#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:52:14 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180924 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/04/2200480.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_2200480_Fobs loop_ _publ_author_name 'Usman, Anwar' 'Razak, Ibrahim Abdul' 'Chantrapromma, Suchada' 'Fun, Hoong-Kun' 'Pan, Dipanjan' 'Ray, Jayanta Kumar' _publ_section_title ; Bis[4-(5-methoxycarbonyl-2-thienyl)phenyl] sulfide ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o842 _journal_page_last o843 _journal_volume 57 _journal_year 2001 _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 94.221 _cell_angle_gamma 90.000 _cell_length_a 11.8692 _cell_length_b 6.0255 _cell_length_c 29.7783 _exptl_crystal_F_000 968.00 _reflns_d_resolution_high 0.7426 _cod_data_source_file cv6050Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' TA1343 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 291.59 _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 7484.55 6559.37 339.29 o 4 0 0 911.15 1006.69 57.17 o 6 0 0 6838.67 7044.70 548.03 o 8 0 0 1252.56 1358.33 78.45 o 10 0 0 3579.77 3171.02 367.09 o 12 0 0 849.43 1051.01 97.55 o 14 0 0 215.50 230.04 40.15 o 1 1 0 33923.52 28754.96 797.34 o 3 1 0 240.77 167.18 8.88 o 5 1 0 190.66 199.45 14.59 o 7 1 0 1862.75 2104.60 83.74 o 9 1 0 314.41 326.77 30.67 o 11 1 0 1064.94 1164.00 76.13 o 13 1 0 163.16 182.47 26.00 o 15 1 0 3.47 4.57 16.92 o 0 2 0 5444.03 4956.40 266.06 o 2 2 0 2608.84 2655.73 119.54 o 4 2 0 62.58 62.80 6.06 o 6 2 0 2166.10 2542.47 120.71 o 8 2 0 527.01 487.44 40.46 o 10 2 0 283.73 411.53 33.22 o 12 2 0 176.23 169.27 17.99 o 14 2 0 79.07 120.31 24.83 o 1 3 0 379.94 249.67 13.67 o 3 3 0 690.24 695.76 34.23 o 5 3 0 114.83 108.53 15.96 o 7 3 0 674.95 817.92 71.19 o 9 3 0 248.40 272.57 31.74 o 11 3 0 201.58 222.03 20.55 o 13 3 0 6.96 25.62 28.08 o 0 4 0 212.31 246.97 21.74 o 2 4 0 10.53 39.66 8.38 o 4 4 0 495.46 519.83 42.55 o 6 4 0 146.39 166.00 36.16 o 8 4 0 854.53 907.86 60.78 o 10 4 0 7.77 38.49 15.64 o 12 4 0 119.24 110.24 22.14 o 1 5 0 482.38 515.13 26.38 o 3 5 0 125.58 192.16 36.01 o 5 5 0 560.78 580.08 42.99 o 7 5 0 24.09 31.91 15.29 o 9 5 0 45.46 48.72 18.69 o 11 5 0 162.28 161.98 26.56 o 0 6 0 444.67 465.44 