#------------------------------------------------------------------------------ #$Date: 2013-08-28 13:42:33 +0300 (Wed, 28 Aug 2013) $ #$Revision: 88054 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/79/2237982.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_2237982_Fobs loop_ _publ_author_name 'Srinivasan, Thothadri' 'Kalpana, Venkatesan' 'Rajakumar, Perumal' 'Velmurugan, Devadasan' _publ_section_title ; Methyl 3,5-bis[(3-chloropyrazin-2-yl)oxy]benzoate ; _journal_coeditor_code PV2625 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o777 _journal_volume 69 _journal_year 2013 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 88.592 _cell_angle_beta 74.974 _cell_angle_gamma 73.231 _cell_length_a 8.5437 _cell_length_b 9.2984 _cell_length_c 11.5453 _exptl_crystal_F_000 400.00 _reflns_d_resolution_high 0.7945 _[local]_cod_data_source_file pv2625Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 229 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 128.43 _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' 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 30.71 36.28 0.45 o 2 0 0 314.87 308.72 3.56 o 3 0 0 59.69 55.40 0.73 o 4 0 0 364.07 433.23 5.03 o 5 0 0 0.86 3.72 0.25 o 6 0 0 345.68 338.19 4.04 o 7 0 0 39.13 46.05 0.81 o 8 0 0 12.68 18.65 0.54 o 9 0 0 69.01 65.19 1.39 o -9 1 0 0.53 0.60 0.33 o -8 1 0 64.18 67.34 1.21 o -7 1 0 21.95 18.58 0.51 o -6 1 0 25.52 26.38 0.52 o -5 1 0 415.26 433.52 5.08 o -4 1 0 499.30 515.62 5.97 o -3 1 0 1353.56 1368.86 14.72 o -2 1 0 223.40 195.03 2.15 o -1 1 0 676.83 675.17 10.22 o 0 1 0 47.75 52.45 1.03 o 1 1 0 462.32 485.52 8.53 o 2 1 0 3023.58 3069.25 38.06 o 3 1 0 1267.58 1389.99 15.80 o 4 1 0 562.21 623.84 7.18 o 5 1 0 253.55 244.85 2.92 o 6 1 0 20.41 23.04 0.44 o 7 1 0 30.39 27.35 0.57 o 8 1 0 9.31 9.22 0.48 o 9 1 0 2.05 2.86 0.41 o 10 1 0 0.62 0.79 0.36 o -9 2 0 0.16 -0.38 0.38 o -8 2 0 0.76 -0.12 0.28 o -7 2 0 7.09 8.80 0.39 o -6 2 0 11.20 9.96 0.35 o -5 2 0 35.66 37.54 0.58 o -4 2 0 615.12 628.44 6.85 o -3 2 0 164.67 175.56 1.99 o -2 2 0 2834.30 2851.69 33.05 o -1 2 0 2361.17 2224.82 28.76 o 0 2 0 933.06 