#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/89/2228992.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_2228992_Fobs loop_ _publ_author_name 'Wei, Xinting' 'Li, Jing' 'Yin, Handong' _publ_section_title ; Bis(cyclohexylammonium) 2,2'-disulfanediyldibenzoate ; _journal_coeditor_code BX2336 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o319 _journal_volume 67 _journal_year 2011 _space_group_IT_number 82 _symmetry_space_group_name_Hall 'I -4' _symmetry_space_group_name_H-M 'I -4' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 11.6411 _cell_length_b 11.6411 _cell_length_c 20.1052 _exptl_crystal_F_000 1080.00 _reflns_d_resolution_high 0.8405 _[local]_cod_data_source_file bx2336Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 100919j in I-4' _shelx_refln_list_code 4 _shelx_f_calc_maximum 258.43 _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' 'y, -x, -z' '-y, x, -z' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' 'y+1/2, -x+1/2, -z+1/2' '-y+1/2, x+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 0 2 0 10254.03 10949.38 138.56 o 2 2 0 20.59 25.58 6.13 o -1 3 0 8642.97 9300.90 377.29 o 1 3 0 12068.94 12089.41 110.07 o 3 3 0 3070.45 2896.98 84.15 o -2 4 0 1690.16 1792.73 34.35 o 0 4 0 440.18 449.49 14.71 o 2 4 0 4805.21 4817.70 115.85 o 4 4 0 6367.58 6183.04 333.88 o -3 5 0 7546.79 8024.48 96.15 o -1 5 0 10.46 12.61 8.95 o 1 5 0 2320.12 2548.16 34.43 o 3 5 0 562.45 523.08 21.90 o 5 5 0 0.85 -4.72 10.62 o -4 6 0 5271.04 5192.48 79.68 o -2 6 0 14.90 44.43 18.24 o 0 6 0 142.19 159.31 14.60 o 2 6 0 295.16 248.60 16.85 o 4 6 0 15.56 -12.69 8.46 o 6 6 0 2552.75 2635.93 82.73 o -5 7 0 430.29 412.77 31.31 o -3 7 0 362.73 368.25 34.19 o -1 7 0 13.75 3.93 6.87 o 1 7 0 227.28 263.72 34.42 o 3 7 0 101.08 101.53 14.34 o 5 7 0 3.37 -16.56 11.61 o 7 7 0 312.14 345.29 28.00 o -6 8 0 140.69 160.93 21.62 o -4 8 0 882.44 819.32 34.62 o -2 8 0 716.11 680.84 47.99 o 0 8 0 64.73 61.03 18.65 o 2 8 0 41.81 13.48 11.57 o 4 8 0 85.98 79.55 15.76 o 6 8 0 90.32 81.51 19.91 o 8 8 0 1.59 -5.83 15.71 o -7 9 0 36.44 36.27 17.95 o -5 9 0 1086.72 1119.89 36.97 o -3 9 0 1167.60 1181.30 41.82 o -1 9 0 225.92 231.35 25.68 o 1 9 0 145.45 144.45 21.96 o 3 9 0 426.93 435.73 22.76 o 5 9 0 387.84 398.89 26.07 o 7 9 0 79.62 88.02 