36.26 o 2 6 0 1143.45 1093.61 49.34 o 4 6 0 607.43 586.44 45.44 o 6 6 0 0.69 1.39 19.33 o 8 6 0 38.75 27.80 16.96 o 10 6 0 373.29 339.77 36.35 o 1 7 0 11.52 29.95 13.17 o 3 7 0 80.77 89.25 21.30 o 5 7 0 18.71 14.41 17.11 o 7 7 0 5.95 21.42 17.43 o -15 1 1 21.88 51.87 17.73 o -13 1 1 429.05 478.02 38.93 o -11 1 1 3304.83 3771.36 145.25 o -9 1 1 1794.75 2040.74 130.85 o -7 1 1 112.44 101.12 7.60 o -5 1 1 181.14 202.12 12.39 o -3 1 1 9969.51 9044.06 479.65 o -1 1 1 4033.85 3496.58 98.94 o 1 1 1 5214.16 4509.39 199.99 o 3 1 1 7729.69 7412.37 275.11 o 5 1 1 2544.93 2943.58 131.55 o 7 1 1 1364.04 1627.01 65.11 o 9 1 1 588.37 635.03 29.29 o 11 1 1 188.22 208.34 32.10 o 13 1 1 7.45 24.38 16.42 o 15 1 1 2.31 10.35 14.03 o -14 2 1 160.74 208.60 29.33 o -12 2 1 75.69 72.89 21.40 o -10 2 1 2909.23 3381.07 184.48 o -8 2 1 7.04 0.79 7.69 o -6 2 1 12.54 15.55 4.47 o -4 2 1 1212.35 1176.44 83.12 o -2 2 1 290.77 291.39 19.26 o 0 2 1 6076.47 5890.02 222.54 o 2 2 1 5520.63 5671.86 189.07 o 4 2 1 856.83 797.49 67.40 o 6 2 1 2.74 7.54 5.67 o 8 2 1 355.80 339.53 21.49 o 10 2 1 1206.67 1397.55 58.59 o 12 2 1 6.44 -6.98 9.65 o 14 2 1 1.10 16.57 18.57 o -13 3 1 1.42 12.33 24.54 o -11 3 1 108.56 138.89 16.97 o -9 3 1 120.29 106.40 13.90 o -7 3 1 65.58 72.97 11.33 o -5 3 1 613.64 546.74 24.99 o -3 3 1 4365.59 4514.95 214.15 o -1 3 1 97.86 84.10 15.87 o 1 3 1 985.69 1029.38 42.62 o 3 3 1 270.26 288.52 18.26 o 5 3 1 3142.69 3405.43 130.07 o 7 3 1 978.77 1061.20 52.46 o 9 3 1 265.24 258.55 22.19 o 11 3 1 35.81 34.62 11.91 o 13 3 1 0.40 2.53 13.96 o -12 4 1 468.31 455.36 45.86 o -10 4 1 52.40 76.14 18.81 o -8 4 1 0.05 6.93 19.45 o -6 4 1 2433.54 2528.46 114.51 o -4 4 1 1070.69 1096.33 51.67 o -2 4 1 3869.23 3508.18 136.01 o 0 4 1 3557.27 3841.80 148.56 o 2 4 1 45.03 30.90 8.57 o 4 4 1 1278.45 1305.17 54.81 o 6 4 1 0.26 4.64 8.75 o 8 4 1 3525.05 3326.47 187.71 o 10 4 1 1370.64 1218.27 77.80 o 12 4 1 59.83 55.47 18.81 o -11 5 1 74.28 68.02 25.89 o -9 5 1 34.82 20.38 14.67 o -7 5 1 217.03 151.08 37.46 o -5 5 1 11.98 9.75 12.94 o -3 5 1 3442.73 3430.69 134.58 o -1 5 1 1349.65 1331.20 56.59 o 1 5 1 188.71 171.95 13.61 o 3 5 1 450.53 421.68 31.97 o 5 5 1 0.00 10.43 13.25 o 7 5 1 242.62 233.42 44.35 o 9 5 1 573.30 521.22 43.26 o 11 5 1 36.22 26.04 