#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:16:17 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180992 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/72/2207247.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_2207247_Fobs loop_ _publ_author_name 'Muthamizhchelvan, Chellamuthu' 'Saminathan, Kolandaivelu' 'SethuSankar, Krishnan' 'Sivakumar, Kandasamy' _publ_section_title ; Cyclohexylammonium picrate ; _journal_coeditor_code HG6239 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3605 _journal_page_last o3607 _journal_volume 61 _journal_year 2005 _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 128.484 _cell_angle_gamma 90.000 _cell_length_a 23.5430 _cell_length_b 8.7177 _cell_length_c 18.6177 _exptl_crystal_F_000 1376.00 _reflns_d_resolution_high 0.8416 _cod_data_source_file hg6239Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ks09 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 480.90 _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 2 0 0 26008.94 25247.00 97.05 o 4 0 0 940.95 883.48 25.69 o 6 0 0 227.15 182.69 12.85 o 8 0 0 4846.72 5584.91 95.63 o 10 0 0 50.41 38.54 22.84 o 12 0 0 2215.23 2180.87 68.51 o 14 0 0 19.61 74.22 28.55 o 16 0 0 2.25 -27.12 38.54 o 18 0 0 11.19 -8.56 44.25 o 20 0 0 4.97 37.11 45.67 o 1 1 0 671.40 528.09 17.13 o 3 1 0 412.04 329.70 11.42 o 5 1 0 47408.34 44673.59 214.09 o 7 1 0 3138.31 2818.86 65.65 o 9 1 0 260.90 371.09 19.98 o 11 1 0 1768.26 1584.27 47.10 o 13 1 0 111.44 166.99 19.98 o 15 1 0 1.64 -9.99 37.11 o 17 1 0 406.45 379.65 31.40 o 19 1 0 44.32 77.07 44.25 o 21 1 0 4.80 -49.95 49.95 o 0 2 0 423.48 528.09 17.13 o 2 2 0 1642.15 1669.91 41.39 o 4 2 0 2139.02 1993.90 49.95 o 6 2 0 3985.16 3833.65 75.65 o 8 2 0 753.57 637.99 21.41 o 10 2 0 2886.82 2838.84 81.35 o 12 2 0 4779.37 4964.05 119.89 o 14 2 0 346.81 306.86 25.69 o 16 2 0 341.29 262.62 25.69 o 18 2 0 24.77 8.56 39.96 o 20 2 0 7.85 32.83 42.82 o 1 3 0 11816.76 11894.88 122.75 o 3 3 0 12704.28 13392.08 135.59 o 5 3 0 6069.69 6048.77 99.91 o 7 3 0 38.44 44.25 22.84 o 9 3 0 64.38 68.51 15.70 o 11 3 0 1143.52 1161.80 34.25 o 13 3 0 1516.49 1464.38 44.25 o 15 3 0 259.52 265.47 25.69 o 17 3 0 2.86 35.68 38.54 o 19 3 0 0.05 -45.67 45.67 o 0 4 0 27006.52 27868.90 215.52 o 