 2 0 313.22 283.48 20.82 o 10 2 0 1884.83 1939.50 70.47 o 11 2 0 170.18 144.14 19.22 o 12 2 0 1156.47 1244.42 80.08 o 13 2 0 9.93 -8.01 33.63 o 14 2 0 6.80 -4.80 46.45 o 15 2 0 14.20 43.24 51.25 o 1 3 0 865.19 807.19 30.43 o 2 3 0 230.37 229.02 11.21 o 3 3 0 0.64 1.60 8.01 o 4 3 0 3876.13 3992.72 126.52 o 5 3 0 961.49 976.96 27.23 o 6 3 0 27.53 8.01 9.61 o 7 3 0 485.27 486.88 20.82 o 8 3 0 2.85 14.41 12.81 o 9 3 0 16.20 11.21 14.41 o 10 3 0 21.55 3.20 19.22 o 11 3 0 30.18 40.04 19.22 o 12 3 0 34.81 43.24 22.42 o 13 3 0 58.32 52.85 32.03 o 14 3 0 34.49 46.45 48.05 o 0 4 0 7781.41 8256.11 309.10 o 1 4 0 35.48 30.43 14.41 o 2 4 0 76.06 49.65 12.81 o 3 4 0 142.55 112.11 11.21 o 4 4 0 45.99 48.05 16.02 o 5 4 0 31.12 48.05 12.81 o 6 4 0 1335.16 1412.59 41.64 o 7 4 0 102.40 96.09 14.41 o 8 4 0 580.05 554.14 22.42 o 9 4 0 111.10 88.09 19.22 o 10 4 0 582.82 608.60 25.63 o 11 4 0 43.90 22.42 24.02 o 12 4 0 40.60 0.00 33.63 o 13 4 0 0.48 -8.01 27.23 o 1 5 0 16.46 8.01 14.41 o 2 5 0 1523.07 1604.78 48.05 o 3 5 0 1146.92 1231.61 40.04 o 4 5 0 11.45 8.01 14.41 o 5 5 0 0.21 -6.41 16.02 o 6 5 0 0.76 14.41 14.41 o 7 5 0 562.29 584.57 25.63 o 8 5 0 518.00 502.89 22.42 o 9 5 0 120.50 121.72 16.02 o 10 5 0 3.95 6.41 16.02 o 11 5 0 0.47 0.00 20.82 o 12 5 0 357.96 385.98 36.84 o 0 6 0 1916.63 2000.36 100.90 o 1 6 0 204.29 196.99 17.62 o 2 6 0 1173.16 1303.68 48.05 o 3 6 0 106.21 102.50 19.22 o 4 6 0 298.08 315.51 22.42 o 5 6 0 2.63 4.80 16.02 o 6 6 0 189.33 134.53 19.22 o 7 6 0 98.60 100.90 19.22 o 8 6 0 110.89 86.48 24.02 o 9 6 0 237.99 313.91 28.83 o 10 6 0 0.01 28.83 28.83 o 11 6 0 64.54 84.88 38.44 o 1 7 0 1.17 43.24 20.82 o 2 7 0 231.57 224.22 22.42 o 3 7 0 8.55 22.42 24.02 o 4 7 0 77.93 94.49 24.02 o 5 7 0 120.74 177.77 27.23 o 6 7 0 22.49 22.42 27.23 o 7 7 0 587.90 563.75 40.04 o 8 7 0 5.55 -16.02 35.23 o 0 8 0 120.47 78.48 32.03 o 1 8 0 57.68 35.23 28.83 o 2 8 0 5.56 -4.80 22.42 o 3 8 0 39.29 56.06 28.83 o 4 8 0 13.14 25.63 35.23 o 5 8 0 0.51 19.22 30.43 o -15 0 1 1.58 -20.82 35.23 o -13 0 1 21.02 4.80 20.82 o -11 0 1 793.96 919.30 48.05 o -9 0 1 1576.44 1742.51 78.48 o -7 0 1 90.22 131.33 16.02 o -5 0 1 12.74 28.83 9.61 o -3 0 1 39.17 68.87 11.21 o 3 0 1 7806.78 7620.28 261.06 o 5 0 1 5411.29 5414.92 227.42 o 7 0 1 1014.31 1103.48 49.65 o 9 0 1 875.28 884.07 40.04 o 11 0 1 794.29 914.50 46.45 o 13 0 1 1282.24 