#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:43:23 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181281 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/59/2235971.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_2235971_Fobs loop_ _publ_author_name 'Yin, Ling' 'Wang, Yi' 'Wang, Ying-Ying' 'Wang, Jian-Wu' _publ_section_title ; Ethyl 1-(2-bromoethyl)-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxylate ; _journal_coeditor_code RZ2789 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2513 _journal_volume 68 _journal_year 2012 _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 97.184 _cell_angle_gamma 90.000 _cell_length_a 24.6908 _cell_length_b 6.7678 _cell_length_c 17.8844 _exptl_crystal_F_000 1440.00 _reflns_d_resolution_high 0.7601 _cod_data_source_file rz2789Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' shelx in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 470.54 _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 4 0 0 23474.56 24695.96 318.48 o 6 0 0 639.43 655.29 21.78 o 8 0 0 61149.76 66847.08 924.77 o 10 0 0 56066.56 57424.85 582.77 o 12 0 0 4338.67 3501.90 111.64 o 14 0 0 907.20 1432.98 75.38 o 16 0 0 769.64 736.92 42.71 o 18 0 0 24457.15 24090.02 323.49 o 20 0 0 626.73 612.41 62.96 o 22 0 0 5628.45 5935.28 241.54 o 24 0 0 3715.14 3231.61 180.09 o 26 0 0 1959.11 1941.49 126.53 o 28 0 0 4185.90 4137.05 291.27 o 30 0 0 7085.92 7356.28 471.98 o 32 0 0 1013.41 999.05 135.85 o 1 1 0 833.04 832.69 19.16 o 3 1 0 31593.70 35525.52 343.48 o 5 1 0 40212.57 44145.96 281.61 o 7 1 0 35087.47 36568.89 364.76 o 9 1 0 7116.49 7175.03 71.60 o 11 1 0 3760.27 3690.22 67.56 o 13 1 0 21076.02 21251.29 305.99 o 15 1 0 28822.32 29122.08 475.07 o 17 1 0 12445.34 12228.05 206.62 o 19 1 0 1235.79 1145.21 54.03 o 21 1 0 2789.07 2707.94 91.21 o 23 1 0 6635.86 6882.75 183.77 o 25 1 0 7967.60 8239.74 249.80 o 27 1 0 3523.76 3476.19 126.66 o 29 1 0 54.43 48.98 37.47 o 31 1 0 229.28 182.00 118.84 o 0 2 0 201047.56 233518.98 5233.71 o 2 2 0 69493.88 79817.63 509.28 o 4 2 0 35072.15 37959.25 273.63 o 6 2 0 9099.14 9093.05 75.34 o 8 2 0 13200.29 12933.37 117.35 o 10 2 0 13208.84 12042.02 430.15 o 12 2 0 23836.97 24578.14 154.85 o 14 2 0 10443.92 11444.48 150.52 o 16 2 0 3405.28 3697.90 84.55 o 18 2 0 2321.07 2339.59 70.21 o 20 2 0 47083.96 48954.72 620.37 o 22 2 0 8177.22 7925.63 259.40 o 24 2 0 64.03 42.31 30.89 o 26 2 0 490.04 529.22 184.48 o 28 2 0 2802.30 2984.27 140.97 o 30 2 0 2012.78 2131.75 113.52 o 1 3 0 13163.98 13338.95 170.80 o 3 3 0 13594.71 13366.58 149.57 o 5 3 0 28945.61 29838.43 359.19 o 7 3 0 8714.86 