#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:01:49 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180945 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/25/2202533.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_2202533_Fobs loop_ _publ_author_name 'Barnes, John C.' _publ_section_title ; Benzylammonium hydrogen oxalate hemihydrate ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o931 _journal_page_last o933 _journal_volume 59 _journal_year 2003 _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 96.830 _cell_angle_gamma 90.000 _cell_length_a 21.7449 _cell_length_b 5.6370 _cell_length_c 16.4499 _exptl_crystal_F_000 872.00 _reflns_d_resolution_high 0.7706 _cod_data_source_file cm6043Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' src78' _shelx_refln_list_code 4 _shelx_f_calc_maximum 145.49 _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 4947.45 4562.02 175.73 o 10 0 0 5729.02 5643.20 224.00 o 12 0 0 1142.71 1158.45 39.99 o 14 0 0 8225.38 8280.04 215.29 o 16 0 0 1046.64 1160.28 38.93 o 18 0 0 6475.87 6809.05 231.77 o 20 0 0 2499.16 2653.57 102.51 o 22 0 0 54.39 54.60 6.84 o 24 0 0 186.36 175.71 22.61 o 26 0 0 65.12 55.90 8.97 o 28 0 0 75.56 86.87 14.78 o 1 1 0 4.12 20.60 7.02 o 3 1 0 4280.82 3995.64 101.58 o 5 1 0 153.86 140.85 4.48 o 7 1 0 4.34 6.47 2.77 o 9 1 0 109.82 115.49 4.16 o 11 1 0 811.46 760.89 16.47 o 13 1 0 1425.83 1520.90 45.06 o 15 1 0 1088.46 1089.37 24.02 o 17 1 0 68.93 54.19 4.83 o 19 1 0 220.47 206.94 7.98 o 21 1 0 0.83 -0.62 2.51 o 23 1 0 0.04 -3.05 3.05 o 25 1 0 18.09 19.81 3.99 o 27 1 0 50.84 45.65 8.67 o 0 2 0 2654.44 2444.43 101.03 o 2 2 0 769.82 780.35 26.06 o 4 2 0 3.45 1.65 1.85 o 6 2 0 1350.63 1423.19 33.24 o 8 2 0 761.70 713.55 16.38 o 10 2 0 3050.49 3116.31 63.32 o 12 2 0 190.70 169.09 6.15 o 14 2 0 1270.84 1333.83 32.17 o 16 2 0 14.98 18.98 2.61 o 18 2 0 11.11 9.98 4.51 o 20 2 0 241.12 238.68 11.92 o 22 2 0 121.20 108.00 6.90 o 24 2 0 22.47 38.10 5.41 o 26 2 0 36.07 25.20 5.28 o 1 3 0 75.71 113.22 3.37 o 3 3 0 225.05 212.64 5.94 o 5 3 0 218.59 201.23 6.55 o 7 3 0 79.51 73.44 4.08 o 9 3 0 4.98 9.60 1.87 o 11 3 0 61.84 63.01 3.74 o 13 3 0 144.47 152.61 6.27 o 15 3 0 94.65 75.06 6.28 o 17 3 0 221.72 166.62 11.23 o 19 3 0 78.18 71.80 5.85 