#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:45:15 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181191 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/70/2227026.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_2227026_Fobs loop_ _publ_author_name 'Ng, Seik Weng' _publ_section_title ; 4,4'-Diphenyl-2,2'-bi-1,3-thiazole ; _journal_coeditor_code NK2046 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2030 _journal_volume 66 _journal_year 2010 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 99.614 _cell_angle_gamma 90.000 _cell_length_a 5.7769 _cell_length_b 7.6573 _cell_length_c 17.1960 _exptl_crystal_F_000 332.00 _reflns_d_resolution_high 0.7698 _cod_data_source_file nk2046Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 93.02 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 112.52 118.58 2.09 o 2 0 0 987.69 1004.10 15.66 o 3 0 0 334.98 412.28 7.06 o 4 0 0 596.32 630.90 10.65 o 5 0 0 16.24 13.45 1.98 o 6 0 0 139.77 140.40 4.72 o 7 0 0 370.77 396.67 15.42 o 1 1 0 241.10 231.36 2.81 o 2 1 0 16.79 17.55 0.78 o 3 1 0 402.78 369.39 4.57 o 4 1 0 0.48 0.50 0.45 o 5 1 0 247.28 247.13 3.69 o 6 1 0 82.72 86.46 2.25 o 7 1 0 127.45 141.27 8.11 o 0 2 0 6539.31 7180.30 137.58 o 1 2 0 210.20 212.73 2.69 o 2 2 0 1767.36 1911.67 20.81 o 3 2 0 93.08 109.19 1.93 o 4 2 0 5.18 6.12 0.68 o 5 2 0 82.79 83.37 2.06 o 6 2 0 0.22 0.23 0.85 o 7 2 0 14.70 10.68 3.15 o 1 3 0 134.36 160.34 2.22 o 2 3 0 256.44 290.09 3.70 o 3 3 0 52.14 45.83 1.58 o 4 3 0 0.66 -0.07 0.84 o 5 3 0 55.04 62.02 2.10 o 6 3 0 113.72 117.65 8.60 o 7 3 0 0.01 -0.55 1.19 o 0 4 0 424.71 404.67 7.00 o 1 4 0 78.72 90.29 1.59 o 2 4 0 2489.38 2613.49 28.52 o 3 4 0 59.56 50.96 1.51 o 4 4 0 326.68 319.92 4.96 o 5 4 0 306.71 294.70 6.05 o 6 4 0 60.69 70.67 3.05 o 1 5 0 877.82 866.14 10.07 o 2 5 0 54.44 66.10 1.48 o 3 5 0 493.74 462.80 6.63 o 4 5 0 19.21 22.68 1.27 o 5 5 0 242.90 237.01 6.08 o 6 5 0 0.53 1.40 1.28 o 0 6 0 1131.01 1144.40 18.65 o 1 6 0 0.15 0.39 0.51 o 2 6 0 228.53 217.43 3.75 o 3 6 0 37.41 32.26 1.48 o 4 6 0 8.20 5.01 0.97 o 5 6 0 3.76 1.51 1.76 o 1 7 0 4.88 4.14 0.77 o 2 7 0 15.56 14.53 1.11 o 3 7 0 11.56 10.73 1.06 o 4 7 0 0.10 -1.12 0.75 o 5 7 0 30.66 36.83 3.14 o 0 8 0 176.73 180.37 4.53 o 1 8 0 8.12 8.71 1.01 o 2 8 0 141.09 143.28 3.18 o 3 8 0 14.46 12.35 1.35 o 4 8 0 5.99 0.57 1.19 o 1 9 0 142.48 145.28 3.31 o 2 9 0 7.67 7.82 1.27 o 3 9 0 90.74 99.86 3.21 o -7 1 1 222.15 218.50 6.77 o -6 1 1 27.62 26.88 1.60 o -5 1 1 6.17 7.90 0.75 o -4 1 1 108.43 104.00 