#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:18:30 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180999 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/79/2207962.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_2207962_Fobs loop_ _publ_author_name 'L\'opez, Yliana' 'Ochoa, M. Eugenia' 'Santillan, Rosa' 'Farf\'an, Norberto' 'Garc\'ia-B\'aez, Efr\'en V.' 'Padilla-Mart\'inez, Itzia I.' _publ_section_title ; 2,2'-Bi-1,3-thiazolidine ; _journal_coeditor_code AT6073 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o525 _journal_page_last o527 _journal_volume 62 _journal_year 2006 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 114.844 _cell_angle_gamma 90.000 _cell_length_a 9.4931 _cell_length_b 5.0070 _cell_length_c 9.5942 _exptl_crystal_F_000 188.00 _reflns_d_resolution_high 0.7708 _cod_data_source_file at6073Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' import in P 21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 51.52 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 0 929.88 864.17 21.13 o 4 0 0 1105.84 1070.60 30.57 o 6 0 0 423.74 427.43 10.21 o 8 0 0 23.72 22.84 1.03 o 10 0 0 263.62 264.56 13.04 o 3 1 0 128.02 125.62 2.48 o 4 1 0 111.65 105.48 2.26 o 5 1 0 4.23 4.13 0.26 o 6 1 0 181.86 180.75 3.84 o 7 1 0 50.91 51.48 1.22 o 8 1 0 170.81 169.97 4.73 o 9 1 0 34.38 34.12 1.08 o 10 1 0 3.53 3.39 0.44 o 1 2 0 640.13 676.67 30.03 o 2 2 0 78.71 79.39 2.83 o 3 2 0 331.16 328.85 7.14 o 4 2 0 110.27 108.92 2.72 o 5 2 0 75.53 80.22 2.17 o 6 2 0 104.69 96.65 3.24 o 7 2 0 9.99 7.44 0.47 o 8 2 0 7.81 6.28 0.43 o 9 2 0 1.36 0.45 0.58 o 1 3 0 144.36 148.75 5.43 o 2 3 0 39.38 33.46 0.99 o 3 3 0 54.66 64.16 1.84 o 4 3 0 139.65 136.55 4.27 o 5 3 0 10.96 8.90 0.43 o 6 3 0 59.45 53.75 2.32 o 7 3 0 17.26 16.49 0.75 o 8 3 0 60.85 66.15 3.15 o 9 3 0 43.44 39.98 3.09 o 0 4 0 1.08 3.15 0.51 o 1 4 0 106.91 116.41 3.39 o 2 4 0 83.51 92.26 3.07 o 3 4 0 1.27 3.30 0.34 o 4 4 0 143.82 150.92 4.20 o 5 4 0 132.34 130.82 4.65 o 6 4 0 19.99 20.91 0.94 o 7 4 0 15.63 16.07 1.78 o 8 4 0 50.52 47.40 4.42 o 1 5 0 0.01 -0.30 0.34 o 2 5 0 3.47 3.71 0.49 o 3 5 0 254.16 288.37 11.56 o 4 5 0 0.01 0.32 0.30 o 5 