2 4 0 20147.59 20703.99 189.83 o 4 4 0 181.61 179.84 15.70 o 6 4 0 1536.43 1517.19 47.10 o 8 4 0 38.70 34.25 31.40 o 10 4 0 1261.08 1221.74 35.68 o 12 4 0 110.69 151.29 19.98 o 14 4 0 13.65 14.27 37.11 o 16 4 0 1.09 -8.56 41.39 o 18 4 0 7.14 8.56 44.25 o 20 4 0 69.36 97.05 45.67 o 1 5 0 20.90 5.71 24.26 o 3 5 0 1413.94 1414.43 44.25 o 5 5 0 140.60 129.88 17.13 o 7 5 0 471.57 442.45 24.26 o 9 5 0 1.64 -22.84 28.55 o 11 5 0 619.14 560.92 29.97 o 13 5 0 0.41 -21.41 35.68 o 15 5 0 128.73 129.88 51.38 o 17 5 0 64.96 122.75 48.53 o 19 5 0 29.66 51.38 42.82 o 0 6 0 2516.25 2579.08 78.50 o 2 6 0 1805.20 1702.73 52.81 o 4 6 0 1703.38 1731.28 49.95 o 6 6 0 370.33 332.55 25.69 o 8 6 0 378.46 389.65 28.55 o 10 6 0 2992.88 2958.73 88.49 o 12 6 0 3237.23 3252.75 98.48 o 14 6 0 144.38 144.15 51.38 o 16 6 0 177.28 117.04 51.38 o 1 7 0 2434.46 2387.82 74.22 o 3 7 0 0.60 34.25 27.12 o 5 7 0 74.91 55.66 37.11 o 7 7 0 925.63 794.99 35.68 o 9 7 0 420.44 448.16 31.40 o 11 7 0 75.23 15.70 47.10 o 13 7 0 83.61 94.20 49.95 o 15 7 0 38.75 4.28 51.38 o 0 8 0 333.14 238.35 25.69 o 2 8 0 855.67 776.44 37.11 o 4 8 0 13.26 15.70 38.54 o 6 8 0 50.05 55.66 31.40 o 8 8 0 0.86 49.95 39.96 o 10 8 0 5.27 22.84 38.54 o 12 8 0 117.15 101.34 44.25 o 1 9 0 11.86 68.51 42.82 o 3 9 0 304.65 309.72 28.55 o 5 9 0 356.09 319.71 31.40 o 7 9 0 149.91 181.26 55.66 o 9 9 0 68.47 58.52 51.38 o 0 10 0 72.59 -14.27 54.24 o 2 10 0 133.40 164.14 52.81 o 4 10 0 2.74 9.99 47.10 o -21 1 1 0.20 -51.38 51.38 o -19 1 1 83.43 37.11 41.39 o -17 1 1 783.64 723.63 34.25 o -15 1 1 96.89 101.34 19.98 o -13 1 1 986.26 1123.26 35.68 o -11 1 1 590.59 683.66 25.69 o -9 1 1 9818.80 10116.50 131.31 o -7 1 1 6754.53 6979.36 95.63 o -5 1 1 3974.31 3743.73 59.95 o -3 1 1 3477.80 3158.55 45.67 o -1 1 1 7723.42 7491.75 58.52 o 1 1 1 11740.34 11051.36 78.50 o 3 1 1 3551.83 3275.59 54.24 o 5 1 1 7734.44 6889.44 92.77 o 7 1 1 5964.31 5733.35 98.48 o 9 1 1 1843.52 1722.72 49.95 o 11 1 1 2262.18 2387.82 71.36 o 13 1 1 83.11 94.20 32.83 o 15 1 1 5.64 -12.85 32.83 o 17 1 1 3.28 -24.26 42.82 o 19 1 1 13.53 -12.85 48.53 o -22 2 1 50.01 138.45 48.53 o -20 2 1 23.05 -31.40 39.96 o -18 2 1 63.20 137.02 24.26 o -16 2 1 137.24 224.08 25.69 o -14 2 1 63.01 105.62 37.11 o -12 2 1 5782.09 5469.30 119.89 