1.90 o -3 1 1 85.86 86.69 1.68 o -2 1 1 80.08 100.16 1.88 o -1 1 1 7974.78 9786.92 187.75 o 0 1 1 2257.07 2208.92 23.61 o 1 1 1 1269.24 1255.13 13.58 o 2 1 1 1831.75 1893.23 20.52 o 3 1 1 0.07 0.34 0.38 o 4 1 1 214.69 206.64 3.75 o 5 1 1 0.09 0.22 0.66 o 6 1 1 40.13 40.12 3.74 o 7 1 1 6.81 4.19 1.86 o -7 2 1 64.76 75.80 3.17 o -6 2 1 95.14 96.49 2.74 o -5 2 1 34.40 40.85 1.46 o -4 2 1 216.34 193.44 3.05 o -3 2 1 2008.77 2110.39 25.15 o -2 2 1 991.01 1033.16 11.47 o -1 2 1 8653.37 8841.71 386.29 o 0 2 1 7448.32 7562.99 358.36 o 1 2 1 1297.34 1260.81 17.00 o 2 2 1 465.91 500.94 7.84 o 3 2 1 651.78 626.54 7.40 o 4 2 1 2.19 2.80 0.66 o 5 2 1 318.09 310.83 5.43 o 6 2 1 97.15 96.87 2.88 o 7 2 1 121.59 125.03 5.42 o -7 3 1 27.40 27.78 2.37 o -6 3 1 202.39 210.90 5.38 o -5 3 1 162.25 155.44 5.04 o -4 3 1 522.83 473.87 7.46 o -3 3 1 14.63 9.11 0.54 o -2 3 1 1481.62 1465.91 27.38 o -1 3 1 1546.99 1564.66 17.11 o 0 3 1 231.56 207.27 2.69 o 1 3 1 169.59 192.32 2.58 o 2 3 1 125.70 97.70 1.77 o 3 3 1 55.03 59.20 1.47 o 4 3 1 221.44 236.55 3.88 o 5 3 1 0.04 0.36 0.64 o 6 3 1 757.85 758.39 12.02 o -6 4 1 23.84 24.79 2.10 o -5 4 1 68.30 72.16 2.31 o -4 4 1 58.46 50.12 1.59 o -3 4 1 82.46 74.31 3.02 o -2 4 1 1.90 1.52 0.55 o -1 4 1 363.41 353.94 4.43 o 0 4 1 18.95 11.72 0.61 o 1 4 1 1091.98 1152.03 12.94 o 2 4 1 150.16 154.10 2.38 o 3 4 1 43.07 43.79 1.33 o 4 4 1 65.21 56.12 1.67 o 5 4 1 26.51 26.41 2.04 o 6 4 1 73.71 86.77 5.59 o -6 5 1 1.83 0.31 1.18 o -5 5 1 0.83 3.25 0.94 o -4 5 1 74.37 64.59 1.88 o -3 5 1 42.19 34.63 2.45 o -2 5 1 0.36 0.16 0.40 o -1 5 1 20.42 18.74 0.87 o 0 5 1 20.49 26.21 0.95 o 1 5 1 167.52 185.33 2.80 o 2 5 1 31.71 35.27 1.15 o 3 5 1 27.95 23.26 1.21 o 4 5 1 0.09 -0.27 0.49 o 5 5 1 17.64 21.60 1.88 o 6 5 1 325.58 321.75 7.54 o -5 6 1 40.19 49.88 2.86 o -4 6 1 0.02 0.29 0.79 o -3 6 1 192.86 188.56 3.94 o -2 6 1 92.25 91.24 2.42 o -1 6 1 308.87 313.68 4.34 o 0 6 1 149.47 156.01 2.60 o 1 6 1 915.21 925.73 10.90 o 2 6 1 22.00 28.14 2.13 o 3 6 1 293.95 279.00 4.62 o 4 6 1 64.71 58.65 2.28 o 5 6 1 52.98 56.42 3.14 o -5 7 1 207.27 185.44 5.31 o -4 7 1 66.53 71.49 3.93 o -3 7 1 9.06 10.71 1.34 o -2 7 1 317.77 307.63 5.01 o -1 7 1 30.87 32.46 1.44 o 0 7 1 464.13 457.24 6.06 o 1 7 1 35.91 38.33 1.37 o 2 7 1 151.00 141.82 3.58 o 3 7 1 133.81 128.59 2.91 o 4 7 1 385.41 372.18 8.15 o 5 7 1 35.27 37.13 2.66 o -4 8 1 28.79 29.71 4.24 o -3 8 1 137.86 138.44 3.61 o -2 8 1 90.92 90.89 3.02 o -1 8 1 651.61 665.36 9.40 o 0 8 1 23.16 26.74 1.32 o 1 8 1 149.45 150.59 3.21 