17.32 o -10 6 1 169.81 178.79 29.42 o -8 6 1 0.90 2.22 13.61 o -6 6 1 208.43 191.63 28.88 o -4 6 1 18.14 12.52 13.00 o -2 6 1 216.53 228.05 21.99 o 0 6 1 186.21 154.97 14.86 o 2 6 1 5.33 45.80 12.86 o 4 6 1 0.05 6.78 19.39 o 6 6 1 98.71 97.60 21.53 o 8 6 1 57.21 52.64 19.49 o 10 6 1 9.34 4.79 16.35 o -7 7 1 41.46 21.13 19.62 o -5 7 1 13.12 17.83 15.57 o -3 7 1 182.96 161.99 26.48 o -1 7 1 241.30 254.32 24.34 o 1 7 1 100.98 106.16 17.73 o 3 7 1 98.71 67.11 18.85 o 5 7 1 1.48 -0.42 14.44 o 7 7 1 201.49 186.05 29.74 o -14 0 2 290.37 378.08 50.82 o -12 0 2 91.40 103.94 19.63 o -10 0 2 33.29 62.16 21.36 o -8 0 2 2011.61 2038.45 114.02 o -6 0 2 2308.82 2635.33 174.96 o -4 0 2 5288.40 5338.30 408.47 o -2 0 2 569.41 615.34 46.21 o 0 0 2 874.40 193.58 172.91 o 2 0 2 6629.76 9027.53 688.92 o 4 0 2 11045.29 12995.74 689.58 o 6 0 2 4562.75 4827.91 260.46 o 8 0 2 1631.38 1039.03 160.53 o 10 0 2 602.14 583.13 54.07 o 12 0 2 67.81 84.64 29.36 o 14 0 2 19.44 19.74 15.43 o -15 1 2 50.35 110.49 25.18 o -13 1 2 4.81 17.05 15.06 o -11 1 2 21.62 52.08 14.12 o -9 1 2 27.46 30.84 13.59 o -7 1 2 526.72 699.97 52.03 o -5 1 2 2422.18 2775.48 129.53 o -3 1 2 52.76 58.59 6.44 o -1 1 2 7707.33 6268.04 176.43 o 1 1 2 1365.41 1263.30 56.63 o 3 1 2 371.56 317.29 17.27 o 5 1 2 906.21 908.32 43.68 o 7 1 2 2217.49 2260.79 105.93 o 9 1 2 146.99 150.77 13.47 o 11 1 2 0.02 -4.68 10.65 o 13 1 2 18.97 21.56 14.88 o 15 1 2 11.11 10.26 18.86 o -14 2 2 87.32 91.46 24.33 o -12 2 2 162.30 171.82 23.24 o -10 2 2 41.44 50.72 13.84 o -8 2 2 33.80 25.92 8.52 o -6 2 2 1902.99 2040.06 186.25 o -4 2 2 1099.42 957.47 55.22 o -2 2 2 8197.04 7977.02 265.36 o 0 2 2 140.43 129.58 12.17 o 2 2 2 35.05 41.39 9.69 o 4 2 2 0.25 -0.64 6.60 o 6 2 2 1693.49 1565.61 62.98 o 8 2 2 644.09 663.44 35.36 o 10 2 2 449.33 545.73 36.67 o 12 2 2 167.81 171.63 18.09 o 14 2 2 0.03 -6.14 15.07 o -13 3 2 404.46 426.29 56.82 o -11 3 2 78.31 102.18 14.85 o -9 3 2 85.83 99.32 15.15 o -7 3 2 45.72 59.05 14.67 o -5 3 2 1025.67 867.59 36.70 o -3 3 2 13025.03 12396.96 510.77 o -1 3 2 19001.59 19468.42 729.83 o 1 3 2 1891.86 2147.60 122.58 o 3 3 2 1.70 -0.58 4.26 o 5 3 2 606.90 679.55 30.02 o 7 3 2 5817.46 6437.36 278.55 o 9 3 2 1382.67 1466.21 102.52 o 11 3 2 141.73 125.65 24.65 o 13 3 2 266.93 