o 21 3 0 18.44 14.19 3.40 o 23 3 0 2.46 3.43 5.11 o 25 3 0 11.29 17.02 4.21 o 0 4 0 295.30 281.02 10.12 o 2 4 0 491.41 516.74 14.34 o 4 4 0 65.76 56.13 2.82 o 6 4 0 549.92 557.51 15.00 o 8 4 0 331.08 309.34 9.22 o 10 4 0 286.40 291.35 9.46 o 12 4 0 761.64 774.68 23.73 o 14 4 0 1.79 6.38 2.28 o 16 4 0 22.74 14.55 3.26 o 18 4 0 11.03 14.40 3.61 o 20 4 0 23.55 27.33 7.25 o 22 4 0 17.55 15.14 4.66 o 1 5 0 2583.51 2439.77 94.68 o 3 5 0 149.73 151.58 7.20 o 5 5 0 184.49 149.40 6.45 o 7 5 0 2760.09 2759.89 70.58 o 9 5 0 1367.05 1387.39 40.68 o 11 5 0 73.69 64.59 6.76 o 13 5 0 848.60 876.40 30.94 o 15 5 0 9.81 12.36 3.07 o 17 5 0 391.23 377.28 19.00 o 19 5 0 40.35 40.83 6.32 o 0 6 0 865.00 841.15 53.92 o 2 6 0 288.07 290.74 12.62 o 4 6 0 76.27 75.66 4.94 o 6 6 0 62.05 58.29 6.53 o 8 6 0 45.62 54.96 5.06 o 10 6 0 96.93 108.34 6.70 o 12 6 0 30.43 22.90 4.97 o 14 6 0 4.00 0.98 3.28 o 16 6 0 26.73 37.99 7.88 o 1 7 0 32.63 40.44 6.39 o 3 7 0 17.79 37.07 6.36 o 5 7 0 3.44 6.11 8.57 o 7 7 0 5.67 2.41 16.86 o -27 1 1 9.15 12.84 5.41 o -25 1 1 1.26 4.23 3.55 o -23 1 1 343.70 348.20 13.57 o -21 1 1 533.99 561.54 21.75 o -19 1 1 195.61 187.59 6.53 o -17 1 1 397.81 381.88 13.12 o -15 1 1 0.40 1.18 1.96 o -13 1 1 145.85 132.42 10.36 o -11 1 1 1390.76 1376.75 30.89 o -9 1 1 259.40 285.07 6.86 o -7 1 1 5950.82 6513.66 167.75 o -5 1 1 7953.93 7730.74 165.21 o -3 1 1 4043.94 3997.85 129.41 o -1 1 1 9715.83 8794.49 213.81 o 1 1 1 6350.58 5977.94 121.03 o 3 1 1 372.71 411.14 9.16 o 5 1 1 1575.13 1486.74 34.02 o 7 1 1 0.44 2.55 1.65 o 9 1 1 2482.31 2558.73 55.64 o 11 1 1 4459.24 4825.55 95.34 o 13 1 1 1595.33 1545.89 34.59 o 15 1 1 315.61 339.87 8.44 o 17 1 1 913.41 902.47 22.40 o 19 1 1 83.50 90.74 6.10 o 21 1 1 84.24 70.84 5.10 o 23 1 1 39.18 33.36 3.49 o 25 1 1 11.20 10.99 3.88 o 27 1 1 77.08 92.98 8.35 o -26 2 1 232.76 254.83 23.42 o -24 2 1 29.37 20.40 5.03 o -22 2 1 115.31 108.85 6.07 o -20 2 1 285.97 284.21 18.61 o -18 2 1 331.17 339.31 11.91 o -16 2 1 278.62 293.02 9.96 o -14 2 1 30.15 20.70 2.75 o -12 2 1 3964.93 3859.60 81.68 o -10 2 1 9087.38 9144.34 179.08 o -8 2 1 4004.93 4121.13 93.38 o -6 2 1 3163.87 3147.17 70.04 o -4 2 1 7374.88 7001.29 172.41 o -2 2 1 5738.36 5265.39 108.69 o 0 2 1 1810.25 1823.88 32.40 o 2 2 1 7678.25 