o 2 8 1 132.42 128.49 3.48 o 3 8 1 15.96 20.23 1.65 o 4 8 1 11.25 8.70 1.62 o -3 9 1 1.20 0.57 1.05 o -2 9 1 24.37 26.96 1.88 o -1 9 1 1.40 0.79 0.82 o 0 9 1 0.06 -0.41 0.87 o 1 9 1 15.95 15.67 1.34 o 2 9 1 11.54 9.85 1.63 o 3 9 1 78.04 71.95 3.28 o -7 0 2 113.37 119.18 6.19 o -6 0 2 23.98 21.10 2.06 o -5 0 2 195.66 172.95 4.98 o -4 0 2 194.28 189.67 4.97 o -2 0 2 583.74 553.51 11.37 o -1 0 2 663.81 616.90 11.66 o 0 0 2 286.33 289.45 4.55 o 1 0 2 3334.18 3383.12 64.12 o 2 0 2 541.14 513.17 11.76 o 3 0 2 277.42 284.45 5.20 o 4 0 2 1441.32 1369.43 46.98 o 5 0 2 83.54 80.25 4.11 o 6 0 2 79.73 74.66 5.08 o 7 0 2 12.76 14.41 3.47 o -7 1 2 18.63 24.34 2.54 o -6 1 2 206.28 199.24 4.55 o -5 1 2 189.66 185.69 3.30 o -4 1 2 111.34 95.11 1.95 o -3 1 2 490.04 507.84 6.01 o -2 1 2 105.42 84.94 1.30 o -1 1 2 4222.95 4306.73 62.06 o 0 1 2 525.66 512.60 6.97 o 1 1 2 527.00 519.47 6.34 o 2 1 2 329.86 341.14 4.10 o 3 1 2 325.30 318.99 4.51 o 4 1 2 22.02 22.99 1.51 o 5 1 2 238.04 239.10 4.52 o 6 1 2 127.03 131.69 7.11 o 7 1 2 106.43 125.82 7.83 o -7 2 2 0.06 -0.23 1.11 o -6 2 2 95.88 88.83 2.62 o -5 2 2 2.12 0.04 0.60 o -4 2 2 194.58 189.99 2.85 o -3 2 2 353.65 414.73 5.06 o -2 2 2 473.15 493.58 6.33 o -1 2 2 7382.37 7255.47 197.62 o 0 2 2 473.35 490.51 5.56 o 1 2 2 136.21 141.48 1.93 o 2 2 2 0.68 1.57 0.33 o 3 2 2 39.72 35.57 1.00 o 4 2 2 24.32 28.08 1.10 o 5 2 2 0.16 -0.03 0.73 o 6 2 2 545.36 554.52 11.60 o 7 2 2 15.55 15.86 2.02 o -7 3 2 9.66 16.90 1.96 o -6 3 2 61.00 61.90 2.26 o -5 3 2 181.81 155.27 3.04 o -4 3 2 18.51 13.28 0.94 o -3 3 2 6.80 8.62 0.70 o -2 3 2 1.66 5.32 0.52 o -1 3 2 3292.01 3471.24 37.33 o 0 3 2 200.14 206.36 2.69 o 1 3 2 94.05 90.68 1.49 o 2 3 2 119.35 127.63 1.98 o 3 3 2 433.41 443.16 5.53 o 4 3 2 0.69 0.99 0.54 o 5 3 2 88.74 88.57 2.58 o 6 3 2 192.45 187.81 4.67 o -6 4 2 28.68 26.17 3.97 o -5 4 2 7.94 14.88 1.29 o -4 4 2 389.13 391.70 5.81 o -3 4 2 247.74 234.03 3.75 o -2 4 2 339.48 324.47 4.15 o -1 4 2 5725.16 5946.73 69.50 o 0 4 2 284.57 267.99 3.50 o 1 4 2 326.60 322.61 4.13 o 2 4 2 187.54 165.27 4.35 o 3 4 2 4.84 4.36 0.57 o 4 4 2 102.92 95.11 2.21 o 5 4 2 57.44 55.96 2.19 o 6 4 2 968.41 981.66 24.02 o -6 5 2 271.18 266.01 6.84 o -5 5 2 0.02 1.02 0.83 o -4 5 2 243.29 239.56 4.69 o -3 5 2 644.56 629.75 8.57 o -2 5 2 138.45 136.36 2.64 o -1 5 2 29.93 22.92 0.92 o 0 5 2 32.33 26.40 1.21 o 1 5 2 618.18 621.22 8.25 o 2 5 2 47.93 45.53 1.27 o 3 5 2 52.01 54.18 2.00 o 4 5 2 194.49 191.05 4.10 o 5 5 2 182.90 182.45 4.21 o 6 5 2 12.54 11.73 1.73 o -5 6 