5 0 3.37 4.14 1.33 o 6 5 0 8.61 10.83 1.52 o 0 6 0 0.87 3.80 0.84 o 1 6 0 23.19 22.44 1.22 o 2 6 0 18.51 18.10 1.12 o 3 6 0 1.46 2.36 1.33 o 4 6 0 9.87 13.43 1.82 o -9 0 1 24.80 28.23 2.08 o -7 0 1 433.17 424.88 14.97 o -5 0 1 244.65 245.45 7.46 o -3 0 1 778.44 743.86 24.88 o 3 0 1 795.23 717.49 24.26 o 5 0 1 37.15 31.53 1.12 o 7 0 1 452.67 464.45 14.67 o 9 0 1 16.19 11.43 0.90 o -10 1 1 5.38 3.39 0.39 o -9 1 1 17.09 15.13 0.67 o -8 1 1 35.89 33.40 0.95 o -7 1 1 123.57 119.20 3.30 o -6 1 1 64.72 64.26 1.43 o -5 1 1 849.18 855.35 17.42 o -4 1 1 3.28 2.23 0.35 o -3 1 1 397.21 393.44 10.08 o -2 1 1 170.80 155.47 6.92 o 0 1 1 425.03 440.16 13.59 o 1 1 1 84.21 102.16 3.30 o 2 1 1 78.96 74.70 2.19 o 3 1 1 337.63 319.41 7.75 o 4 1 1 10.36 9.19 0.34 o 5 1 1 694.58 688.00 11.84 o 6 1 1 125.00 133.72 2.57 o 7 1 1 67.85 70.61 1.44 o 8 1 1 2.42 2.88 0.27 o 9 1 1 93.64 84.18 2.69 o 10 1 1 38.34 35.72 1.67 o -9 2 1 195.09 192.10 8.99 o -8 2 1 13.92 12.74 0.90 o -7 2 1 75.25 77.76 3.09 o -6 2 1 18.34 21.30 0.73 o -5 2 1 253.67 245.71 8.15 o -4 2 1 394.97 419.51 12.87 o -3 2 1 848.04 828.37 33.57 o -2 2 1 29.65 27.73 1.35 o -1 2 1 110.27 118.45 3.86 o 0 2 1 206.81 183.89 6.63 o 1 2 1 1068.14 943.55 44.74 o 2 2 1 83.48 86.08 2.62 o 3 2 1 106.41 100.21 3.11 o 4 2 1 134.45 137.47 3.69 o 5 2 1 360.03 379.98 10.30 o 6 2 1 215.28 227.99 7.21 o 7 2 1 77.77 71.58 2.57 o 8 2 1 6.37 4.80 0.49 o 9 2 1 16.23 15.38 1.20 o -9 3 1 38.16 43.63 3.05 o -8 3 1 21.15 18.34 1.22 o -7 3 1 108.09 108.15 4.61 o -6 3 1 369.23 393.60 12.36 o -5 3 1 49.71 47.68 1.27 o -4 3 1 8.26 4.87 0.24 o -3 3 1 0.25 -0.66 0.66 o -2 3 1 351.44 382.02 19.20 o -1 3 1 241.82 236.55 9.24 o 0 3 1 186.27 182.86 7.89 o 1 3 1 67.35 59.42 2.53 o 2 3 1 98.02 103.47 4.25 o 3 3 1 318.57 322.48 11.41 o 4 3 1 233.95 249.50 6.84 o 5 3 1 3.86 3.95 0.39 o 6 3 1 0.05 0.58 0.30 o 7 3 1 2.73 3.00 0.45 o 8 3 1 38.36 42.90 2.81 o 9 3 1 49.18 53.26 4.70 o -9 4 1 3.39 2.92 1.31 o -8 4 1 100.20 109.72 11.22 o -7 4 1 0.10 1.76 1.05 o -6 4 1 13.80 13.19 1.12 o -5 4 1 55.40 63.75 1.59 o -4 4 1 133.40 124.54 4.61 o -3 4 1 78.84 84.38 2.83 o -2 4 1 62.56 73.34 3.07 o -1 4 1 7.00 7.81 0.54 o 0 4 1 53.51 56.93 