7640.08 183.12 o 4 2 1 7363.50 7083.04 168.77 o 6 2 1 2498.37 2284.26 44.77 o 8 2 1 130.77 184.06 6.34 o 10 2 1 961.45 931.32 24.57 o 12 2 1 1174.48 1233.01 39.87 o 14 2 1 198.52 217.25 7.40 o 16 2 1 535.17 499.16 16.98 o 18 2 1 504.69 532.46 18.53 o 20 2 1 12.43 16.84 3.51 o 22 2 1 47.30 42.84 6.31 o 24 2 1 20.28 17.95 6.28 o 26 2 1 19.61 17.04 6.98 o -25 3 1 3.82 7.33 8.05 o -23 3 1 172.86 175.21 14.39 o -21 3 1 1.22 2.10 2.35 o -19 3 1 689.48 697.25 40.12 o -17 3 1 91.92 82.68 9.04 o -15 3 1 505.37 527.07 18.92 o -13 3 1 22.39 25.65 3.23 o -11 3 1 841.25 861.90 20.58 o -9 3 1 1165.31 1148.03 29.14 o -7 3 1 203.73 210.80 5.43 o -5 3 1 1322.96 1480.92 32.69 o -3 3 1 19.63 18.50 3.51 o -1 3 1 3407.99 3471.75 63.59 o 1 3 1 662.57 571.93 11.28 o 3 3 1 3092.12 2804.13 53.34 o 5 3 1 1918.44 1838.58 43.86 o 7 3 1 12.75 23.26 3.32 o 9 3 1 212.03 205.63 6.58 o 11 3 1 220.48 212.18 6.21 o 13 3 1 11.26 8.67 2.44 o 15 3 1 85.13 65.50 3.69 o 17 3 1 207.70 164.08 10.62 o 19 3 1 122.15 125.42 7.68 o 21 3 1 208.21 231.17 17.47 o 23 3 1 93.42 86.66 9.08 o 25 3 1 56.44 61.35 13.93 o -22 4 1 53.61 51.88 7.05 o -20 4 1 3.72 0.20 4.05 o -18 4 1 133.92 121.28 6.59 o -16 4 1 14.10 24.76 4.23 o -14 4 1 31.74 33.10 3.35 o -12 4 1 345.36 334.06 11.09 o -10 4 1 1378.39 1380.76 37.21 o -8 4 1 2487.72 2554.55 53.96 o -6 4 1 1656.65 1633.00 51.01 o -4 4 1 0.02 6.11 2.86 o -2 4 1 1326.13 1315.10 28.51 o 0 4 1 2.09 7.41 1.41 o 2 4 1 765.35 732.06 14.97 o 4 4 1 1226.61 1188.54 49.73 o 6 4 1 607.59 542.45 14.74 o 8 4 1 674.77 623.60 16.15 o 10 4 1 4.03 5.11 1.98 o 12 4 1 1698.78 1688.74 49.64 o 14 4 1 32.12 25.74 3.00 o 16 4 1 11.10 7.35 4.50 o 18 4 1 199.48 184.68 10.08 o 20 4 1 63.65 62.31 6.46 o 22 4 1 12.60 2.47 5.23 o -19 5 1 8.35 8.35 3.90 o -17 5 1 296.93 288.44 17.70 o -15 5 1 0.15 1.61 3.16 o -13 5 1 5.07 6.36 3.09 o -11 5 1 0.86 2.90 2.94 o -9 5 1 696.70 748.06 20.52 o -7 5 1 18.35 25.93 2.76 o -5 5 1 720.15 735.19 37.92 o -3 5 1 165.35 164.58 5.04 o -1 5 1 194.98 182.46 7.10 o 1 5 1 281.70 287.68 7.95 o 3 5 1 91.32 96.32 4.60 o 5 5 1 3.09 7.07 2.94 o 7 5 1 319.97 316.60 10.50 o 9 5 1 6.59 10.70 2.34 o 11 5 1 53.67 52.86 4.52 o 13 5 1 690.26 710.74 29.15 o 15 5 1 121.65 151.57 9.75 o 17 5 1 58.84 60.83 6.79 o 19 5 1 2.60 7.93 