1001.90 14.15 o 1 2 0 2917.62 2836.55 44.46 o 2 2 0 6416.99 6311.86 109.87 o 3 2 0 837.52 795.60 15.01 o 4 2 0 9.02 9.21 0.23 o 5 2 0 1857.95 1915.08 21.79 o 6 2 0 550.25 508.40 6.30 o 7 2 0 13.81 12.14 0.43 o 8 2 0 117.53 116.95 2.12 o 9 2 0 35.23 28.10 0.87 o 10 2 0 10.64 13.74 0.66 o -8 3 0 1.27 0.52 0.61 o -7 3 0 10.07 13.43 0.65 o -6 3 0 546.56 581.86 7.40 o -5 3 0 820.87 797.76 10.00 o -4 3 0 28.17 21.21 0.40 o -3 3 0 306.01 333.82 4.34 o -2 3 0 11.68 11.97 0.27 o -1 3 0 90.71 95.96 1.28 o 0 3 0 118.66 110.84 2.05 o 1 3 0 2153.65 2043.49 32.59 o 2 3 0 735.94 696.38 10.80 o 3 3 0 1301.66 1394.84 39.08 o 4 3 0 1646.99 1628.00 20.06 o 5 3 0 108.19 122.20 1.57 o 6 3 0 8.46 5.76 0.28 o 7 3 0 0.15 -0.29 0.29 o 8 3 0 16.10 16.49 0.57 o 9 3 0 10.61 10.16 0.50 o 10 3 0 11.28 10.17 0.62 o -8 4 0 7.71 5.78 0.71 o -7 4 0 0.17 0.08 0.32 o -6 4 0 25.67 23.52 0.66 o -5 4 0 1.10 1.33 0.35 o -4 4 0 176.16 165.24 2.51 o -3 4 0 1.64 2.31 0.20 o -2 4 0 98.23 114.77 1.56 o -1 4 0 81.95 99.09 1.45 o 0 4 0 734.38 723.93 26.86 o 1 4 0 369.81 374.65 8.22 o 2 4 0 820.00 744.51 33.91 o 3 4 0 225.34 224.44 3.17 o 4 4 0 546.44 572.10 7.13 o 5 4 0 95.59 95.38 1.23 o 6 4 0 79.44 79.64 1.29 o 7 4 0 17.38 16.48 0.59 o 8 4 0 27.94 27.13 0.75 o 9 4 0 0.33 0.16 0.27 o 10 4 0 4.92 3.37 0.43 o -7 5 0 40.48 44.31 1.32 o -6 5 0 36.08 38.96 0.91 o -5 5 0 3.84 3.80 0.32 o -4 5 0 140.88 139.45 2.92 o -3 5 0 119.40 110.26 1.96 o -2 5 0 9.67 10.12 0.31 o -1 5 0 30.03 26.73 0.51 o 0 5 0 999.89 966.81 18.53 o 1 5 0 2396.92 2382.97 45.40 o 2 5 0 70.58 95.02 2.49 o 3 5 0 5.04 7.41 0.65 o 4 5 0 14.37 11.48 0.32 o 5 5 0 208.29 214.14 2.94 o 6 5 0 6.05 8.13 0.67 o 7 5 0 533.96 536.99 8.29 o 8 5 0 121.13 118.90 2.12 o 9 5 0 0.75 0.42 0.28 o 10 5 0 2.09 0.97 0.32 o -6 6 0 0.01 -0.07 0.30 o -5 6 0 19.86 20.14 0.60 o -4 6 0 33.08 31.49 1.01 o -3 6 0 292.16 297.28 4.85 o -2 6 0 45.54 44.79 0.91 o -1 6 0 331.82 332.50 6.26 o 0 6 0 227.56 240.04 5.94 o 1 6 0 13.71 7.82 0.54 o 2 6 0 95.75 83.93 1.57 o 3 6 0 285.99 295.97 6.26 o 4 6 0 216.84 225.98 4.39 o 5 6 0 2.43 2.40 0.25 o 6 6 0 325.04 332.16 4.58 o 7 6 0 132.81 124.03 2.16 o 8 6 0 