2.90 o 1 4 1 9.24 9.70 0.56 o 2 4 1 272.03 286.25 13.43 o 3 4 1 33.82 33.83 1.42 o 4 4 1 6.69 8.13 0.51 o 5 4 1 3.52 3.54 0.43 o 6 4 1 56.02 55.77 2.12 o 7 4 1 15.91 13.23 1.80 o 8 4 1 19.57 21.34 2.36 o -7 5 1 5.78 2.57 1.31 o -6 5 1 6.61 7.46 1.39 o -5 5 1 3.35 4.68 1.22 o -4 5 1 50.53 67.01 2.38 o -3 5 1 9.59 6.54 0.47 o -2 5 1 58.46 64.28 2.51 o -1 5 1 5.93 7.44 0.51 o 0 5 1 55.72 56.50 2.17 o 1 5 1 0.42 0.15 0.45 o 2 5 1 1.82 2.72 0.39 o 3 5 1 0.09 1.29 0.34 o 4 5 1 83.67 83.76 4.78 o 5 5 1 0.06 0.73 0.79 o 6 5 1 14.18 10.90 1.63 o -4 6 1 7.39 8.90 1.57 o -3 6 1 1.02 -0.97 1.52 o -2 6 1 29.44 27.73 1.74 o -1 6 1 0.07 -0.15 0.49 o 0 6 1 10.09 9.29 0.77 o 1 6 1 1.73 3.52 0.62 o 2 6 1 31.30 36.55 3.71 o 3 6 1 13.43 12.81 2.08 o -10 0 2 6.73 5.30 0.58 o -8 0 2 50.99 57.66 1.63 o -6 0 2 778.04 771.93 23.04 o -4 0 2 816.51 859.71 33.70 o -2 0 2 1808.01 1824.39 133.52 o 0 0 2 586.17 536.57 20.03 o 2 0 2 253.27 243.41 9.09 o 4 0 2 233.92 201.01 6.13 o 6 0 2 3.42 2.14 0.34 o 8 0 2 171.74 181.57 7.21 o 10 0 2 2.59 3.41 0.97 o -10 1 2 114.06 119.21 3.76 o -9 1 2 9.52 8.86 0.70 o -8 1 2 91.30 86.85 2.41 o -7 1 2 4.79 3.56 0.44 o -6 1 2 43.37 39.78 0.80 o -5 1 2 286.24 298.75 5.50 o -3 1 2 244.43 252.20 7.83 o -2 1 2 24.43 33.94 1.45 o -1 1 2 495.44 462.51 15.89 o 1 1 2 294.43 287.35 7.95 o 2 1 2 40.78 36.93 0.96 o 3 1 2 8.12 10.37 0.37 o 4 1 2 5.63 5.56 0.24 o 5 1 2 6.42 9.66 0.29 o 6 1 2 551.81 552.97 9.84 o 7 1 2 12.50 15.46 0.61 o 8 1 2 2.88 2.93 0.35 o 9 1 2 0.57 -0.02 0.33 o -9 2 2 25.27 26.06 1.65 o -8 2 2 87.51 86.53 2.94 o -7 2 2 41.38 37.71 1.20 o -6 2 2 326.79 325.82 8.39 o -5 2 2 121.02 137.37 3.58 o -4 2 2 47.14 53.76 1.91 o -3 2 2 585.57 626.50 20.11 o -2 2 2 1488.80 1494.84 53.85 o -1 2 2 311.71 280.11 9.58 o 0 2 2 675.78 642.81 17.11 o 1 2 2 354.44 338.87 9.14 o 2 2 2 650.29 631.64 16.13 o 3 2 2 21.28 23.85 0.84 o 4 2 2 571.85 584.23 15.88 o 5 2 2 277.93 278.98 6.30 o 6 2 2 41.83 44.03 1.35 o 7 2 2 105.47 103.67 3.47 o 8 2 2 150.05 148.52 5.90 o 9 2 2 13.80 11.52 1.52 o -9 3 2 43.19 45.82 3.15 o -8 3 2 82.25 91.96 3.13 o -7 3 2 35.14 36.87 1.33 o -6 3 2 38.92 39.66 1.91 o -5 3 2 265.98 277.35 22.72 o -4 3 2 79.31 67.89 