o -10 2 1 1251.25 1315.94 39.96 o -8 2 1 46.55 22.84 21.41 o -6 2 1 1003.56 1016.22 31.40 o -4 2 1 3057.17 2808.87 55.66 o -2 2 1 22262.78 21142.17 134.16 o 0 2 1 8711.98 8240.38 59.54 o 2 2 1 2190.25 2209.42 48.53 o 4 2 1 13251.33 13641.86 129.88 o 6 2 1 15394.30 15317.47 157.00 o 8 2 1 4464.05 4738.54 98.48 o 10 2 1 86.15 87.06 32.83 o 12 2 1 6.58 -35.68 35.68 o 14 2 1 85.12 102.76 21.41 o 16 2 1 11.80 52.81 35.68 o 18 2 1 29.23 48.53 38.54 o 20 2 1 40.77 69.94 44.25 o -21 3 1 22.00 64.23 42.82 o -19 3 1 0.10 21.41 38.54 o -17 3 1 481.71 538.08 34.25 o -15 3 1 14.98 -12.85 38.54 o -13 3 1 8.56 -37.11 37.11 o -11 3 1 19.48 21.41 31.40 o -9 3 1 203.80 212.66 15.70 o -7 3 1 546.64 525.24 19.98 o -5 3 1 81.74 77.07 24.26 o -3 3 1 2266.87 2609.05 61.37 o -1 3 1 580.45 588.04 18.55 o 1 3 1 51.76 54.24 21.41 o 3 3 1 883.51 760.74 24.26 o 5 3 1 476.33 289.74 15.70 o 7 3 1 1106.01 964.84 29.97 o 9 3 1 24.91 37.11 28.55 o 11 3 1 2392.78 2696.11 81.35 o 13 3 1 47.20 54.24 34.25 o 15 3 1 220.50 264.05 27.12 o 17 3 1 15.58 97.05 44.25 o 19 3 1 34.13 87.06 55.66 o -20 4 1 16.38 0.00 42.82 o -18 4 1 3.43 8.56 41.39 o -16 4 1 5.31 -45.67 45.67 o -14 4 1 835.71 750.74 34.25 o -12 4 1 897.71 1151.81 37.11 o -10 4 1 1.06 17.13 25.69 o -8 4 1 41.52 11.42 25.69 o -6 4 1 681.72 573.76 22.84 o -4 4 1 8.27 21.41 24.26 o -2 4 1 2771.80 2657.58 71.36 o 0 4 1 2868.90 3313.85 55.00 o 2 4 1 1996.65 1741.27 51.38 o 4 4 1 50.56 45.67 22.84 o 6 4 1 427.83 308.29 19.98 o 8 4 1 0.22 14.27 28.55 o 10 4 1 1372.94 1408.72 44.25 o 12 4 1 25.31 79.93 38.54 o 14 4 1 710.09 568.05 35.68 o 16 4 1 2.47 71.36 42.82 o 18 4 1 10.51 -14.27 47.10 o -19 5 1 167.43 194.11 29.97 o -17 5 1 392.78 466.72 37.11 o -15 5 1 280.90 301.15 29.97 o -13 5 1 190.21 89.92 48.53 o -11 5 1 763.12 726.48 32.83 o -9 5 1 371.55 312.57 24.26 o -7 5 1 2190.71 2038.14 59.95 o -5 5 1 50.89 125.60 17.13 o -3 5 1 9.82 2.85 24.26 o -1 5 1 708.95 922.02 27.12 o 1 5 1 32.61 38.54 24.26 o 3 5 1 1001.65 1254.57 37.11 o 5 5 1 1380.15 1377.32 39.96 o 7 5 1 114.02 77.07 31.40 o 9 5 1 150.22 202.67 22.84 o 11 5 1 190.40 266.90 25.69 o 13 5 1 1653.36 1949.65 59.95 o 15 5 1 1.79 -29.97 41.39 o 17 5 1 2.45 9.99 44.25 o -18 6 1 7.33 29.97 45.67 o -16 6 1 109.31 72.79 48.53 o -14 6 1 437.35 