2.44 3.89 0.32 o 9 6 0 14.98 12.10 0.51 o 10 6 0 0.23 0.17 0.60 o -6 7 0 41.84 56.38 1.39 o -5 7 0 8.35 7.47 0.43 o -4 7 0 27.23 28.35 0.87 o -3 7 0 281.36 286.30 5.58 o -2 7 0 214.19 202.26 5.22 o -1 7 0 33.82 29.71 1.19 o 0 7 0 87.40 89.63 2.52 o 1 7 0 17.82 17.95 0.86 o 2 7 0 7.17 7.64 0.52 o 3 7 0 19.00 16.03 0.77 o 4 7 0 29.93 30.74 0.93 o 5 7 0 86.18 89.07 2.03 o 6 7 0 404.18 388.09 7.48 o 7 7 0 0.72 1.31 0.35 o 8 7 0 22.72 20.85 0.81 o 9 7 0 33.42 34.45 1.09 o -5 8 0 22.18 25.45 0.72 o -4 8 0 5.57 4.80 0.39 o -3 8 0 24.04 28.30 1.31 o -2 8 0 0.03 1.02 0.62 o -1 8 0 42.18 40.29 1.48 o 0 8 0 3.94 3.79 0.49 o 1 8 0 172.52 172.02 4.50 o 2 8 0 959.49 927.90 21.88 o 3 8 0 284.26 274.77 6.51 o 4 8 0 1.56 2.42 0.38 o 5 8 0 0.10 0.02 0.32 o 6 8 0 31.80 29.27 1.02 o 7 8 0 0.36 0.23 0.54 o 8 8 0 73.44 71.44 1.71 o 9 8 0 0.70 0.76 0.37 o -3 9 0 81.08 89.64 2.77 o -2 9 0 47.71 46.28 1.94 o -1 9 0 0.23 0.00 0.37 o 0 9 0 56.47 55.14 1.86 o 1 9 0 13.61 11.77 0.78 o 2 9 0 68.92 68.13 2.08 o 3 9 0 34.64 38.42 2.18 o 4 9 0 34.93 37.20 1.16 o 5 9 0 0.08 0.25 0.32 o 6 9 0 0.34 -0.10 0.36 o 7 9 0 1.03 1.56 0.55 o 8 9 0 23.92 23.49 1.32 o -2 10 0 45.43 54.66 2.08 o -1 10 0 1.40 2.08 0.60 o 0 10 0 21.04 20.71 1.12 o 1 10 0 11.82 12.35 0.86 o 2 10 0 4.67 4.18 0.60 o 3 10 0 75.76 75.43 3.58 o 4 10 0 32.96 33.79 2.26 o 5 10 0 11.03 13.11 0.77 o 6 10 0 10.07 9.47 0.65 o 7 10 0 12.75 14.95 1.10 o 0 11 0 4.18 3.49 0.63 o 1 11 0 1.20 0.65 0.52 o 2 11 0 7.43 8.52 0.82 o 3 11 0 81.79 86.32 4.04 o 4 11 0 1.05 0.40 0.49 o 5 11 0 15.70 11.89 1.09 o 6 11 0 14.97 16.77 0.93 o -5 -11 1 66.58 72.65 2.47 o -4 -11 1 16.25 17.98 1.08 o -3 -11 1 40.33 45.41 2.64 o -2 -11 1 0.48 0.78 0.93 o -1 -11 1 0.94 1.20 0.60 o 0 -11 1 9.58 11.18 0.93 o -7 -10 1 4.22 4.61 0.61 o -6 -10 1 2.00 2.26 0.50 o -5 -10 1 20.10 20.00 0.95 o -4 -10 1 9.61 9.82 0.82 o -3 -10 1 23.63 20.69 1.56 o -2 -10 1 68.75 62.68 3.11 o -1 -10 1 0.21 0.97 0.49 o 0 -10 1 17.31 20.32 1.08 o 1 -10 1 30.58 35.85 1.53 o 2 -10 1 0.01 0.35 0.60 o -8 -9 1 6.73 7.40 0.58 o -7 -9 1 0.31 0.99 0.45 o -6 -9 1 9.66 6.71 0.59 o -5 -9 1 0.57 0.52 0.54 o -4 -9 1 68.14 