1313.29 83.28 o 15 0 1 1009.74 1215.59 110.51 o -15 1 1 18.90 68.87 51.25 o -14 1 1 305.21 277.07 41.64 o -13 1 1 1.56 11.21 19.22 o -12 1 1 3.07 -9.61 14.41 o -11 1 1 228.04 233.83 19.22 o -10 1 1 183.10 190.59 14.41 o -9 1 1 2216.38 2202.16 64.06 o -8 1 1 489.60 493.28 19.22 o -7 1 1 1278.05 1399.77 38.44 o -6 1 1 410.77 446.84 17.62 o -5 1 1 319.77 424.42 14.41 o -4 1 1 1011.88 1036.22 30.43 o -3 1 1 9903.11 9758.38 278.67 o -2 1 1 128.69 147.34 8.01 o -1 1 1 1941.41 1798.57 73.67 o 0 1 1 1730.81 1598.37 72.07 o 1 1 1 3733.73 3871.00 118.52 o 2 1 1 1240.59 1350.13 51.25 o 3 1 1 21586.45 21429.04 693.48 o 4 1 1 2775.91 2719.47 81.68 o 5 1 1 444.30 419.61 17.62 o 6 1 1 1234.93 1342.12 40.04 o 7 1 1 988.85 1044.23 28.83 o 8 1 1 365.70 363.56 16.02 o 9 1 1 8.93 8.01 11.21 o 10 1 1 6.23 -4.80 12.81 o 11 1 1 292.31 342.74 19.22 o 12 1 1 243.20 222.62 22.42 o 13 1 1 14.28 28.83 25.63 o 14 1 1 67.30 123.32 44.84 o 15 1 1 10.48 27.23 35.23 o -15 2 1 35.83 54.45 38.44 o -14 2 1 47.40 33.63 48.05 o -13 2 1 937.66 669.46 51.25 o -12 2 1 18.65 0.00 20.82 o -11 2 1 16.47 17.62 16.02 o -10 2 1 3.46 9.61 16.02 o -9 2 1 743.23 807.19 41.64 o -8 2 1 12.15 19.22 14.41 o -7 2 1 5484.79 5643.94 190.59 o -6 2 1 231.80 233.83 14.41 o -5 2 1 2052.10 2266.22 73.67 o -4 2 1 2482.74 2615.37 84.88 o -3 2 1 5385.79 5515.81 184.18 o -2 2 1 826.18 855.24 30.43 o -1 2 1 3082.96 3292.83 104.10 o 0 2 1 1161.59 1231.61 40.04 o 1 2 1 15.28 20.82 6.41 o 2 2 1 4609.89 4713.43 192.19 o 3 2 1 11918.96 12179.96 437.23 o 4 2 1 531.02 550.94 19.22 o 5 2 1 283.59 262.66 16.02 o 6 2 1 48.17 60.86 9.61 o 7 2 1 124.72 97.70 11.21 o 8 2 1 122.96 137.74 14.41 o 9 2 1 28.58 38.44 19.22 o 10 2 1 132.82 120.12 24.02 o 11 2 1 290.46 294.69 25.63 o 12 2 1 165.26 140.94 22.42 o 13 2 1 475.87 472.46 41.64 o 14 2 1 152.07 84.88 35.23 o 15 2 1 33.25 46.45 51.25 o -14 3 1 128.91 136.13 51.25 o -13 3 1 101.84 126.52 35.23 o -12 3 1 4.55 -6.41 25.63 o -11 3 1 78.36 107.31 20.82 o -10 3 1 111.44 96.09 17.62 o -9 3 1 851.90 828.01 38.44 o -8 3 1 102.08 96.09 14.41 o -7 3 1 315.08 321.92 16.02 o -6 3 1 1516.89 1609.58 46.45 o -5 3 1 1425.74 1486.26 40.04 o -4 3 1 1765.03 1888.25 56.06 o -3 3 1 925.97 904.89 36.84 o -2 3 1 105.71 110.51 11.21 o -1 3 1 700.40 723.91 25.63 o 0 3 1 19.96 25.63 11.21 o 1 3 1 452.77 474.07 17.62 o 2 3 1 1212.95 1322.90 