469.57 35.68 o -12 6 1 418.96 413.91 31.40 o -10 6 1 33.16 0.00 38.54 o -8 6 1 7.00 2.85 34.25 o -6 6 1 4.29 -2.85 27.12 o -4 6 1 496.81 466.72 27.12 o -2 6 1 1291.01 1358.76 41.39 o 0 6 1 5.78 6.42 22.12 o 2 6 1 38.15 94.20 31.40 o 4 6 1 225.53 121.32 39.96 o 6 6 1 463.84 505.25 28.55 o 8 6 1 2192.10 2377.83 69.94 o 10 6 1 326.85 284.03 25.69 o 12 6 1 66.28 15.70 42.82 o 14 6 1 421.21 510.96 37.11 o 16 6 1 6.99 39.96 45.67 o -15 7 1 79.06 132.74 45.67 o -13 7 1 266.34 218.37 29.97 o -11 7 1 488.02 449.59 35.68 o -9 7 1 478.51 436.74 31.40 o -7 7 1 457.05 426.75 28.55 o -5 7 1 23.64 -37.11 37.11 o -3 7 1 802.24 809.26 34.25 o -1 7 1 787.02 756.45 32.83 o 1 7 1 397.59 415.34 27.12 o 3 7 1 60.11 22.84 38.54 o 5 7 1 11.76 44.25 32.83 o 7 7 1 443.02 461.01 29.97 o 9 7 1 10.85 -44.25 44.25 o 11 7 1 1295.34 1214.61 48.53 o 13 7 1 11.26 -4.28 42.82 o 15 7 1 8.34 -41.39 49.95 o -14 8 1 2.04 -25.69 45.67 o -12 8 1 70.80 -8.56 49.95 o -10 8 1 149.10 138.45 54.24 o -8 8 1 93.60 122.75 39.96 o -6 8 1 153.97 74.22 47.10 o -4 8 1 64.50 52.81 44.25 o -2 8 1 434.88 461.01 31.40 o 0 8 1 80.83 86.97 30.08 o 2 8 1 197.78 62.80 49.95 o 4 8 1 13.56 22.84 42.82 o 6 8 1 13.60 52.81 38.54 o 8 8 1 165.70 149.86 28.55 o 10 8 1 7.18 32.83 34.25 o 12 8 1 44.46 29.97 47.10 o -11 9 1 33.73 19.98 44.25 o -9 9 1 1.26 9.99 45.67 o -7 9 1 124.48 162.71 28.55 o -5 9 1 149.91 154.15 49.95 o -3 9 1 31.87 0.00 44.25 o -1 9 1 426.11 346.83 31.40 o 1 9 1 85.04 132.74 48.53 o 3 9 1 0.86 69.94 32.83 o 5 9 1 1.71 -4.28 39.96 o 7 9 1 13.88 32.83 47.10 o 9 9 1 68.32 125.60 51.38 o -6 10 1 10.01 -41.39 52.81 o -4 10 1 5.98 5.71 47.10 o -2 10 1 24.51 59.95 44.25 o 0 10 1 14.92 28.67 34.72 o 2 10 1 15.68 35.68 51.38 o 4 10 1 4.21 -9.99 52.81 o -22 0 2 39.85 52.81 51.38 o -20 0 2 69.95 32.83 48.53 o -18 0 2 36.99 -14.27 41.39 o -16 0 2 728.52 538.08 28.55 o -14 0 2 43.51 7.14 34.25 o -12 0 2 11604.37 13290.75 172.70 o -10 0 2 748.33 732.19 22.84 o -8 0 2 6696.01 7417.53 99.91 o -6 0 2 231268.02 206530.41 1874.01 o -4 0 2 51.65 117.04 8.56 o -2 0 2 14498.93 13833.11 72.79 o 0 0 2 930.31 865.22 38.54 o 2 0 2 1323.81 1534.32 37.11 o 4 0 2 1919.00 1561.43 45.67 o 6 0 2 31429.58 30398.02 216.95 o 8 0 2 3073.66 3352.66 82.78 o 10 0 2 888.21 917.74 29.97 o 12 0 