2 113.26 103.92 3.07 o -4 6 2 79.88 79.29 2.52 o -3 6 2 171.02 173.13 4.13 o -2 6 2 476.28 466.67 7.55 o -1 6 2 24.19 22.98 1.04 o 0 6 2 182.30 181.15 2.88 o 1 6 2 726.98 761.06 9.16 o 2 6 2 134.65 131.86 2.70 o 3 6 2 0.74 1.23 0.66 o 4 6 2 500.79 475.20 8.19 o 5 6 2 37.11 35.35 2.46 o -5 7 2 44.09 42.82 2.81 o -4 7 2 19.85 19.53 1.56 o -3 7 2 0.35 0.23 1.10 o -2 7 2 7.73 8.22 1.05 o -1 7 2 20.19 22.62 1.28 o 0 7 2 36.77 39.60 1.37 o 1 7 2 13.27 15.11 0.99 o 2 7 2 1.48 1.40 0.71 o 3 7 2 3.98 3.03 0.80 o 4 7 2 20.99 18.48 1.62 o 5 7 2 22.02 25.72 2.40 o -4 8 2 1.49 1.51 1.07 o -3 8 2 82.55 87.54 2.83 o -2 8 2 80.78 77.19 2.59 o -1 8 2 3.62 4.38 0.90 o 0 8 2 100.58 100.80 2.97 o 1 8 2 196.78 201.36 4.65 o 2 8 2 366.28 355.52 5.83 o 3 8 2 9.33 8.02 1.64 o 4 8 2 223.97 208.54 5.72 o -3 9 2 60.36 60.93 2.66 o -2 9 2 43.14 47.63 2.42 o -1 9 2 29.27 28.86 1.68 o 0 9 2 40.49 42.63 2.21 o 1 9 2 118.36 124.53 3.05 o 2 9 2 4.11 5.91 1.07 o -7 1 3 159.31 153.88 5.18 o -6 1 3 0.02 -0.09 0.77 o -5 1 3 487.10 443.27 6.38 o -4 1 3 644.74 713.63 8.40 o -3 1 3 713.13 693.36 7.97 o -2 1 3 152.65 169.92 2.21 o -1 1 3 3951.75 3965.36 46.22 o 0 1 3 1663.35 1673.43 17.99 o 1 1 3 5.59 3.94 0.27 o 2 1 3 397.00 375.44 4.81 o 3 1 3 1.72 3.83 0.45 o 4 1 3 59.26 57.10 1.49 o 5 1 3 1185.36 1223.94 17.55 o 6 1 3 13.94 14.31 1.67 o 7 1 3 34.15 41.67 3.57 o -7 2 3 7.55 6.30 2.76 o -6 2 3 39.49 48.65 2.26 o -5 2 3 107.30 99.43 2.25 o -4 2 3 1290.35 1294.00 16.06 o -3 2 3 4.02 10.00 0.52 o -2 2 3 637.08 611.87 7.71 o -1 2 3 541.17 591.11 7.49 o 0 2 3 3654.60 3549.02 41.44 o 1 2 3 255.80 228.98 2.88 o 2 2 3 139.85 125.04 2.15 o 3 2 3 532.11 481.08 6.29 o 4 2 3 57.07 58.03 1.45 o 5 2 3 1449.36 1416.28 20.27 o 6 2 3 109.38 114.98 4.21 o 7 2 3 302.86 355.56 8.45 o -7 3 3 186.32 197.67 5.47 o -6 3 3 1.63 0.11 0.80 o -5 3 3 88.48 95.25 2.62 o -4 3 3 69.93 66.77 1.92 o -3 3 3 427.91 431.80 5.94 o -2 3 3 3359.55 3662.34 56.44 o -1 3 3 648.44 648.70 8.16 o 0 3 3 82.59 75.45 1.30 o 1 3 3 1083.45 1097.75 12.24 o 2 3 3 66.97 66.62 1.32 o 3 3 3 406.10 400.07 5.09 o 4 3 3 135.72 126.90 2.28 o 5 3 3 108.87 121.31 4.43 o 6 3 3 67.74 66.73 2.49 o -6 4 3 100.68 82.62 3.55 o -5 4 3 23.92 29.73 1.73 o -4 4 3 33.03 35.39 1.98 o -3 4 3 82.81 85.58 1.92 o -2 4 3 3059.77 3163.46 34.30 o -1 4 3 2.35 2.66 0.47 o 0 4 3 12.98 13.18 0.67 o 1 4 3 168.83 196.75 3.62 o 2 4 3 200.95 214.44 3.09 o 3 4 3 259.56 268.22 3.78 o 4 4 3 97.73 93.51 3.35 o 5 4 3 22.45 23.25 1.63 o 6 4 3 135.40 134.63 3.68 o -6 5 3 38.23 33.45 4.40 o -5 5 3 4.90 4.09 1.03 o -4 5 3 0.00 -0.98 0.67 o -3 5 3 3.95 2.93 0.76 o -2 5 3 704.68 733.23 9.63 o -1 5 3 239.08 241.79 3.73 o 0 5 3 19.75 27.45 1.03 o 1 5 3 112.56 115.24 2.05 o 2 5 3 14.47 15.35 0.97 o 3 5 3 221.27 222.72 3.80 o 4 5 3 0.16 -0.42 0.70 o 5 5 3 82.91 86.85 2.78 o 6 5 3 21.00 20.43 2.07 o -5 6 3 0.67 -0.34 0.88 o -4 6 3 114.81 121.86 3.18 o -3 6 3 9.15 11.66 1.70 o -2 6 3 1560.99 1547.80 19.31 o -1 6 3 18.68 15.99 0.89 o 0 6 3 43.74 38.84 1.27 o 1 6 3 5.61 3.93 0.65 o 2 6 3 391.59 397.97 5.36 o 3 6 3 258.10 262.78 4.45 o 4 6 3 76.33 74.59 2.53 o 5 6 3 212.80 220.43 4.99 o -5 7 3 175.62 193.93 4.61 o -4 7 3 21.56 22.38 1.66 o -3 7 3 252.55 254.95 5.84 o -2 7 3 22.39 23.29 1.34 o -1 7 3 29.95 28.29 1.39 o 0 7 3 446.45 447.85 5.98 o 1 7 3 77.11 78.77 2.18 o 2 7 3 214.52 208.42 3.83 o 3 7 3 2.36 3.22 0.98 o 4 7 3 86.24 91.35 2.95 o -4 8 3 239.24 250.96 5.46 o -3 8 3 128.77 126.98 3.50 o -2 8 3 150.87 156.78 6.36 o -1 8 3 28.51 33.82 1.65 o 0 8 3 689.40 692.02 9.68 o 1 8 3 1.91 0.41 0.73 o 2 8 3 3.58 4.01 1.13 o 3 8 3 208.03 203.29 6.71 o 4 8 3 70.15 68.92 3.16 o -3 9 3 8.65 6.43 1.82 o -2 9 3 60.26 58.04 2.52 o -1 9 3 128.08 130.59 3.60 o 0 9 3 2.88 2.59 1.01 o 1 9 3 84.72 77.92 2.68 o 2 9 3 34.82 34.34 2.12 o -7 0 4 228.40 215.65 9.08 o -6 0 4 249.53 232.63 6.51 o -5 0 4 585.54 556.29 11.58 o -4 0 4 0.43 0.93 0.96 o -3 0 4 1455.55 1368.45 21.44 o -2 0 4 1069.52 1074.44 24.78 o -1 0 4 2129.25 2093.87 31.80 o 0 0 4 606.31 646.15 10.09 o 1 0 4 970.65 911.37 14.18 o 2 0 4 1341.94 1346.73 20.99 o 3 0 4 180.26 149.41 4.30 o 4 0 4 1908.13 1827.97 36.42 o 5 0 4 2730.53 2730.85 53.87 o 6 0 4 96.66 91.78 4.09 o 7 0 4 326.19 349.92 14.82 o -7 1 4 56.10 54.98 3.22 o -6 1 4 96.14 107.11 2.83 o -5 1 4 14.19 16.26 1.05 o -4 1 4 1125.03 1139.35 12.93 o -3 1 4 6.20 7.46 0.50 o -2 1 4 1915.04 2001.72 24.44 o -1 1 4 106.78 104.32 1.62 o 0 1 4 767.57 755.31 8.34 o 1 1 4 26.09 22.06 0.71 o 2 1 4 190.30 175.88 2.38 o 3 1 4 67.13 53.90 1.19 o 4 1 4 73.60 69.08 1.55 o 5 1 4 45.13 46.91 1.94 o 6 1 4 39.91 45.36 2.75 o 7 1 4 57.45 58.01 4.20 o -7 2 4 0.12 0.79 1.13 o -6 2 4 87.54 78.78 2.48 o -5 2 4 54.65 56.30 1.93 o -4 2 4 87.65 102.41 2.12 o -3 2 4 54.74 56.94 1.34 o -2 2 4 1.53 3.31 0.75 o -1 2 4 6.88 7.19 0.68 o 0 2 4 7.44 6.75 1.30 o 1 2 4 7.40 5.79 0.39 o 2 2 4 4.04 7.73 0.65 o 3 2 4 565.87 600.77 7.76 o 4 2 4 47.21 48.85 1.58 o 5 2 4 62.72 68.12 2.23 o 6 2 4 19.77 25.45 2.18 o -7 3 4 92.54 92.60 3.06 o -6 3 4 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