38.44 o 3 3 1 87.49 72.07 8.01 o 4 3 1 469.51 427.62 17.62 o 5 3 1 151.31 153.75 12.81 o 6 3 1 1683.91 1798.57 46.45 o 7 3 1 667.59 687.07 24.02 o 8 3 1 15.43 25.63 14.41 o 9 3 1 2972.73 3238.38 96.09 o 10 3 1 83.21 70.47 17.62 o 11 3 1 0.03 -4.80 17.62 o 12 3 1 94.12 83.28 25.63 o 13 3 1 86.38 113.71 27.23 o 14 3 1 131.58 176.17 40.04 o -13 4 1 17.39 44.84 36.84 o -12 4 1 95.13 100.90 27.23 o -11 4 1 604.29 664.65 32.03 o -10 4 1 41.93 14.41 16.02 o -9 4 1 2.12 0.00 19.22 o -8 4 1 1125.54 1196.37 46.45 o -7 4 1 14.64 24.02 11.21 o -6 4 1 674.38 632.62 24.02 o -5 4 1 1925.31 2078.84 76.88 o -4 4 1 401.40 427.62 25.63 o -3 4 1 383.43 368.36 19.22 o -2 4 1 6.71 3.20 11.21 o -1 4 1 4279.07 4409.13 139.34 o 0 4 1 100.43 136.13 11.21 o 1 4 1 26.96 49.65 14.41 o 2 4 1 485.26 509.30 17.62 o 3 4 1 195.90 209.81 14.41 o 4 4 1 119.55 145.74 14.41 o 5 4 1 1302.89 1297.27 43.24 o 6 4 1 392.79 393.99 20.82 o 7 4 1 100.21 76.88 12.81 o 8 4 1 23.90 49.65 14.41 o 9 4 1 95.64 121.72 17.62 o 10 4 1 80.92 57.66 16.02 o 11 4 1 81.56 89.69 24.02 o 12 4 1 0.43 -17.62 19.22 o 13 4 1 167.04 177.77 40.04 o -12 5 1 80.79 94.49 38.44 o -11 5 1 132.50 107.31 25.63 o -10 5 1 7.59 24.02 22.42 o -9 5 1 576.89 552.54 28.83 o -8 5 1 3.88 20.82 17.62 o -7 5 1 229.63 206.60 16.02 o -6 5 1 453.94 448.44 24.02 o -5 5 1 223.48 205.00 19.22 o -4 5 1 7.49 22.42 12.81 o -3 5 1 692.59 683.87 25.63 o -2 5 1 283.33 256.25 17.62 o -1 5 1 13.87 19.22 11.21 o 0 5 1 410.83 413.21 17.62 o 1 5 1 239.04 209.81 17.62 o 2 5 1 661.58 621.41 27.23 o 3 5 1 3094.65 3185.53 121.72 o 4 5 1 340.17 329.92 20.82 o 5 5 1 191.16 172.97 19.22 o 6 5 1 247.66 259.45 19.22 o 7 5 1 690.86 687.07 32.03 o 8 5 1 296.02 285.08 20.82 o 9 5 1 25.14 28.83 16.02 o 10 5 1 82.89 113.71 24.02 o 11 5 1 4.65 -22.42 24.02 o 12 5 1 134.10 121.72 35.23 o -11 6 1 4.39 28.83 30.43 o -10 6 1 24.93 25.63 40.04 o -9 6 1 161.78 161.76 27.23 o -8 6 1 5.44 14.41 22.42 o -7 6 1 265.77 277.07 22.42 o -6 6 1 16.14 4.80 16.02 o -5 6 1 156.46 137.74 20.82 o -4 6 1 2.27 0.00 19.22 o -3 6 1 44.85 54.45 17.62 o -2 6 1 138.64 136.13 17.62 o -1 6 1 88.00 70.47 16.02 o 0 6 1 42.91 48.05 14.41 o 1 6 1 446.99 427.62 20.82 o 2 6 1 419.51 432.42 22.42 o 3 6 1 138.06 147.34 16.02 o 4 6 1 173.04 187.38 19.22 o 5 6 1 13.14 8.01 19.22 o 6 6 1 12.50 24.02 20.82 o 7 6 1 42.66 49.65 19.22 o 8 6 1 36.53 14.41 