300.37 33.44 o -12 4 2 3.66 22.58 15.97 o -10 4 2 2.53 16.57 18.03 o -8 4 2 20.78 4.06 9.38 o -6 4 2 653.44 672.56 60.74 o -4 4 2 137.14 156.95 28.61 o -2 4 2 454.95 559.09 36.65 o 0 4 2 41.25 61.45 9.15 o 2 4 2 144.20 146.38 12.39 o 4 4 2 62.32 78.02 12.97 o 6 4 2 25.33 11.51 16.82 o 8 4 2 1201.78 1083.23 115.02 o 10 4 2 4.14 37.55 26.15 o 12 4 2 52.51 50.36 24.20 o -11 5 2 129.79 99.66 22.14 o -9 5 2 23.16 15.00 15.36 o -7 5 2 1.21 9.47 17.40 o -5 5 2 5.67 6.35 14.81 o -3 5 2 3569.14 3584.21 153.51 o -1 5 2 2361.54 2103.99 85.13 o 1 5 2 171.46 160.99 13.15 o 3 5 2 1.65 5.07 9.40 o 5 5 2 589.97 630.08 36.77 o 7 5 2 114.49 126.55 21.15 o 9 5 2 86.42 93.61 27.49 o 11 5 2 94.43 92.74 22.82 o -10 6 2 29.93 30.26 19.76 o -8 6 2 4.83 2.83 15.45 o -6 6 2 5.10 -4.87 12.73 o -4 6 2 186.59 175.74 23.94 o -2 6 2 1605.96 1552.80 86.27 o 0 6 2 212.04 170.64 14.66 o 2 6 2 162.86 151.82 14.88 o 4 6 2 8.91 3.62 13.18 o 6 6 2 101.36 158.23 24.88 o 8 6 2 85.16 78.01 21.04 o 10 6 2 113.09 94.60 23.08 o -7 7 2 11.98 9.62 17.11 o -5 7 2 3.02 27.79 21.25 o -3 7 2 0.51 17.14 14.25 o -1 7 2 0.08 10.00 12.34 o 1 7 2 197.50 192.65 21.54 o 3 7 2 0.69 20.29 21.05 o 5 7 2 36.76 47.57 19.02 o 7 7 2 0.33 34.62 19.90 o -15 1 3 215.85 278.32 62.30 o -13 1 3 234.16 271.58 24.42 o -11 1 3 154.59 136.95 15.68 o -9 1 3 1315.12 1394.96 88.81 o -7 1 3 229.16 215.84 15.54 o -5 1 3 21318.85 22998.79 694.73 o -3 1 3 5358.43 5097.47 316.84 o -1 1 3 13462.70 11337.74 318.04 o 1 1 3 685.66 590.59 43.82 o 3 1 3 376.95 391.88 26.01 o 5 1 3 6676.64 6660.48 292.42 o 7 1 3 7161.48 8333.59 366.12 o 9 1 3 263.32 265.76 25.30 o 11 1 3 33.30 26.21 8.75 o 13 1 3 14.20 3.63 14.89 o 15 1 3 48.61 67.42 22.86 o -14 2 3 159.35 168.58 26.06 o -12 2 3 194.46 213.69 26.28 o -10 2 3 27.90 27.04 10.14 o -8 2 3 9.50 17.08 7.61 o -6 2 3 3066.40 3465.91 151.67 o -4 2 3 10860.10 10381.82 346.32 o -2 2 3 1622.75 1653.90 57.22 o 0 2 3 24.82 16.94 4.30 o 2 2 3 2292.28 2255.06 81.28 o 4 2 3 833.76 814.53 86.50 o 6 2 3 4220.85 4130.90 156.46 o 8 2 3 367.86 432.99 25.63 o 10 2 3 141.57 166.70 14.21 o 12 2 3 66.40 68.85 13.01 o 14 2 3 7.86 5.82 16.45 o -13 3 3 34.86 64.23 20.90 o -11 3 3 69.38 78.18 14.05 o -9 3 3 177.11 179.18 16.75 o -7 3 3 26.43 39.73 11.61 o -5 3 3 50.49 58.20 12.56 