8910.67 162.20 o 9 3 0 36.42 52.58 16.20 o 11 3 0 449.32 428.02 39.96 o 13 3 0 8074.80 7851.41 136.97 o 15 3 0 6364.17 6611.96 120.20 o 17 3 0 4356.94 4305.96 103.34 o 19 3 0 39.42 49.33 25.53 o 21 3 0 103.86 137.43 39.62 o 23 3 0 3649.97 3531.40 128.17 o 25 3 0 2172.46 2335.28 135.20 o 27 3 0 1238.48 1343.87 88.35 o 29 3 0 1046.21 979.01 92.08 o 0 4 0 76327.48 88294.61 5407.40 o 2 4 0 2068.34 1855.81 65.01 o 4 4 0 86.74 87.67 36.36 o 6 4 0 1307.04 1205.12 49.22 o 8 4 0 3316.53 3321.47 64.14 o 10 4 0 9384.98 9862.58 161.43 o 12 4 0 3926.22 3994.88 78.33 o 14 4 0 584.38 573.34 55.62 o 16 4 0 223.43 231.05 65.88 o 18 4 0 7842.03 7835.50 177.88 o 20 4 0 173.68 121.78 53.95 o 22 4 0 34.18 54.03 30.43 o 24 4 0 523.71 396.88 77.39 o 26 4 0 83.17 74.14 47.86 o 28 4 0 1352.84 1414.52 143.55 o 1 5 0 397.94 403.98 118.28 o 3 5 0 2648.02 2456.19 103.56 o 5 5 0 759.50 643.32 49.47 o 7 5 0 1306.81 1339.43 60.07 o 9 5 0 167.27 200.46 42.70 o 11 5 0 1405.80 1397.40 59.40 o 13 5 0 568.52 627.64 58.93 o 15 5 0 1435.42 1378.43 73.03 o 17 5 0 389.13 341.02 47.26 o 19 5 0 747.91 723.26 200.31 o 21 5 0 467.22 388.21 145.46 o 23 5 0 248.81 213.19 148.60 o 25 5 0 1741.89 1828.00 117.72 o 0 6 0 610.93 732.82 273.89 o 2 6 0 29.77 40.83 54.21 o 4 6 0 8.16 40.63 57.38 o 6 6 0 275.44 308.86 106.47 o 8 6 0 667.59 635.99 169.34 o 10 6 0 87.01 65.10 45.35 o 12 6 0 12.56 51.34 35.84 o 14 6 0 288.49 296.85 100.50 o 16 6 0 229.90 221.70 83.43 o 18 6 0 239.78 198.41 96.25 o 20 6 0 958.43 764.43 183.29 o 22 6 0 762.03 743.98 144.91 o 1 7 0 81.85 58.86 73.88 o 3 7 0 534.98 561.78 119.69 o 5 7 0 1.11 10.73 38.63 o 7 7 0 85.61 140.79 75.01 o 9 7 0 45.92 47.12 41.18 o 11 7 0 328.81 241.50 118.90 o 13 7 0 6.11 0.81 54.08 o 15 7 0 11.98 33.21 40.62 o 17 7 0 0.91 41.57 37.60 o 19 7 0 501.23 316.40 178.79 o 0 8 0 145.87 180.85 347.07 o 2 8 0 37.34 47.54 46.79 o 4 8 0 10.37 28.55 45.89 o 6 8 0 202.92 154.27 103.54 o 8 8 0 263.94 223.71 100.30 o 10 8 0 491.69 353.10 231.65 o 12 8 0 289.03 225.61 112.05 o 14 8 0 61.32 43.56 77.27 o -31 1 1 108.02 78.98 68.16 o -29 1 1 486.82 359.32 166.39 o -27 1 1 3.87 18.73 32.09 o -25 1 1 984.95 864.50 68.04 o -23 1 1 1025.39 1188.83 91.86 o -21 1 1 128.63 128.02 52.88 o -19 1 1 17.02 34.77 16.52 o -17 1 1 1261.26 1166.76 40.99 o -15 1 1 793.62 747.04 38.03 o -13 1 1 14326.48 15471.00 122.79 o -11 1 1 5553.71 5614.66 73.77 o -9 1 1 1070.44 1281.96 35.33 o -7 1 1 704.02 764.60 23.86 o -5 1 1 7132.52 6915.00 70.52 o -3 1 1 10381.81 10838.08 260.91 o -1 1 1 9710.62 9886.06 114.91 o 1 1 1 339.31 350.53 15.36 o 3 1 1 8127.18 8260.14 85.01 o 5 1 1 23376.50 22713.38 