33.11 o 9 9 0 0.01 -19.63 19.96 o -8 10 0 63.33 76.59 22.93 o -6 10 0 23.96 -11.01 17.35 o -4 10 0 149.00 130.67 22.63 o -2 10 0 118.77 103.95 24.62 o 0 10 0 289.87 404.07 87.21 o 2 10 0 4.66 3.07 19.17 o 4 10 0 251.77 221.71 72.75 o 6 10 0 38.13 13.88 19.71 o 8 10 0 12.07 -2.82 21.42 o -7 11 0 0.58 -25.36 23.64 o -5 11 0 251.44 226.74 49.52 o -3 11 0 24.90 36.67 25.84 o -1 11 0 99.36 69.90 39.18 o 1 11 0 44.05 38.65 23.13 o 3 11 0 550.39 521.09 49.65 o 5 11 0 206.68 247.47 34.42 o 7 11 0 31.67 37.12 28.06 o -6 12 0 48.24 25.14 27.98 o -4 12 0 6.69 -37.43 27.05 o -2 12 0 0.10 -30.64 24.16 o 0 12 0 50.92 70.73 58.81 o 2 12 0 294.39 366.06 41.14 o 4 12 0 42.24 59.99 38.77 o 6 12 0 46.59 29.96 39.25 o -3 13 0 12.04 13.14 28.81 o -1 13 0 13.37 16.45 27.57 o 1 13 0 0.04 -21.61 26.25 o 3 13 0 14.21 -5.55 40.71 o 3 0 1 1998.46 2025.86 32.08 o 5 0 1 563.55 534.58 15.52 o 7 0 1 1521.55 1527.91 27.54 o 9 0 1 498.90 496.53 28.46 o 11 0 1 157.35 154.61 29.56 o 13 0 1 77.04 62.89 31.73 o -12 1 1 21.60 -11.86 22.90 o -10 1 1 138.39 178.65 29.05 o -8 1 1 790.13 745.55 23.25 o -6 1 1 1706.26 1795.84 41.10 o -4 1 1 10866.57 10720.45 270.81 o -2 1 1 13327.61 14347.85 140.29 o 2 1 1 11419.67 11510.53 468.87 o 4 1 1 716.09 639.08 18.47 o 6 1 1 627.09 611.03 22.97 o 8 1 1 669.71 611.54 28.54 o 10 1 1 1157.64 1108.57 66.78 o 12 1 1 191.11 279.05 38.92 o -13 2 1 33.85 0.00 35.51 o -11 2 1 172.39 127.26 22.23 o -9 2 1 530.13 476.11 23.60 o -7 2 1 1384.48 1274.39 30.77 o -5 2 1 7068.73 7108.08 284.68 o -3 2 1 580.21 632.36 24.38 o -1 2 1 11541.38 11418.80 145.08 o 1 2 1 13223.87 14451.45 98.34 o 3 2 1 1035.56 995.12 22.05 o 5 2 1 7312.13 7738.25 178.33 o 7 2 1 188.61 230.97 43.72 o 9 2 1 318.92 326.93 27.86 o 11 2 1 258.44 362.50 161.90 o 13 2 1 46.65 48.38 47.75 o -12 3 1 0.54 -15.19 34.88 o -10 3 1 35.60 13.55 15.99 o -8 3 1 179.22 209.74 24.70 o -6 3 1 388.92 316.56 19.35 o -4 3 1 4407.60 4426.24 119.53 o -2 3 1 1031.53 1010.71 24.72 o 0 3 1 2051.24 2098.03 30.26 o 2 3 1 549.29 592.99 28.24 o 4 3 1 1201.17 1168.95 28.54 o 6 3 1 1049.35 1122.58 44.97 o 8 3 1 94.11 101.45 18.32 o 10 3 1 1067.97 991.22 46.34 o 12 3 1 15.88 2.40 38.63 o -13 4 1 21.21 19.07 38.28 o -11 4 1 137.33 153.43 29.09 o -9 4 1 212.01 248.05 34.85 o -7 4 1 968.77 909.47 34.43 