2 440.35 526.66 28.55 o 14 0 2 1315.27 1258.85 41.39 o 16 0 2 219.51 215.52 28.55 o 18 0 2 133.02 184.12 27.12 o 20 0 2 231.47 168.42 58.52 o -23 1 2 2.06 -25.69 47.10 o -21 1 2 0.75 -31.40 41.39 o -19 1 2 121.33 131.31 47.10 o -17 1 2 7.64 27.12 38.54 o -15 1 2 56.75 128.45 19.98 o -13 1 2 3.73 58.52 25.69 o -11 1 2 8950.74 8154.00 129.88 o -9 1 2 4124.80 4398.85 84.21 o -7 1 2 6336.69 6057.34 85.64 o -5 1 2 166.19 264.05 11.42 o -3 1 2 100.95 45.67 14.27 o -1 1 2 540.41 349.68 11.42 o 1 1 2 26173.84 24974.39 134.16 o 3 1 2 7419.56 7521.72 89.92 o 5 1 2 27.63 -12.85 21.41 o 7 1 2 421.81 496.69 19.98 o 9 1 2 9.48 49.95 24.26 o 11 1 2 2124.20 2133.77 62.80 o 13 1 2 179.24 242.64 22.84 o 15 1 2 5.68 18.55 39.96 o 17 1 2 83.23 127.03 22.84 o 19 1 2 9.12 -24.26 49.95 o -22 2 2 0.05 0.00 45.67 o -20 2 2 17.26 47.10 38.54 o -18 2 2 673.41 637.99 34.25 o -16 2 2 765.79 727.91 32.83 o -14 2 2 0.23 59.95 31.40 o -12 2 2 11.37 35.68 22.84 o -10 2 2 722.58 629.43 22.84 o -8 2 2 22.48 -18.55 22.84 o -6 2 2 1.27 -19.98 19.98 o -4 2 2 125.60 208.38 12.85 o -2 2 2 791.86 615.15 18.55 o 0 2 2 102.02 69.97 7.06 o 2 2 2 392.66 453.87 15.70 o 4 2 2 6.06 44.25 18.55 o 6 2 2 3761.54 3559.61 82.78 o 8 2 2 19.65 32.83 27.12 o 10 2 2 5002.51 5190.98 122.75 o 12 2 2 139.26 171.27 19.98 o 14 2 2 17.51 14.27 32.83 o 16 2 2 4.35 -44.25 44.25 o 18 2 2 3.69 -8.56 41.39 o -21 3 2 1.77 47.10 38.54 o -19 3 2 9.75 24.26 41.39 o -17 3 2 897.03 769.30 37.11 o -15 3 2 118.16 105.62 21.41 o -13 3 2 222.77 226.94 22.84 o -11 3 2 117.10 88.49 29.97 o -9 3 2 0.40 7.14 21.41 o -7 3 2 1008.68 979.11 29.97 o -5 3 2 2268.64 2396.39 61.37 o -3 3 2 1941.87 2002.46 54.24 o -1 3 2 12096.02 11546.62 122.75 o 1 3 2 6916.56 7420.38 102.76 o 3 3 2 393.67 473.85 18.55 o 5 3 2 38.20 115.61 14.27 o 7 3 2 34.77 51.38 25.69 o 9 3 2 209.78 181.26 19.98 o 11 3 2 3171.63 3112.88 92.77 o 13 3 2 143.00 122.75 24.26 o 15 3 2 77.24 -42.82 42.82 o 17 3 2 36.15 -12.85 42.82 o 19 3 2 76.81 112.75 51.38 o -20 4 2 7.45 -32.83 44.25 o -18 4 2 66.10 24.26 48.53 o -16 4 2 588.19 548.07 34.25 o -14 4 2 972.31 944.85 38.54 o -12 4 2 48.87 82.78 35.68 o -10 4 2 711.77 682.24 27.12 o -8 4 2 3791.48 3732.31 92.77 o -6 4 2 10063.43 10042.28 142.73 o -4 4 2 4542.59 4712.85 95.63 o -2 4 