71.66 1.88 o -3 -9 1 3.90 3.11 0.78 o -2 -9 1 6.81 5.29 0.93 o -1 -9 1 77.16 72.58 2.30 o 0 -9 1 7.95 6.62 0.78 o 1 -9 1 48.46 48.74 3.19 o 2 -9 1 42.68 47.22 1.30 o 3 -9 1 21.11 28.14 1.00 o 4 -9 1 0.96 0.16 0.52 o -9 -8 1 65.82 61.48 2.12 o -8 -8 1 4.80 6.54 0.55 o -7 -8 1 0.00 -0.24 0.24 o -6 -8 1 31.57 30.31 1.04 o -5 -8 1 80.87 65.54 1.67 o -4 -8 1 141.42 137.69 2.95 o -3 -8 1 196.85 190.43 3.88 o -2 -8 1 142.27 135.31 5.29 o -1 -8 1 95.72 92.01 2.63 o 0 -8 1 30.40 29.12 1.19 o 1 -8 1 131.15 127.12 8.09 o 2 -8 1 67.46 62.35 1.53 o 3 -8 1 260.56 243.68 4.82 o 4 -8 1 24.14 28.26 0.83 o 5 -8 1 0.20 -0.24 0.26 o -9 -7 1 53.49 44.93 1.30 o -8 -7 1 17.38 19.46 0.60 o -7 -7 1 1.12 3.10 0.67 o -6 -7 1 48.49 48.08 1.07 o -5 -7 1 38.37 38.16 0.90 o -4 -7 1 217.35 208.84 4.21 o -3 -7 1 4.47 5.59 0.45 o -2 -7 1 12.26 17.26 1.24 o -1 -7 1 404.13 385.62 9.35 o 0 -7 1 14.78 11.30 0.75 o 1 -7 1 161.20 170.49 4.06 o 2 -7 1 0.46 1.06 0.80 o 3 -7 1 247.45 243.02 4.04 o 4 -7 1 89.53 90.35 1.78 o 5 -7 1 7.42 6.77 0.42 o 6 -7 1 1.10 1.38 0.33 o -9 -6 1 17.21 18.96 0.80 o -8 -6 1 14.73 9.99 0.46 o -7 -6 1 350.76 321.31 5.09 o -6 -6 1 129.30 121.81 1.89 o -5 -6 1 124.80 118.76 1.82 o -4 -6 1 348.25 317.47 4.27 o -3 -6 1 309.01 283.90 4.57 o -2 -6 1 54.73 50.10 2.60 o -1 -6 1 17.34 11.65 0.47 o 0 -6 1 5.05 5.38 0.29 o 1 -6 1 7.30 4.24 0.26 o 2 -6 1 292.47 287.45 5.53 o 3 -6 1 314.71 313.73 5.11 o 4 -6 1 15.09 15.05 0.59 o 5 -6 1 0.05 -0.28 0.28 o 6 -6 1 36.17 35.14 0.86 o 7 -6 1 22.56 24.36 0.93 o -10 -5 1 32.66 33.61 1.02 o -9 -5 1 2.13 2.96 0.44 o -8 -5 1 3.23 4.20 0.36 o -7 -5 1 17.55 13.54 0.48 o -6 -5 1 16.07 16.22 0.52 o -5 -5 1 23.88 21.61 1.13 o -4 -5 1 67.26 76.16 1.22 o -3 -5 1 650.73 687.69 8.05 o -2 -5 1 852.90 831.02 11.38 o -1 -5 1 429.37 439.30 9.92 o 0 -5 1 261.66 270.16 6.41 o 1 -5 1 3.94 6.97 0.34 o 2 -5 1 174.05 164.31 2.40 o 3 -5 1 4.55 4.86 0.43 o 4 -5 1 5.70 4.02 0.40 o 5 -5 1 1.95 0.77 0.25 o 6 -5 1 4.71 5.23 0.35 o 7 -5 1 1.24 0.78 0.36 o -10 -4 1 3.74 5.10 0.50 o -9 -4 1 0.41 0.28 0.27 o -8 -4 1 16.12 16.86 0.86 o -7 -4 1 108.80 103.26 1.69 o -6 -4 1 859.61 820.81 12.51 o -5 -4 1 609.00 610.59 7.67 o -4 -4 1 54.31 59.13 0.88 o -3 -4 1 1394.62 1393.78 22.65 o -2 -4 1 929.83 950.14 16.05 o -1 -4 1 169.57 199.29 2.77 o 0 -4 1 81.56 83.43 1.52 o 1 -4 1 2003.84 2155.00 56.59 o 2 -4 1 19.70 9.87 0.30 o 3 -4 1 859.88 874.21 11.12 o 4 -4 1 43.25 50.11 0.94 o 5 -4 1 62.55 59.74 1.12 o 6 -4 1 11.61 14.07 0.50 o 7 -4 1 2.96 2.64 0.49 o 8 -4 1 25.64 26.82 0.98 o -10 -3 1 13.25 15.33 0.97 o -9 -3 1 0.93 0.12 0.32 o -8 -3 1 58.73 58.14 1.22 o -7 -3 1 155.98 156.88 2.41 o -6 -3 1 13.38 18.49 0.51 o -5 -3 1 0.65 0.73 0.14 o -4 -3 1 1943.56 2035.86 23.45 o -3 -3 1 175.45 209.00 2.68 o -2 -3 1 2666.79 2599.58 35.76 o -1 -3 1 647.55 639.70 15.74 o 0 -3 1 3.71 4.08 0.54 o 1 -3 1 230.84 223.51 3.68 o 2 -3 1 200.01 209.56 3.07 o 3 -3 1 319.54 307.56 3.67 o 4 -3 1 545.18 552.06 6.04 o 5 -3 1 98.87 93.74 1.26 o 6 -3 1 29.75 32.39 0.61 o 7 -3 1 14.65 13.41 0.55 o 8 -3 1 0.02 0.10 0.36 o -10 -2 1 3.91 2.36 0.49 o -9 -2 1 4.24 3.13 0.41 o -8 -2 1 82.43 79.89 1.41 o -7 -2 1 262.42 260.65 3.40 o -6 -2 1 5.65 5.03 0.26 o -5 -2 1 143.83 160.59 2.00 o -4 -2 1 573.46 622.53 7.18 o -3 -2 1 3173.67 3345.74 38.05 o -2 -2 1 817.92 840.49 10.05 o -1 -2 1 620.50 640.33 8.10 o 0 -2 1 282.54 281.13 4.72 o 1 -2 1 221.30 235.61 3.03 o 2 -2 1 56.34 47.65 0.83 o 3 -2 1 1850.56 1945.72 20.81 o 4 -2 1 26.58 18.09 0.68 o 5 -2 1 18.53 22.47 0.44 o 6 -2 1 90.47 99.14 1.45 o 7 -2 1 13.79 16.43 0.49 o 8 -2 1 64.04 62.37 1.21 o 9 -2 1 14.15 14.55 0.65 o -9 -1 1 12.54 15.33 0.58 o -8 -1 1 10.58 10.68 0.41 o -7 -1 1 8.13 8.12 0.35 o -6 -1 1 0.28 0.29 0.31 o -5 -1 1 42.27 53.69 0.79 o -4 -1 1 262.18 284.85 3.36 o -3 -1 1 31.50 22.36 0.39 o -2 -1 1 15669.45 14327.93 327.12 o -1 -1 1 5104.21 5096.83 121.66 o 0 -1 1 36.12 37.90 0.60 o 1 -1 1 3175.23 3191.01 37.01 o 2 -1 1 23.65 25.42 0.37 o 3 -1 1 973.94 968.75 10.42 o 4 -1 1 1573.62 1479.31 15.87 o 5 -1 1 95.97 121.56 1.55 o 6 -1 1 305.29 342.73 4.10 o 7 -1 1 0.68 0.54 0.29 o 8 -1 1 14.69 17.89 0.57 o 9 -1 1 2.13 1.88 0.29 o -9 0 1 0.15 0.87 0.30 o -8 0 1 0.30 -0.01 0.21 o -7 0 1 526.25 513.87 6.92 o -6 0 1 110.73 105.59 1.42 o -5 0 1 2.17 2.77 0.17 o -4 0 1 