o -5 4 1 39.62 40.89 9.45 o -3 4 1 1182.46 1180.37 30.16 o -1 4 1 706.65 603.79 25.59 o 1 4 1 10927.48 11003.23 108.46 o 3 4 1 4383.33 4453.19 80.75 o 5 4 1 507.80 451.81 18.10 o 7 4 1 196.12 192.16 18.36 o 9 4 1 408.76 433.52 48.16 o 11 4 1 121.32 126.56 29.79 o 13 4 1 29.83 8.41 29.54 o -12 5 1 136.62 168.03 48.82 o -10 5 1 300.33 293.60 29.50 o -8 5 1 5.28 -19.20 12.80 o -6 5 1 1633.12 1679.04 45.25 o -4 5 1 514.89 468.23 22.33 o -2 5 1 7345.30 7791.38 92.75 o 0 5 1 562.24 539.03 21.09 o 2 5 1 7022.69 7211.04 68.86 o 4 5 1 34.65 19.77 10.39 o 6 5 1 33.04 14.33 11.88 o 8 5 1 593.37 606.59 27.07 o 10 5 1 57.23 50.97 27.43 o 12 5 1 11.50 18.50 30.01 o -11 6 1 38.58 26.69 24.71 o -9 6 1 156.12 138.90 22.04 o -7 6 1 216.00 265.10 43.79 o -5 6 1 37.88 38.93 14.28 o -3 6 1 1066.83 1100.41 33.49 o -1 6 1 633.70 669.18 15.72 o 1 6 1 1666.39 1742.87 29.84 o 3 6 1 379.50 381.92 16.72 o 5 6 1 1656.55 1773.35 37.97 o 7 6 1 17.40 -16.23 12.72 o 9 6 1 61.31 20.91 17.51 o 11 6 1 36.69 20.85 35.47 o -10 7 1 210.31 239.14 29.38 o -8 7 1 65.78 63.39 18.96 o -6 7 1 17.89 14.55 24.51 o -4 7 1 197.92 184.62 29.37 o -2 7 1 180.12 204.07 21.06 o 0 7 1 1561.69 1637.32 40.62 o 2 7 1 1385.02 1271.00 28.57 o 4 7 1 965.90 909.53 31.48 o 6 7 1 217.18 257.47 23.10 o 8 7 1 26.84 7.07 16.42 o 10 7 1 27.41 -14.15 24.51 o -11 8 1 6.79 27.46 24.55 o -9 8 1 216.16 270.37 29.68 o -7 8 1 25.26 17.78 19.06 o -5 8 1 583.85 658.78 52.25 o -3 8 1 96.25 91.70 19.24 o -1 8 1 663.76 625.98 28.37 o 1 8 1 793.09 769.37 23.02 o 3 8 1 186.59 201.18 19.88 o 5 8 1 5.88 -18.59 12.39 o 7 8 1 69.03 95.22 20.45 o 9 8 1 47.80 9.82 19.63 o 11 8 1 17.90 24.03 40.36 o -10 9 1 12.10 0.71 21.76 o -8 9 1 48.75 38.38 19.82 o -6 9 1 63.28 26.68 21.66 o -4 9 1 410.28 436.68 35.48 o -2 9 1 324.14 296.01 28.71 o 0 9 1 506.70 465.63 32.87 o 2 9 1 527.29 448.94 32.86 o 4 9 1 216.97 256.78 22.93 o 6 9 1 153.63 137.09 22.22 o 8 9 1 216.99 303.94 32.73 o 10 9 1 50.58 45.31 31.17 o -9 10 1 50.43 74.74 26.25 o -7 10 1 27.80 19.89 19.77 o -5 10 1 57.74 25.64 22.12 o -3 10 1 1080.68 1097.79 44.22 o -1 10 1 1152.55 1168.55 74.20 o 1 10 1 132.66 210.69 62.21 o 3 10 1 33.46 19.31 18.50 o 5 10 1 300.37 333.48 28.25 o 7 10 1 213.23 301.03 30.76 o 9 10 1 12.76 5.21 22.90 o -8 11 1 18.11 -22.61 29.31 o -6 