2 2250.56 2499.15 69.94 o 0 4 2 5519.70 6019.58 73.67 o 2 4 2 4047.90 4404.56 94.20 o 4 4 2 18.15 1.43 24.26 o 6 4 2 1352.39 1584.27 45.67 o 8 4 2 107.18 59.95 37.11 o 10 4 2 25.53 78.50 32.83 o 12 4 2 1008.22 1033.34 39.96 o 14 4 2 21.43 4.28 37.11 o 16 4 2 4.71 18.55 39.96 o 18 4 2 35.40 85.64 45.67 o -19 5 2 22.38 0.00 49.95 o -17 5 2 0.45 17.13 39.96 o -15 5 2 78.50 85.64 39.96 o -13 5 2 313.20 368.24 27.12 o -11 5 2 10.75 -32.83 32.83 o -9 5 2 79.33 99.91 32.83 o -7 5 2 68.02 52.81 29.97 o -5 5 2 2782.70 3078.62 88.49 o -3 5 2 1573.38 1655.63 49.95 o -1 5 2 1652.23 1889.71 58.52 o 1 5 2 1259.12 1300.24 38.54 o 3 5 2 129.42 131.31 17.13 o 5 5 2 202.59 205.53 19.98 o 7 5 2 809.13 777.86 32.83 o 9 5 2 46.26 44.25 34.25 o 11 5 2 13.89 38.54 35.68 o 13 5 2 528.36 565.20 34.25 o 15 5 2 11.45 -4.28 42.82 o 17 5 2 20.38 15.70 48.53 o -18 6 2 1054.02 989.10 48.53 o -16 6 2 407.86 429.61 35.68 o -14 6 2 6.02 4.28 42.82 o -12 6 2 268.64 265.47 25.69 o -10 6 2 3.17 22.84 32.83 o -8 6 2 69.77 52.81 35.68 o -6 6 2 47.48 74.22 31.40 o -4 6 2 666.71 675.10 28.55 o -2 6 2 28.88 -2.85 28.55 o 0 6 2 560.47 595.04 19.66 o 2 6 2 316.20 328.27 22.84 o 4 6 2 670.83 709.35 29.97 o 6 6 2 237.07 289.74 24.26 o 8 6 2 12.06 81.35 37.11 o 10 6 2 1057.09 1044.76 42.82 o 12 6 2 593.69 519.53 34.25 o 14 6 2 90.94 -8.56 55.66 o 16 6 2 0.00 -54.24 54.24 o -17 7 2 43.31 9.99 47.10 o -15 7 2 133.53 174.13 55.66 o -13 7 2 314.20 184.12 59.95 o -11 7 2 338.81 339.69 28.55 o -9 7 2 257.97 228.36 25.69 o -7 7 2 70.85 97.05 39.96 o -5 7 2 89.45 58.52 38.54 o -3 7 2 441.20 422.47 27.12 o -1 7 2 848.27 854.94 34.25 o 1 7 2 696.97 773.58 34.25 o 3 7 2 108.80 95.63 41.39 o 5 7 2 154.62 179.84 25.69 o 7 7 2 41.97 18.55 47.10 o 9 7 2 9.42 81.35 31.40 o 11 7 2 63.20 -22.84 44.25 o 13 7 2 47.22 34.25 51.38 o -14 8 2 0.05 -41.39 41.39 o -12 8 2 0.42 22.84 42.82 o -10 8 2 15.60 -48.53 48.53 o -8 8 2 155.27 97.05 48.53 o -6 8 2 12.43 -31.40 31.40 o -4 8 2 4.84 18.55 35.68 o -2 8 2 39.09 22.84 44.25 o 0 8 2 12.45 -5.91 27.78 o 2 8 2 85.43 82.78 38.54 o 4 8 2 0.00 -31.40 37.11 o 6 8 2 309.95 333.98 31.40 o 8 8 2 0.00 8.56 39.96 o 10 8 2 24.01 -4.28 47.10 o 12 8 2 86.58 19.98 65.65 o -11 9 2 144.26 99.91 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