5.31 o -16 6 1 167.56 203.61 18.23 o -14 6 1 15.70 17.22 5.06 o -12 6 1 127.06 138.92 10.71 o -10 6 1 134.15 158.02 14.96 o -8 6 1 18.39 19.83 5.46 o -6 6 1 0.14 -0.12 1.66 o -4 6 1 507.80 537.64 18.10 o -2 6 1 54.46 48.62 3.32 o 0 6 1 80.76 76.03 5.80 o 2 6 1 33.33 29.01 4.67 o 4 6 1 1.74 2.27 2.90 o 6 6 1 90.57 87.34 5.53 o 8 6 1 13.69 15.62 3.15 o 10 6 1 34.42 35.60 5.06 o 12 6 1 1.27 4.12 3.36 o 14 6 1 96.72 104.52 28.30 o -7 7 1 447.54 485.86 62.30 o -5 7 1 294.87 334.17 19.85 o -3 7 1 822.92 989.74 60.59 o -1 7 1 9.74 12.41 4.97 o 1 7 1 382.14 499.96 22.63 o 3 7 1 1017.27 1147.14 73.29 o 5 7 1 426.62 457.17 34.95 o 7 7 1 170.75 158.40 35.34 o -28 0 2 133.70 146.63 12.58 o -26 0 2 7.22 15.42 7.71 o -24 0 2 925.45 996.64 61.04 o -22 0 2 118.39 115.32 6.44 o -20 0 2 2570.35 2583.41 112.80 o -18 0 2 224.11 219.35 13.29 o -16 0 2 2252.21 2536.33 73.47 o -14 0 2 3753.24 3844.85 92.98 o -12 0 2 680.36 771.22 22.18 o -10 0 2 2669.32 2579.53 73.99 o -8 0 2 21166.83 19114.35 892.93 o -6 0 2 10272.01 9159.20 293.90 o -4 0 2 11502.92 11258.90 507.13 o 2 0 2 10391.36 7395.86 1077.89 o 8 0 2 8774.66 8737.04 262.75 o 10 0 2 21.49 27.72 3.96 o 12 0 2 7485.49 7932.07 278.13 o 14 0 2 5450.94 5647.57 185.52 o 16 0 2 59.17 62.01 4.48 o 18 0 2 2523.43 2634.84 99.59 o 20 0 2 0.31 10.12 5.26 o 22 0 2 1242.96 1306.57 75.95 o 24 0 2 4.79 6.39 8.06 o 26 0 2 155.42 137.07 16.58 o -27 1 2 64.93 74.00 6.81 o -25 1 2 8.93 3.89 2.74 o -23 1 2 398.98 410.91 17.54 o -21 1 2 105.01 108.33 6.53 o -19 1 2 95.55 91.25 4.76 o -17 1 2 5.07 6.71 2.53 o -15 1 2 262.96 241.49 8.20 o -13 1 2 684.26 713.38 16.23 o -11 1 2 3.76 0.56 1.68 o -9 1 2 2444.98 2637.88 53.62 o -7 1 2 75.30 87.11 3.94 o -5 1 2 4873.15 4936.86 141.57 o -3 1 2 6913.83 6151.89 169.47 o -1 1 2 6268.87 5680.59 137.43 o 1 1 2 327.42 294.32 7.00 o 3 1 2 7037.90 6368.65 126.06 o 5 1 2 10611.00 9705.18 213.61 o 7 1 2 3080.22 2982.62 65.07 o 9 1 2 1933.34 1867.10 38.22 o 11 1 2 72.69 100.82 3.94 o 13 1 2 43.92 66.11 3.76 o 15 1 2 730.23 771.46 17.99 o 17 1 2 214.59 214.24 6.45 o 19 1 2 587.97 587.57 18.70 o 21 1 2 633.88 606.19 27.22 o 23 1 2 209.37 232.64 12.49 o 25 1 2 0.15 3.85 3.68 o 27 1 2 45.62 38.73 5.00 o -26 2 2 57.39 57.41 7.15 o -24 2 2 1.30 2.73 2.59 o -22 2 2 117.76 