11 1 36.07 20.04 28.85 o -4 11 1 121.18 67.75 37.93 o -2 11 1 252.07 261.36 47.50 o 0 11 1 153.88 212.43 35.99 o 2 11 1 177.11 130.86 43.76 o 4 11 1 133.75 162.35 43.41 o 6 11 1 39.70 -11.51 34.81 o 8 11 1 7.35 6.05 29.17 o -5 12 1 11.65 13.71 26.47 o -3 12 1 14.95 0.35 35.16 o -1 12 1 190.77 155.20 47.92 o 1 12 1 21.38 -1.04 36.55 o 3 12 1 0.33 -15.95 33.91 o 5 12 1 134.25 120.67 48.82 o -4 13 1 29.91 13.84 29.27 o -2 13 1 46.04 63.06 31.45 o 0 13 1 77.73 72.75 33.74 o 2 13 1 32.62 9.02 40.50 o 4 13 1 21.79 60.47 42.37 o 2 0 2 3630.90 3628.77 51.55 o 4 0 2 2302.53 2400.71 37.25 o 6 0 2 4190.02 4177.82 44.28 o 8 0 2 708.09 691.08 29.46 o 10 0 2 941.21 953.45 65.74 o 12 0 2 26.41 0.05 24.45 o -13 1 2 7.60 13.33 49.13 o -11 1 2 38.52 23.37 22.22 o -9 1 2 323.39 280.40 23.52 o -7 1 2 1151.05 1105.66 28.83 o -5 1 2 4486.37 4613.77 53.19 o -3 1 2 11606.88 11768.91 101.01 o -1 1 2 215.63 285.20 6.93 o 1 1 2 237.94 340.98 13.66 o 3 1 2 55.90 62.00 7.45 o 5 1 2 2548.65 2535.54 35.60 o 7 1 2 200.25 239.18 15.76 o 9 1 2 32.86 5.31 12.65 o 11 1 2 33.12 32.63 23.88 o 13 1 2 29.01 35.42 28.80 o -12 2 2 98.11 48.49 27.13 o -10 2 2 373.00 408.09 29.54 o -8 2 2 364.58 375.73 18.69 o -6 2 2 981.30 980.05 24.91 o -4 2 2 854.46 836.54 18.66 o -2 2 2 1246.69 1152.40 17.71 o 0 2 2 3664.05 3853.01 41.92 o 2 2 2 1225.92 1142.32 17.95 o 4 2 2 982.79 969.29 20.39 o 6 2 2 2126.92 2310.14 38.40 o 8 2 2 111.04 116.14 17.85 o 10 2 2 283.78 296.68 35.96 o 12 2 2 148.40 209.37 36.58 o -13 3 2 10.23 36.27 38.07 o -11 3 2 26.97 0.09 20.99 o -9 3 2 165.73 188.71 17.71 o -7 3 2 787.95 714.55 23.29 o -5 3 2 2996.97 2968.65 54.62 o -3 3 2 235.74 283.37 14.31 o -1 3 2 62.70 50.06 5.28 o 1 3 2 11449.04 11899.98 149.34 o 3 3 2 223.79 260.21 14.35 o 5 3 2 959.62 915.16 23.29 o 7 3 2 36.37 22.78 15.14 o 9 3 2 87.37 56.57 16.31 o 11 3 2 390.92 463.12 42.87 o 13 3 2 65.04 45.29 32.35 o -12 4 2 18.03 -8.33 25.50 o -10 4 2 120.39 114.98 25.15 o -8 4 2 51.57 16.58 16.49 o -6 4 2 117.21 143.07 20.17 o -4 4 2 4052.82 4130.33 66.06 o -2 4 2 968.28 984.73 20.05 o 0 4 2 2360.07 2510.52 47.27 o 2 4 2 904.68 911.64 19.23 o 4 4 2 4014.12 4118.68 54.52 o 6 4 2 264.60 295.36 19.77 o 8 4 2 386.14 361.85 38.65 o 10 4 2 26.55 8.23 22.16 o 12 4 2 3.65 -18.41 25.25 o -11 5 2 19.13 -29.07 