2.45 o -3 3 2 355.03 370.37 14.03 o -2 3 2 30.08 37.90 1.80 o -1 3 2 138.63 136.10 5.32 o 0 3 2 95.57 90.07 3.17 o 1 3 2 579.63 598.30 20.66 o 2 3 2 427.25 421.19 15.14 o 3 3 2 14.53 13.19 0.71 o 4 3 2 362.11 386.50 10.83 o 5 3 2 170.87 180.26 4.91 o 6 3 2 2.37 2.25 0.41 o 7 3 2 99.24 94.08 4.18 o 8 3 2 1.71 3.24 1.07 o -9 4 2 1.95 1.05 0.90 o -8 4 2 35.96 40.63 3.20 o -7 4 2 106.15 113.71 5.36 o -6 4 2 4.04 3.97 0.71 o -5 4 2 11.95 9.33 0.30 o -4 4 2 0.00 -0.26 0.26 o -3 4 2 82.22 77.61 3.88 o -2 4 2 1.98 3.37 0.43 o -1 4 2 208.16 219.84 12.16 o 0 4 2 1.59 2.45 0.41 o 1 4 2 0.13 -0.15 0.32 o 2 4 2 17.92 18.34 1.01 o 3 4 2 335.09 349.63 12.33 o 4 4 2 0.26 1.22 0.36 o 5 4 2 0.27 0.43 0.36 o 6 4 2 21.30 22.80 2.10 o 7 4 2 12.53 11.93 1.69 o -7 5 2 23.54 26.45 2.77 o -6 5 2 0.00 -0.30 1.22 o -5 5 2 19.46 13.62 0.84 o -4 5 2 0.00 0.60 0.41 o -3 5 2 18.89 20.10 1.65 o -2 5 2 0.19 0.21 0.45 o -1 5 2 21.50 21.84 1.39 o 0 5 2 1.06 1.12 0.54 o 1 5 2 70.02 70.16 2.85 o 2 5 2 0.00 1.01 0.39 o 3 5 2 1.43 0.71 0.77 o 4 5 2 3.06 4.78 1.29 o 5 5 2 30.81 31.42 3.26 o -4 6 2 0.75 -0.73 1.20 o -3 6 2 10.78 11.39 1.74 o -2 6 2 0.49 0.58 0.60 o -1 6 2 8.65 8.79 0.90 o 0 6 2 0.64 3.71 0.79 o 1 6 2 0.58 1.59 1.20 o 3 6 2 48.69 60.90 5.92 o -9 0 3 270.59 290.49 8.19 o -7 0 3 279.91 294.74 7.66 o -3 0 3 507.14 523.70 21.19 o -1 0 3 635.67 670.63 24.30 o 1 0 3 2653.86 2575.66 143.63 o 3 0 3 783.86 844.15 25.03 o 5 0 3 789.45 744.41 21.79 o 7 0 3 79.14 74.65 2.34 o 9 0 3 41.16 31.87 2.08 o -10 1 3 0.31 0.35 0.26 o -9 1 3 129.38 147.10 3.20 o -8 1 3 141.74 147.61 2.89 o -7 1 3 485.69 474.49 8.61 o -6 1 3 25.43 26.45 0.64 o -5 1 3 232.38 239.27 5.09 o -4 1 3 787.01 784.94 37.11 o -3 1 3 315.02 319.79 7.62 o -2 1 3 0.07 0.58 0.14 o -1 1 3 937.95 856.37 23.42 o 0 1 3 48.70 49.55 1.22 o 1 1 3 1112.35 1107.61 26.22 o 2 1 3 665.32 697.55 14.74 o 3 1 3 454.12 427.21 9.71 o 4 1 3 3.06 0.90 0.24 o 5 1 3 34.08 37.74 0.92 o 6 1 3 157.21 153.90 2.71 o 7 1 3 202.15 205.26 4.65 o 8 1 3 2.75 1.86 0.31 o 9 1 3 4.11 4.44 0.69 o -9 2 3 27.18 28.51 1.16 o -8 2 3 0.02 0.05 0.31 o -7 2 3 19.78 20.81 0.64 o -6 2 3 401.78 409.32 10.82 o -5 2 3 105.56 100.02 6.40 o -4 2 3 