o -3 3 3 2.95 110.38 46.90 o -1 3 3 230.44 264.15 21.79 o 1 3 3 92.72 113.21 9.06 o 3 3 3 112.04 119.69 13.93 o 5 3 3 512.69 522.49 24.53 o 7 3 3 234.96 284.08 45.54 o 9 3 3 18.03 38.79 21.45 o 11 3 3 291.22 273.24 28.64 o 13 3 3 101.74 100.45 40.93 o -12 4 3 491.16 443.09 39.09 o -10 4 3 23.13 12.08 13.60 o -8 4 3 216.18 201.34 35.73 o -6 4 3 452.90 502.07 92.16 o -4 4 3 2149.52 2256.95 90.16 o -2 4 3 4.82 -4.40 6.57 o 0 4 3 884.11 916.01 39.65 o 2 4 3 1602.40 1472.92 75.39 o 4 4 3 116.53 114.77 11.41 o 6 4 3 928.37 930.58 60.24 o 8 4 3 69.64 81.02 25.68 o 10 4 3 178.75 160.76 23.10 o 12 4 3 28.64 19.95 16.45 o -11 5 3 1.80 1.64 21.39 o -9 5 3 10.93 -7.09 12.27 o -7 5 3 208.20 172.27 31.19 o -5 5 3 135.58 107.37 26.22 o -3 5 3 1428.06 1522.48 64.04 o -1 5 3 33.77 54.42 10.03 o 1 5 3 12.94 8.91 6.68 o 3 5 3 7.37 12.56 11.74 o 5 5 3 605.53 672.80 38.83 o 7 5 3 180.12 172.16 25.66 o 9 5 3 128.15 133.74 24.11 o 11 5 3 95.72 72.65 20.34 o -10 6 3 17.06 6.61 15.60 o -8 6 3 66.70 44.87 16.77 o -6 6 3 56.32 53.72 18.13 o -4 6 3 216.38 201.21 24.54 o -2 6 3 56.26 78.15 14.87 o 0 6 3 112.75 123.18 13.12 o 2 6 3 216.43 203.05 16.85 o 4 6 3 221.79 226.50 26.15 o 6 6 3 327.17 306.91 32.44 o 8 6 3 210.49 159.35 25.55 o 10 6 3 25.98 19.51 24.50 o -7 7 3 11.69 -8.66 21.47 o -5 7 3 570.53 554.38 47.33 o -3 7 3 497.34 435.09 39.33 o -1 7 3 7.60 7.61 10.92 o 1 7 3 18.58 28.64 17.20 o 3 7 3 194.58 116.09 22.16 o 5 7 3 430.95 417.63 39.67 o 7 7 3 216.22 180.55 27.82 o -14 0 4 429.11 457.27 56.63 o -12 0 4 125.98 180.25 23.18 o -10 0 4 357.75 385.98 30.05 o -8 0 4 1459.06 1536.77 70.40 o -6 0 4 11145.01 10863.76 461.81 o -4 0 4 9297.64 9150.95 388.23 o -2 0 4 3908.55 3693.44 190.75 o 0 0 4 9343.53 8973.35 402.21 o 2 0 4 48816.21 36437.43 1858.32 o 4 0 4 181.77 125.40 10.17 o 6 0 4 10175.61 9023.57 887.99 o 8 0 4 803.04 820.72 75.38 o 10 0 4 1123.35 1040.38 75.05 o 14 0 4 113.27 139.39 33.92 o -15 1 4 210.48 248.22 32.54 o -13 1 4 1.34 3.15 11.02 o -11 1 4 259.61 252.51 25.35 o -9 1 4 165.78 170.95 26.98 o -7 1 4 107.72 98.40 12.53 o -5 1 4 1244.26 1282.55 50.69 o -3 1 4 4656.08 4536.71 196.92 o -1 1 4 6375.90 5368.87 216.76 o 1 1 4 3727.41 3523.59 224.44 o 3 1 4 48.35 46.01 6.47 o 5 1 4 2585.60 2744.45 123.10 o 7 1 4 177.81 252.98 