21.87 o -9 5 2 2.74 1.44 20.70 o -7 5 2 349.63 362.33 60.75 o -5 5 2 441.65 387.44 14.24 o -3 5 2 958.69 923.08 29.47 o -1 5 2 2588.60 2651.27 50.75 o 1 5 2 4459.35 4787.40 57.64 o 3 5 2 3006.00 3039.25 54.16 o 5 5 2 448.87 385.31 21.46 o 7 5 2 73.11 78.58 16.48 o 9 5 2 441.26 472.02 31.07 o 11 5 2 4.21 -25.04 22.84 o -12 6 2 1.55 5.81 25.99 o -10 6 2 374.07 448.80 32.69 o -8 6 2 308.40 334.66 32.51 o -6 6 2 1056.62 1034.00 38.62 o -4 6 2 263.66 278.04 24.16 o -2 6 2 2115.98 2315.55 82.84 o 0 6 2 4203.34 4389.04 60.48 o 2 6 2 937.62 959.31 23.12 o 4 6 2 127.49 134.13 15.13 o 6 6 2 1048.71 994.98 30.59 o 8 6 2 71.18 42.51 16.97 o 10 6 2 75.39 32.13 25.68 o 12 6 2 35.06 15.68 31.59 o -11 7 2 88.02 146.98 31.90 o -9 7 2 309.41 390.26 31.03 o -7 7 2 219.18 214.14 38.66 o -5 7 2 72.23 82.51 19.23 o -3 7 2 39.11 42.78 14.91 o -1 7 2 200.61 196.20 12.47 o 1 7 2 1161.68 1125.41 25.55 o 3 7 2 802.16 752.02 23.39 o 5 7 2 353.14 381.17 25.31 o 7 7 2 212.55 178.05 22.66 o 9 7 2 15.84 -6.85 21.91 o 11 7 2 5.62 -5.18 33.95 o -10 8 2 18.81 15.51 21.63 o -8 8 2 113.87 125.72 26.13 o -6 8 2 74.58 35.82 20.55 o -4 8 2 389.05 354.37 30.10 o -2 8 2 108.60 108.84 18.96 o 0 8 2 712.19 702.41 31.63 o 2 8 2 363.64 349.68 18.10 o 4 8 2 52.12 23.85 13.58 o 6 8 2 312.09 325.73 26.44 o 8 8 2 115.33 160.00 24.21 o 10 8 2 20.84 -5.95 25.10 o -9 9 2 48.46 56.85 22.03 o -7 9 2 16.35 -1.56 21.55 o -5 9 2 445.13 403.28 31.32 o -3 9 2 84.59 84.61 30.62 o -1 9 2 33.18 19.36 16.89 o 1 9 2 314.37 327.47 45.42 o 3 9 2 165.96 194.33 20.23 o 5 9 2 3.56 -1.39 14.99 o 7 9 2 307.81 398.90 31.98 o 9 9 2 49.78 56.95 27.86 o -8 10 2 21.45 9.49 20.09 o -6 10 2 74.25 89.82 25.71 o -4 10 2 29.60 4.23 19.55 o -2 10 2 283.09 280.69 31.99 o 0 10 2 933.23 1070.00 99.69 o 2 10 2 382.75 428.23 55.34 o 4 10 2 123.36 91.99 25.97 o 6 10 2 372.72 474.48 47.54 o 8 10 2 20.54 31.51 27.76 o -7 11 2 5.74 8.01 22.12 o -5 11 2 3.32 -16.04 22.45 o -3 11 2 390.33 528.14 42.12 o -1 11 2 31.73 9.30 20.81 o 1 11 2 38.79 40.21 27.90 o 3 11 2 28.42 -4.99 34.40 o 5 11 2 18.05 33.36 37.10 o 7 11 2 89.53 145.78 32.97 o -6 12 2 34.93 36.32 29.84 o -4 12 2 3.55 6.93 36.48 o -2 12 2 145.41 176.84 52.98 o 0 12 2 26.37 34.12 39.39 o 2 12 2 99.23 127.60 45.56 o 4 12 2 16.86 21.36 40.08 o 6 12 2 1.44 -23.93 