14.41 o 9 6 1 23.13 41.64 25.63 o 10 6 1 33.51 54.45 33.63 o 11 6 1 601.07 632.62 59.26 o -8 7 1 33.41 57.66 36.84 o -7 7 1 221.56 240.24 32.03 o -6 7 1 265.53 281.88 30.43 o -5 7 1 155.21 203.40 30.43 o -4 7 1 415.03 397.19 30.43 o -3 7 1 581.37 589.38 35.23 o -2 7 1 111.06 118.52 19.22 o -1 7 1 273.49 293.09 24.02 o 0 7 1 105.39 96.09 17.62 o 1 7 1 459.00 494.89 25.63 o 2 7 1 5.27 1.60 17.62 o 3 7 1 613.12 610.20 36.84 o 4 7 1 5.86 -16.02 17.62 o 5 7 1 4.51 6.41 24.02 o 6 7 1 96.89 102.50 27.23 o 7 7 1 5.78 -16.02 27.23 o 8 7 1 41.38 48.05 30.43 o -5 8 1 91.39 54.45 36.84 o -4 8 1 42.13 24.02 30.43 o -3 8 1 93.81 86.48 30.43 o -2 8 1 5.60 -4.80 27.23 o -1 8 1 159.56 164.96 32.03 o 0 8 1 9.07 -4.80 22.42 o 1 8 1 10.10 -1.60 22.42 o 2 8 1 205.16 185.78 27.23 o 3 8 1 4.05 -20.82 24.02 o 4 8 1 51.82 76.88 30.43 o 5 8 1 112.73 166.56 38.44 o -14 0 2 29.32 36.84 32.03 o -12 0 2 0.51 0.00 27.23 o -10 0 2 789.11 719.11 36.84 o -8 0 2 1.64 -16.02 16.02 o -6 0 2 15075.89 15237.36 648.64 o -4 0 2 340.85 389.18 17.62 o -2 0 2 4293.84 3601.94 147.34 o 2 0 2 10547.60 9317.95 384.38 o 4 0 2 3694.17 3422.56 131.33 o 6 0 2 1576.04 1540.71 107.31 o 8 0 2 90.43 70.47 17.62 o 10 0 2 37.36 56.06 16.02 o 12 0 2 160.63 153.75 20.82 o 14 0 2 470.83 488.48 59.26 o -15 1 2 90.10 116.91 40.04 o -14 1 2 177.81 200.20 35.23 o -13 1 2 9.39 -4.80 16.02 o -12 1 2 0.63 12.81 19.22 o -11 1 2 642.98 631.02 28.83 o -10 1 2 102.82 75.27 12.81 o -9 1 2 320.70 334.73 17.62 o -8 1 2 362.51 390.78 17.62 o -7 1 2 511.79 448.44 17.62 o -6 1 2 113.90 78.48 9.61 o -5 1 2 1870.23 1796.96 46.45 o -4 1 2 368.83 381.17 12.81 o -3 1 2 1751.77 1718.49 46.45 o -2 1 2 3019.68 2962.91 100.90 o -1 1 2 17131.29 16484.98 531.72 o 0 1 2 3895.52 3557.09 116.91 o 1 1 2 6294.27 5969.06 163.36 o 2 1 2 145.11 134.53 8.01 o 3 1 2 63.54 73.67 6.41 o 4 1 2 940.27 997.78 32.03 o 5 1 2 3304.83 3348.89 108.91 o 6 1 2 766.33 885.67 33.63 o 7 1 2 427.71 366.76 17.62 o 8 1 2 8.21 22.42 16.02 o 9 1 2 1334.01 1340.52 51.25 o 10 1 2 58.58 57.66 17.62 o 11 1 2 2.72 6.41 19.22 o 12 1 2 718.42 664.65 40.04 o 13 1 2 5.74 -11.21 19.22 o 14 1 2 156.05 208.20 48.05 o 15 1 2 0.02 25.63 46.45 o -14 2 2 5.34 25.63 40.04 o -13 2 2 0.37 -17.62 17.62 o -12 2 2 337.81 355.55 27.23 o -11 2 2 1.30 6.41 20.82 o -10 2 2 241.92 232.23 19.22 o -9 2 2 2.16 17.62 14.41 o -8 2 2 2525.92 