189.18 o 7 1 1 95.04 159.83 15.09 o 9 1 1 309.72 221.47 24.53 o 11 1 1 757.03 885.84 30.98 o 13 1 1 9309.47 9856.11 134.19 o 15 1 1 67.27 90.88 23.27 o 17 1 1 2846.58 3037.10 61.32 o 19 1 1 12511.39 12668.40 304.66 o 21 1 1 43.45 75.57 39.68 o 23 1 1 24.44 29.98 32.05 o 25 1 1 427.50 351.11 146.16 o 27 1 1 1445.35 1555.67 123.59 o 29 1 1 8.67 1.85 48.87 o 31 1 1 1554.60 1557.67 120.29 o -30 2 1 246.75 202.25 119.84 o -28 2 1 548.33 488.63 156.86 o -26 2 1 1609.84 1632.14 93.05 o -24 2 1 1140.16 1080.42 78.47 o -22 2 1 1119.53 984.26 115.99 o -20 2 1 227.80 191.44 49.75 o -18 2 1 2724.72 2565.57 86.39 o -16 2 1 3147.80 3044.98 69.48 o -14 2 1 3231.29 3040.23 74.81 o -12 2 1 1421.33 1430.41 47.66 o -10 2 1 23.00 68.40 15.32 o -8 2 1 10840.74 10635.84 104.65 o -6 2 1 1590.21 1423.32 32.17 o -4 2 1 17410.35 17602.50 231.07 o -2 2 1 18041.62 18998.09 320.61 o 0 2 1 58608.39 64868.33 721.10 o 2 2 1 4438.41 4105.27 45.82 o 4 2 1 1591.25 1470.09 31.90 o 6 2 1 12439.38 12343.17 139.96 o 8 2 1 536.31 488.58 25.00 o 10 2 1 4685.47 4974.10 83.05 o 12 2 1 241.81 250.02 51.72 o 14 2 1 3163.57 2711.72 79.70 o 16 2 1 2044.25 1983.58 67.94 o 18 2 1 8.30 17.63 35.54 o 20 2 1 4597.91 4492.52 98.13 o 22 2 1 2385.18 2372.57 116.17 o 24 2 1 4829.54 4732.71 162.71 o 26 2 1 360.81 361.00 154.14 o 28 2 1 369.00 293.01 120.46 o 30 2 1 36.89 46.00 36.42 o -29 3 1 585.44 711.32 124.34 o -27 3 1 494.87 357.72 194.53 o -25 3 1 82.66 62.77 30.08 o -23 3 1 1024.64 944.65 108.63 o -21 3 1 6574.18 6273.84 355.88 o -19 3 1 8030.98 8170.42 184.80 o -17 3 1 523.37 473.30 72.47 o -15 3 1 412.15 435.46 48.78 o -13 3 1 702.39 598.28 36.00 o -11 3 1 9445.65 9497.68 143.54 o -9 3 1 14229.84 14435.32 320.92 o -7 3 1 3466.66 3389.24 93.81 o -5 3 1 7266.93 7701.04 97.00 o -3 3 1 5598.78 5597.76 88.26 o -1 3 1 31055.15 32670.31 338.98 o 1 3 1 13930.26 14205.26 148.99 o 3 3 1 318.30 292.04 23.93 o 5 3 1 5000.89 5183.02 79.19 o 7 3 1 10208.31 10067.33 115.26 o 9 3 1 14794.85 14948.94 133.90 o 11 3 1 21649.98 22530.38 233.48 o 13 3 1 479.98 560.45 56.05 o 15 3 1 2420.82 2530.22 79.44 o 17 3 1 2949.22 2689.14 79.94 o 19 3 1 778.37 668.24 66.75 o 21 3 1 3046.22 3086.67 113.92 o 23 3 1 60.71 80.75 39.63 o 25 3 1 9.09 13.82 38.46 o 27 3 1 212.88 158.05 86.83 o 29 3 1 1756.52 1968.32 108.37 o -28 4 1 1543.13 1554.76 129.61 o -26 4 1 3413.36 3631.04 175.78 o -24 4 1 3774.58 3651.49 198.10 o -22 4 1 36.38 33.23 26.35 o -20 4 1 664.90 657.77 60.94 o -18 4 1 3031.68 3037.47 97.99 o -16 4 1 8311.49 8142.63 172.82 o -14 4 1 4636.42 4278.41 87.87 o -12 4 1 977.82 965.38 47.88 o -10 4 1 950.42 986.88 34.79 o -8 4 