44.49 43.27 1.82 o -3 2 3 75.57 82.82 2.50 o -2 2 3 44.61 36.62 1.08 o -1 2 3 244.03 228.71 6.48 o 0 2 3 557.17 553.11 15.63 o 1 2 3 161.85 148.59 4.07 o 2 2 3 0.05 1.66 0.84 o 3 2 3 14.33 11.29 0.48 o 4 2 3 148.88 157.18 4.43 o 5 2 3 110.93 111.66 4.44 o 6 2 3 33.89 30.84 1.02 o 7 2 3 20.85 18.33 1.32 o 8 2 3 12.79 12.36 0.88 o 9 2 3 35.44 30.74 3.30 o -9 3 3 4.38 1.80 0.43 o -8 3 3 50.92 50.36 2.12 o -7 3 3 21.80 28.76 1.16 o -6 3 3 0.24 0.86 0.36 o -5 3 3 70.26 70.11 2.21 o -4 3 3 58.78 52.66 1.61 o -3 3 3 525.64 526.48 14.81 o -2 3 3 47.83 52.90 1.83 o -1 3 3 0.02 0.86 0.25 o 0 3 3 24.78 27.13 0.94 o 1 3 3 57.01 59.16 2.53 o 2 3 3 155.12 151.07 6.71 o 3 3 3 64.98 58.15 2.14 o 4 3 3 50.03 51.46 1.93 o 5 3 3 4.04 3.30 0.45 o 6 3 3 13.61 13.75 0.77 o 7 3 3 26.24 25.59 1.59 o 8 3 3 23.40 18.13 1.87 o -9 4 3 23.44 27.46 2.72 o -8 4 3 2.65 0.41 0.77 o -7 4 3 0.01 1.35 0.73 o -6 4 3 36.11 41.63 2.51 o -5 4 3 62.78 69.05 3.43 o -4 4 3 120.36 123.81 6.24 o -3 4 3 29.69 25.57 1.54 o -2 4 3 89.24 83.46 4.91 o -1 4 3 229.53 242.83 12.36 o 0 4 3 116.37 131.06 6.31 o 1 4 3 1.01 1.27 0.39 o 2 4 3 6.26 3.26 0.34 o 3 4 3 28.96 34.41 1.69 o 4 4 3 71.91 69.99 2.60 o 5 4 3 10.01 10.08 0.84 o 6 4 3 25.17 20.42 2.32 o -7 5 3 10.48 5.96 1.31 o -6 5 3 9.93 8.92 1.63 o -5 5 3 2.74 4.08 0.64 o -4 5 3 34.32 31.47 2.04 o -3 5 3 9.50 12.05 0.82 o -2 5 3 204.57 228.48 12.12 o -1 5 3 0.07 -0.49 0.51 o 0 5 3 71.13 72.44 3.95 o 1 5 3 1.72 2.14 0.86 o 2 5 3 65.59 70.91 5.38 o 3 5 3 0.12 0.79 0.56 o 4 5 3 1.91 0.90 0.79 o 5 5 3 2.58 2.08 1.27 o -4 6 3 39.26 45.88 4.08 o -3 6 3 1.36 2.40 1.84 o -2 6 3 35.55 33.68 1.61 o -1 6 3 25.87 21.62 1.63 o 0 6 3 14.48 13.49 1.61 o 1 6 3 0.26 -0.45 1.27 o 2 6 3 0.47 0.39 1.01 o -10 0 4 72.55 76.58 3.30 o -8 0 4 235.58 241.80 6.95 o -6 0 4 72.78 62.74 2.34 o -4 0 4 1476.45 1460.32 53.26 o -2 0 4 562.40 607.22 20.36 o 0 0 4 90.94 84.55 2.83 o 2 0 4 1336.19 1430.10 38.70 o 4 0 4 23.19 18.40 0.79 o 6 0 4 643.28 656.25 17.93 o 8 0 4 2.79 3.45 0.66 o -10 1 4 79.49 81.51 2.12 o -9 1 4 0.25 0.32 0.26 o -8 1 4 32.46 40.63 0.88 o -7 1 4 0.10 0.45 0.23 o -6 1 4 705.14 689.97 13.96 o -5 1 4 207.36 188.04 5.96 o -4 1 4 1.62 1.02 