2556.11 105.70 o -7 2 2 12.54 20.82 11.21 o -6 2 2 28.07 22.42 11.21 o -5 2 2 53.31 41.64 9.61 o -4 2 2 558.78 605.39 20.82 o -3 2 2 30.43 35.23 8.01 o -2 2 2 4089.56 3995.92 180.98 o -1 2 2 2430.56 2493.65 73.67 o 0 2 2 18860.08 18714.37 610.20 o 1 2 2 684.12 687.07 19.22 o 2 2 2 973.54 952.94 25.63 o 3 2 2 21.91 16.02 6.41 o 4 2 2 134.47 163.36 9.61 o 5 2 2 71.27 105.70 8.01 o 6 2 2 1692.71 1511.88 51.25 o 7 2 2 223.69 198.59 12.81 o 8 2 2 1543.26 1607.98 49.65 o 9 2 2 179.54 161.76 17.62 o 10 2 2 1168.43 1215.59 68.87 o 11 2 2 28.13 22.42 20.82 o 12 2 2 0.00 -1.60 22.42 o 13 2 2 0.02 -11.21 20.82 o 14 2 2 15.50 142.54 54.45 o 15 2 2 19.26 14.41 51.25 o -14 3 2 297.25 241.84 44.84 o -13 3 2 115.02 116.91 44.84 o -12 3 2 125.26 145.74 28.83 o -11 3 2 36.24 52.85 22.42 o -10 3 2 1636.96 1718.49 72.07 o -9 3 2 134.95 140.94 16.02 o -8 3 2 1755.05 1891.46 97.70 o -7 3 2 17.20 6.41 9.61 o -6 3 2 97.62 116.91 11.21 o -5 3 2 1855.04 1829.00 59.26 o -4 3 2 8478.44 9058.49 294.69 o -3 3 2 4046.10 4428.35 188.99 o -2 3 2 7654.77 8147.20 238.63 o -1 3 2 308.26 321.92 16.02 o 0 3 2 2195.25 2351.11 81.68 o 1 3 2 457.37 450.04 33.63 o 2 3 2 1.41 22.42 9.61 o 3 3 2 219.72 248.24 11.21 o 4 3 2 3065.64 3369.71 97.70 o 5 3 2 24.38 17.62 11.21 o 6 3 2 404.41 448.44 17.62 o 7 3 2 1257.10 1159.54 43.24 o 8 3 2 1115.05 1180.36 56.06 o 9 3 2 963.54 988.17 36.84 o 10 3 2 472.88 443.64 24.02 o 11 3 2 4.75 -9.61 14.41 o 12 3 2 10.80 19.22 22.42 o 13 3 2 0.02 -30.43 32.03 o 14 3 2 113.89 129.73 35.23 o -13 4 2 0.21 -36.84 36.84 o -12 4 2 427.15 462.85 44.84 o -11 4 2 99.08 73.67 24.02 o -10 4 2 573.17 555.75 27.23 o -9 4 2 12.17 1.60 11.21 o -8 4 2 19.62 6.41 12.81 o -7 4 2 92.10 83.28 14.41 o -6 4 2 442.32 398.79 17.62 o -5 4 2 44.88 25.63 17.62 o -4 4 2 1184.39 1335.71 46.45 o -3 4 2 0.23 -4.80 12.81 o -2 4 2 301.58 309.10 17.62 o -1 4 2 39.76 60.86 9.61 o 0 4 2 42.51 52.85 9.61 o 1 4 2 1149.66 1338.91 48.05 o 2 4 2 2602.98 2735.49 68.87 o 3 4 2 171.41 131.33 12.81 o 4 4 2 787.60 839.22 30.43 o 5 4 2 832.87 882.47 38.44 o 6 4 2 922.69 1023.40 41.64 o 7 4 2 20.10 1.60 11.21 o 8 4 2 24.88 22.42 14.41 o 9 4 2 649.26 613.40 30.43 o 10 4 2 534.94 536.53 33.63 o 11 4 2 15.23 24.02 19.22 o 12 4 2 821.66 861.65 49.65 o 13 4 2 91.51 96.09 48.05 o -12 5 2 1.15 70.47 40.04 o 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