108.37 5.42 o -20 2 2 692.09 688.76 23.64 o -18 2 2 196.01 168.55 6.65 o -16 2 2 614.91 571.16 22.14 o -14 2 2 686.67 704.15 16.15 o -12 2 2 4777.59 5055.56 102.49 o -10 2 2 1219.35 1329.16 35.09 o -8 2 2 927.55 832.49 36.05 o -6 2 2 11588.72 11636.37 286.06 o -4 2 2 12731.16 12161.37 310.27 o -2 2 2 4169.98 3958.79 90.03 o 0 2 2 372.76 396.25 9.16 o 2 2 2 15706.14 15270.96 460.56 o 4 2 2 2455.46 2323.39 76.55 o 6 2 2 4844.71 4915.94 109.61 o 8 2 2 5088.63 5362.48 115.34 o 10 2 2 44.04 30.69 3.59 o 12 2 2 877.42 933.37 25.10 o 14 2 2 224.45 240.45 7.60 o 16 2 2 281.62 252.47 8.24 o 18 2 2 147.27 134.96 6.45 o 20 2 2 53.91 49.66 4.24 o 22 2 2 1.45 1.10 3.58 o 24 2 2 207.76 194.10 17.11 o 26 2 2 26.53 22.67 10.92 o -25 3 2 54.53 57.34 9.83 o -23 3 2 42.19 44.92 8.48 o -21 3 2 48.56 43.87 5.54 o -19 3 2 55.72 59.32 5.35 o -17 3 2 0.22 -0.66 3.96 o -15 3 2 63.67 82.92 5.74 o -13 3 2 290.42 289.75 10.70 o -11 3 2 1597.56 1571.40 36.50 o -9 3 2 427.09 409.57 9.52 o -7 3 2 117.34 111.75 4.62 o -5 3 2 3002.84 3005.85 58.24 o -3 3 2 31.79 45.01 4.48 o -1 3 2 531.74 534.72 13.23 o 1 3 2 2127.25 2107.16 38.91 o 3 3 2 59.71 54.36 2.89 o 5 3 2 33.90 29.88 2.29 o 7 3 2 1.42 1.58 2.21 o 9 3 2 946.10 952.85 30.41 o 11 3 2 11.07 13.43 2.52 o 13 3 2 0.00 3.07 1.80 o 15 3 2 145.03 144.20 6.11 o 17 3 2 80.83 70.49 4.35 o 19 3 2 23.83 15.03 2.86 o 21 3 2 123.14 104.27 11.41 o 23 3 2 0.32 2.23 4.25 o 25 3 2 10.12 24.10 4.59 o -22 4 2 0.61 1.42 4.45 o -20 4 2 16.15 23.55 7.40 o -18 4 2 21.71 32.72 7.60 o -16 4 2 11.08 11.30 3.20 o -14 4 2 96.49 115.90 5.68 o -12 4 2 9.96 9.49 2.53 o -10 4 2 392.50 414.99 13.48 o -8 4 2 1161.33 1084.41 27.82 o -6 4 2 881.32 877.74 28.55 o -4 4 2 707.98 678.12 18.61 o -2 4 2 510.56 447.68 14.96 o 0 4 2 17.29 16.94 2.23 o 2 4 2 279.34 270.89 6.98 o 4 4 2 572.96 522.59 14.80 o 6 4 2 142.05 143.05 4.88 o 8 4 2 924.03 959.51 24.09 o 10 4 2 385.16 394.12 11.32 o 12 4 2 323.58 290.55 9.75 o 14 4 2 480.10 488.96 20.69 o 16 4 2 420.17 425.92 23.52 o 18 4 2 34.15 27.43 3.73 o 20 4 2 31.63 27.24 5.62 o 22 4 2 51.36 59.72 10.83 o -19 5 2 1.21 4.23 3.59 o -17 5 2 266.95 234.29 12.79 o -15 5 2 980.14 1106.75 48.68 o -13 5 2 1.00 7.81 8.29 o -11 5 2 50.33 41.73 4.51 o -9 5 2 99.72 84.63 7.48 o -7 5 2 1135.04 1107.53 