42.23 o -3 13 2 65.18 106.24 51.73 o -1 13 2 29.51 2.77 36.96 o 1 13 2 7.76 -5.48 35.37 o 3 13 2 10.19 13.94 36.48 o 1 0 3 407.33 446.07 7.90 o 3 0 3 8062.64 8224.25 178.53 o 5 0 3 87.73 73.74 10.88 o 7 0 3 227.23 287.67 33.75 o 9 0 3 171.16 255.17 29.75 o 11 0 3 73.23 84.22 26.27 o 13 0 3 114.73 116.63 32.51 o -12 1 3 1.20 -34.76 23.18 o -10 1 3 1671.90 1652.88 139.18 o -8 1 3 292.39 275.39 21.65 o -6 1 3 614.11 602.57 20.61 o -4 1 3 855.39 906.62 23.91 o -2 1 3 40850.29 43703.97 231.99 o 0 1 3 413.61 448.69 8.68 o 2 1 3 10768.92 10974.33 98.83 o 4 1 3 820.66 817.41 16.90 o 6 1 3 2093.73 2250.46 36.03 o 8 1 3 423.76 402.09 20.47 o 10 1 3 255.16 217.36 32.06 o 12 1 3 61.06 2.52 25.42 o -13 2 3 58.01 62.69 42.86 o -11 2 3 95.77 97.78 22.04 o -9 2 3 1525.93 1487.54 40.88 o -7 2 3 33.71 28.12 12.26 o -5 2 3 536.94 490.81 16.87 o -3 2 3 2482.64 2417.64 26.04 o -1 2 3 10552.35 10795.01 66.46 o 1 2 3 40913.39 44836.04 910.65 o 3 2 3 1924.64 1927.68 39.11 o 5 2 3 312.52 295.87 14.76 o 7 2 3 183.71 215.93 37.00 o 9 2 3 91.35 59.30 25.42 o 11 2 3 161.21 150.52 30.99 o 13 2 3 5.66 22.86 28.55 o -12 3 3 190.59 234.46 34.73 o -10 3 3 53.22 61.51 18.37 o -8 3 3 38.50 26.52 13.64 o -6 3 3 605.36 661.41 22.75 o -4 3 3 2213.30 2035.94 37.07 o -2 3 3 1914.92 1991.52 20.75 o 0 3 3 7927.88 8239.17 104.27 o 2 3 3 2512.58 2448.55 30.30 o 4 3 3 1525.34 1632.38 28.37 o 6 3 3 663.38 648.33 21.20 o 8 3 3 916.95 848.40 32.76 o 10 3 3 47.57 20.13 23.31 o 12 3 3 5.11 9.93 26.55 o -13 4 3 18.08 -5.76 41.12 o -11 4 3 88.50 62.59 24.52 o -9 4 3 422.87 465.96 35.86 o -7 4 3 382.08 346.04 20.40 o -5 4 3 3163.13 3405.53 78.46 o -3 4 3 1492.03 1588.60 34.83 o -1 4 3 823.36 807.32 16.74 o 1 4 3 842.01 913.11 17.26 o 3 4 3 2214.31 2105.77 32.57 o 5 4 3 3978.80 4049.06 52.96 o 7 4 3 1382.38 1337.58 33.16 o 9 4 3 169.31 167.14 28.96 o 11 4 3 92.51 108.75 32.55 o 13 4 3 17.70 -0.62 28.51 o -12 5 3 59.87 57.78 51.77 o -10 5 3 518.11 498.12 29.20 o -8 5 3 157.07 162.06 25.91 o -6 5 3 386.53 377.68 24.08 o -4 5 3 3930.18 3916.56 56.64 o -2 5 3 317.98 269.56 15.74 o 0 5 3 88.96 54.65 11.14 o 2 5 3 528.56 504.35 18.84 o 4 5 3 3155.65 3368.27 47.86 o 6 5 3 432.64 423.83 40.68 o 8 5 3 164.17 208.26 22.44 o 10 5 3 222.07 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