2.38 1.94 0.15 o -3 0 1 1.10 0.66 0.07 o -2 0 1 2480.59 2572.71 29.43 o -1 0 1 719.29 707.95 8.10 o 0 0 1 1355.93 1188.42 19.66 o 1 0 1 260.70 254.83 3.00 o 2 0 1 3539.62 3525.31 40.27 o 3 0 1 123.47 114.61 1.38 o 4 0 1 480.38 500.91 5.77 o 5 0 1 248.89 250.83 3.00 o 6 0 1 86.23 100.55 1.34 o 7 0 1 1.00 1.20 0.18 o 8 0 1 0.54 1.60 1.04 o 9 0 1 83.56 75.73 1.58 o 10 0 1 5.22 4.84 0.50 o -9 1 1 25.05 28.67 1.03 o -8 1 1 66.04 69.19 1.24 o -7 1 1 19.26 19.97 0.56 o -6 1 1 20.72 20.82 0.47 o -5 1 1 88.04 82.42 1.12 o -4 1 1 415.86 445.90 5.20 o -3 1 1 148.39 136.20 1.66 o -2 1 1 84.12 62.35 0.86 o -1 1 1 1679.34 1660.70 26.64 o 0 1 1 54.82 59.71 2.88 o 1 1 1 1340.49 1280.42 27.83 o 2 1 1 16.45 19.66 0.31 o 3 1 1 349.98 318.66 3.68 o 4 1 1 1468.46 1493.57 16.96 o 5 1 1 290.82 325.24 3.83 o 6 1 1 574.33 596.93 6.95 o 7 1 1 45.78 53.85 0.88 o 8 1 1 186.35 178.36 2.71 o 9 1 1 44.03 43.28 1.14 o 10 1 1 0.45 1.02 0.34 o -8 2 1 10.28 13.09 0.86 o -7 2 1 98.11 98.77 1.68 o -6 2 1 11.78 11.02 0.37 o -5 2 1 70.65 71.88 1.07 o -4 2 1 1.49 2.88 0.20 o -3 2 1 24.91 24.49 0.52 o -2 2 1 1235.81 1257.69 17.17 o -1 2 1 2773.42 2702.21 41.89 o 0 2 1 3685.38 3296.79 60.18 o 1 2 1 4565.51 4220.92 91.47 o 2 2 1 654.13 642.08 10.24 o 3 2 1 274.37 284.50 3.65 o 4 2 1 103.15 80.41 1.18 o 5 2 1 251.15 230.64 2.79 o 6 2 1 148.85 147.29 2.00 o 7 2 1 30.89 27.14 0.68 o 8 2 1 78.69 67.17 1.35 o 9 2 1 21.24 18.32 0.64 o 10 2 1 1.07 0.29 0.36 o -8 3 1 6.45 7.90 0.71 o -7 3 1 11.34 12.45 0.58 o -6 3 1 140.64 135.49 2.39 o -5 3 1 189.75 197.42 2.97 o -4 3 1 12.97 15.28 0.40 o -3 3 1 69.95 74.93 1.80 o -2 3 1 0.10 0.12 0.12 o -1 3 1 291.05 338.71 7.67 o 0 3 1 2940.80 2939.52 119.37 o 1 3 1 63.76 69.45 1.70 o 2 3 1 161.81 162.07 11.28 o 3 3 1 59.34 61.10 1.29 o 4 3 1 349.58 387.05 5.52 o 5 3 1 187.01 187.45 2.46 o 6 3 1 34.86 39.96 0.72 o 7 3 1 0.51 0.12 0.21 o 8 3 1 1.28 2.10 0.27 o 9 3 1 0.03 0.14 0.27 o 10 3 1 19.78 19.56 0.75 o -8 4 1 13.96 18.50 1.04 o -7 4 1 1.50 0.72 0.40 o -6 4 1 7.32 6.83 0.39 o -5 4 1 394.07 406.61 5.79 o -4 4 1 166.97 172.44 2.58 o -3 4 1 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