26.30 o 9 1 4 144.18 164.21 13.09 o 11 1 4 18.47 34.64 10.74 o 13 1 4 35.72 20.41 12.10 o 15 1 4 12.60 47.49 23.50 o -14 2 4 36.37 25.23 14.60 o -12 2 4 30.47 26.29 13.58 o -10 2 4 638.49 661.42 42.69 o -8 2 4 1065.79 1188.31 49.04 o -6 2 4 1495.95 1682.31 76.91 o -4 2 4 6856.02 6966.93 314.25 o -2 2 4 0.07 10.71 7.99 o 0 2 4 1657.12 1596.60 62.68 o 2 2 4 4006.21 3843.73 191.94 o 4 2 4 3377.16 2930.14 116.17 o 6 2 4 610.27 626.11 28.01 o 8 2 4 61.35 68.77 8.24 o 10 2 4 144.60 158.33 16.49 o 12 2 4 2.16 1.02 9.48 o 14 2 4 72.34 62.72 28.72 o -13 3 4 12.64 36.38 19.91 o -11 3 4 207.33 249.33 26.52 o -9 3 4 566.52 635.72 36.34 o -7 3 4 458.91 429.54 32.59 o -5 3 4 4063.79 3913.31 158.63 o -3 3 4 1277.27 1296.40 51.38 o -1 3 4 1636.14 1632.38 65.25 o 1 3 4 1305.91 1438.38 69.17 o 3 3 4 4667.25 5050.61 225.18 o 5 3 4 5010.30 4563.03 172.68 o 7 3 4 1371.98 1429.48 98.78 o 9 3 4 186.53 213.57 18.04 o 11 3 4 14.81 13.62 13.02 o 13 3 4 127.09 137.27 30.92 o -12 4 4 109.59 125.72 24.08 o -10 4 4 49.86 43.04 17.80 o -8 4 4 0.63 48.31 29.10 o -6 4 4 2374.25 2536.74 194.44 o -4 4 4 113.31 128.08 19.31 o -2 4 4 529.18 528.97 25.35 o 0 4 4 586.98 703.97 31.90 o 2 4 4 1.90 38.61 23.65 o 4 4 4 11.91 133.16 15.99 o 6 4 4 195.04 166.35 29.72 o 8 4 4 46.17 17.60 13.22 o 10 4 4 8.32 15.03 14.47 o 12 4 4 18.15 14.53 15.24 o -11 5 4 130.04 128.31 25.42 o -9 5 4 26.27 4.83 14.59 o -7 5 4 584.80 522.96 41.90 o -5 5 4 555.59 532.53 44.44 o -3 5 4 41.00 28.74 28.66 o -1 5 4 87.13 69.64 14.83 o 1 5 4 10.84 11.02 7.14 o 3 5 4 1519.35 1468.07 62.35 o 5 5 4 871.55 941.34 51.05 o 7 5 4 178.58 124.36 20.29 o 9 5 4 16.89 3.48 14.23 o 11 5 4 5.03 3.52 21.58 o -10 6 4 24.95 26.03 19.01 o -8 6 4 104.85 102.99 23.44 o -6 6 4 206.42 193.57 26.00 o -4 6 4 462.83 462.61 38.41 o -2 6 4 111.49 85.59 15.66 o 0 6 4 34.65 25.02 9.20 o 2 6 4 29.54 35.17 9.57 o 4 6 4 1460.08 1324.33 83.58 o 6 6 4 173.44 178.17 25.97 o 8 6 4 10.99 -8.66 13.04 o -7 7 4 19.68 36.66 19.19 o -5 7 4 0.25 50.74 20.45 o -3 7 4 10.41 12.72 14.78 o -1 7 4 152.63 158.92 24.49 o 1 7 4 4.77 7.72 11.58 o 3 7 4 1.69 19.32 15.52 o 5 7 4 0.86 12.01 16.50 o 7 7 4 7.70 23.55 26.24 o 0 8 4 53.80 95.04 40.47 o -15 1 5 95.81 131.04 26.71 o -13 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