0.20 o -3 1 4 9.37 12.85 0.41 o -2 1 4 543.41 572.17 13.22 o -1 1 4 93.29 102.62 2.84 o 0 1 4 913.84 906.75 19.70 o 1 1 4 291.56 336.84 7.27 o 2 1 4 227.78 218.06 5.70 o 3 1 4 34.96 42.50 1.36 o 4 1 4 432.95 450.62 10.01 o 5 1 4 189.65 181.87 4.32 o 6 1 4 2.03 2.28 0.30 o 7 1 4 25.65 21.02 0.77 o 8 1 4 93.72 91.49 6.48 o -9 2 4 43.31 48.10 1.58 o -8 2 4 166.02 173.16 4.34 o -7 2 4 39.95 33.06 1.21 o -6 2 4 63.09 60.04 2.71 o -5 2 4 294.74 299.17 8.30 o -4 2 4 566.99 554.02 15.00 o -3 2 4 10.85 18.78 0.61 o -2 2 4 0.04 0.24 0.18 o -1 2 4 35.83 31.34 0.90 o 0 2 4 497.03 507.22 13.14 o 1 2 4 359.97 350.55 7.61 o 2 2 4 78.67 67.01 1.58 o 3 2 4 49.30 60.77 1.85 o 4 2 4 60.16 57.62 1.53 o 5 2 4 40.87 43.88 1.51 o 6 2 4 59.24 60.58 1.83 o 7 2 4 44.27 41.14 1.89 o 8 2 4 0.92 -0.90 0.97 o -9 3 4 8.33 7.16 0.73 o -8 3 4 10.46 6.11 0.54 o -7 3 4 151.25 154.96 5.25 o -6 3 4 50.40 56.46 3.12 o -5 3 4 59.44 58.56 2.09 o -4 3 4 84.89 87.40 2.63 o -3 3 4 283.93 289.53 8.48 o -2 3 4 367.47 346.53 10.58 o -1 3 4 129.30 128.38 4.16 o 0 3 4 5.18 7.56 0.65 o 1 3 4 20.07 21.20 1.54 o 2 3 4 27.82 35.05 1.26 o 3 3 4 79.06 78.00 2.46 o 4 3 4 50.47 47.09 1.98 o 5 3 4 30.25 29.80 1.34 o 6 3 4 0.90 0.82 0.60 o 7 3 4 26.86 28.85 2.85 o -9 4 4 51.39 46.50 3.75 o -8 4 4 33.67 34.17 2.10 o -7 4 4 6.89 9.16 0.73 o -6 4 4 6.04 6.16 0.60 o -5 4 4 67.37 62.33 2.98 o -4 4 4 0.61 1.59 0.32 o -3 4 4 190.89 202.68 10.21 o -2 4 4 107.80 111.99 5.23 o -1 4 4 65.45 55.10 3.02 o 0 4 4 12.01 11.03 0.79 o 1 4 4 78.84 87.34 3.97 o 2 4 4 52.35 55.70 3.05 o 3 4 4 18.07 11.78 0.88 o 4 4 4 4.57 4.50 0.69 o 5 4 4 28.72 27.52 1.78 o 6 4 4 0.77 0.58 1.27 o -7 5 4 37.86 38.37 3.37 o -6 5 4 0.01 0.04 0.64 o -5 5 4 23.14 19.84 2.08 o -4 5 4 9.70 8.82 0.75 o -3 5 4 0.01 0.75 0.47 o -2 5 4 1.26 0.71 0.51 o -1 5 4 132.54 137.34 14.03 o 0 5 4 10.77 7.21 0.71 o 1 5 4 6.93 7.59 1.29 o 2 5 4 1.86 1.48 0.66 o 3 5 4 53.69 50.28 2.87 o 4 5 4 0.50 1.46 0.92 o -1 6 4 0.13 0.84 0.92 o 0 6 4 0.33 -0.54 1.14 o -9 0 5 314.98 342.19 10.32 o -7 0 5 14.17 16.41 0.82 o -5 0 5 15.00 9.97 0.73 o -3 0 5 168.88 144.25 4.61 o -1 0 5 877.33 919.01 32.80 o 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