44.10 o -5 5 2 419.99 384.22 13.23 o -3 5 2 1412.07 1293.12 47.71 o -1 5 2 1088.61 1032.09 34.74 o 1 5 2 229.11 222.80 7.87 o 3 5 2 16.22 14.42 2.79 o 5 5 2 2394.81 2340.85 65.78 o 7 5 2 47.32 41.40 4.06 o 9 5 2 70.03 64.99 5.37 o 11 5 2 189.26 158.34 7.98 o 13 5 2 1031.31 1002.27 52.98 o 15 5 2 155.86 156.74 12.27 o 17 5 2 81.47 77.76 7.77 o 19 5 2 128.66 128.60 19.28 o -16 6 2 33.57 41.32 5.48 o -14 6 2 0.08 0.92 3.14 o -12 6 2 16.90 11.00 4.40 o -10 6 2 24.48 30.80 5.38 o -8 6 2 8.55 4.69 2.37 o -6 6 2 0.11 0.46 2.51 o -4 6 2 40.89 25.22 6.32 o -2 6 2 66.16 58.53 4.84 o 0 6 2 2.28 7.73 4.49 o 2 6 2 0.51 2.96 1.48 o 4 6 2 53.83 53.68 7.20 o 6 6 2 87.92 86.24 5.19 o 8 6 2 152.83 174.50 16.98 o 10 6 2 58.42 61.91 4.97 o 12 6 2 2.09 4.24 3.46 o 14 6 2 2.19 1.62 4.36 o -7 7 2 7.89 9.65 9.65 o -5 7 2 21.00 28.67 5.85 o -3 7 2 132.77 126.02 33.44 o -1 7 2 79.90 89.24 9.50 o 1 7 2 15.20 11.29 3.59 o 3 7 2 118.54 100.69 14.74 o 5 7 2 287.69 277.82 19.73 o 7 7 2 65.63 76.75 12.00 o -27 1 3 13.64 17.08 13.65 o -25 1 3 143.87 149.30 9.70 o -23 1 3 135.87 152.69 7.55 o -21 1 3 17.93 16.97 2.74 o -19 1 3 43.33 50.19 3.48 o -17 1 3 326.79 317.75 10.23 o -15 1 3 1004.10 997.33 24.89 o -13 1 3 106.04 126.91 5.95 o -11 1 3 1346.21 1437.00 32.34 o -9 1 3 1929.00 2051.03 47.53 o -7 1 3 5385.66 5551.91 122.70 o -5 1 3 7361.64 7133.44 184.41 o -3 1 3 549.46 557.60 17.76 o -1 1 3 12831.49 12241.73 262.80 o 1 1 3 900.52 830.18 23.68 o 3 1 3 39.49 27.93 2.69 o 5 1 3 43.07 63.00 2.98 o 7 1 3 5301.30 5614.34 133.74 o 9 1 3 148.50 173.69 5.40 o 11 1 3 11.42 15.89 2.28 o 13 1 3 310.39 305.10 7.44 o 15 1 3 16.50 26.23 3.08 o 17 1 3 2429.83 2501.27 69.65 o 19 1 3 32.87 35.10 3.17 o 21 1 3 173.65 166.52 7.75 o 23 1 3 14.85 13.68 5.41 o 25 1 3 136.11 143.64 10.95 o -26 2 3 123.34 106.37 8.98 o -24 2 3 87.76 100.87 6.11 o -22 2 3 9.24 12.35 2.75 o -20 2 3 57.98 58.99 7.82 o -18 2 3 963.83 959.50 35.63 o -16 2 3 357.80 395.11 11.81 o -14 2 3 17.82 16.96 3.11 o -12 2 3 47.42 68.16 4.28 o -10 2 3 129.00 123.10 4.81 o -8 2 3 74.11 99.26 4.23 o -6 2 3 340.88 344.43 8.46 o -4 2 3 5399.67 5493.11 137.89 o -2 2 3 232.55 194.26 7.01 o 0 2 3 1603.89 1511.11 36.86 o 2 2 3 1891.14 1965.81 38.54 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