1 2345.26 2316.74 51.17 o -6 4 1 25878.16 26814.20 386.64 o -4 4 1 6056.84 5787.80 126.50 o -2 4 1 55.67 58.54 18.85 o 0 4 1 15168.88 16230.10 223.95 o 2 4 1 16979.15 17057.75 228.98 o 4 4 1 33108.40 34248.52 391.11 o 6 4 1 6155.66 6190.57 94.85 o 8 4 1 483.77 469.93 49.70 o 10 4 1 47.13 93.78 27.42 o 12 4 1 11924.09 11864.00 185.62 o 14 4 1 11070.95 10803.89 221.19 o 16 4 1 5002.80 4736.77 128.29 o 18 4 1 2388.91 2421.90 81.14 o 20 4 1 12507.90 12267.50 242.00 o 22 4 1 961.34 874.60 75.81 o 24 4 1 845.13 837.59 101.37 o 26 4 1 3407.71 3366.99 242.24 o 28 4 1 81.86 89.61 77.00 o -25 5 1 418.57 325.80 244.50 o -23 5 1 2173.29 2104.63 158.48 o -21 5 1 4568.06 4574.57 187.16 o -19 5 1 1759.19 1721.18 93.22 o -17 5 1 792.05 806.91 84.16 o -15 5 1 166.75 172.32 61.92 o -13 5 1 9523.09 9994.43 217.47 o -11 5 1 7767.82 7893.23 135.12 o -9 5 1 9386.31 9278.40 359.24 o -7 5 1 691.62 665.66 55.77 o -5 5 1 275.10 220.93 61.93 o -3 5 1 7589.62 7632.22 186.19 o -1 5 1 12742.34 12409.20 372.76 o 1 5 1 8320.37 8462.31 255.70 o 3 5 1 1465.07 1379.05 75.01 o 5 5 1 1067.64 1017.92 54.70 o 7 5 1 4694.75 4545.19 98.69 o 9 5 1 7738.74 7643.42 156.27 o 11 5 1 1427.94 1371.27 72.01 o 13 5 1 3440.78 3573.35 118.77 o 15 5 1 39.90 39.62 27.00 o 17 5 1 3889.93 3942.04 121.73 o 19 5 1 6129.53 6168.63 170.85 o 21 5 1 4005.48 4049.83 214.27 o 23 5 1 1053.42 1050.06 111.96 o 25 5 1 553.72 368.41 205.92 o -22 6 1 3181.81 3047.66 154.06 o -20 6 1 6.35 25.85 33.91 o -18 6 1 3165.49 3242.45 182.58 o -16 6 1 5386.99 5602.18 199.29 o -14 6 1 6456.66 6658.82 191.01 o -12 6 1 636.65 642.99 111.64 o -10 6 1 540.27 575.50 158.63 o -8 6 1 7740.78 8473.55 332.37 o -6 6 1 5836.39 6293.02 258.94 o -4 6 1 7824.67 8506.05 325.88 o -2 6 1 730.16 778.99 88.54 o 0 6 1 11289.53 11558.02 508.80 o 2 6 1 1563.66 1619.11 96.39 o 4 6 1 3157.73 3257.58 146.36 o 6 6 1 5767.56 5980.34 186.71 o 8 6 1 3755.08 3631.77 177.44 o 10 6 1 973.38 1031.29 71.88 o 12 6 1 3981.90 4094.67 150.51 o 14 6 1 4098.60 4062.53 147.08 o 16 6 1 3958.90 4364.05 174.99 o 18 6 1 41.04 71.27 48.29 o 20 6 1 1560.05 1419.65 102.68 o 22 6 1 3556.63 3639.27 178.11 o -19 7 1 2283.21 2314.79 158.21 o -17 7 1 311.97 200.80 109.31 o -15 7 1 502.94 348.72 182.69 o -13 7 1 630.14 690.64 276.31 o -11 7 1 4452.46 4797.30 202.86 o -9 7 1 1358.49 1323.07 100.23 o -7 7 1 2013.10 1997.90 112.19 o -5 7 1 90.72 89.54 73.58 o -3 7 1 3992.06 4040.52 232.89 o -1 7 1 5405.44 5584.66 176.60 o 1 7 1 4588.30 4682.28 156.66 o 3 7 1 856.50 950.07 131.52 o 5 7 1 243.63 212.92 82.33 o 7 7 1 5695.89 6102.65 233.03 o 9 7 1 5121.86 5609.56 220.56 o 11 7 1 4639.91 4804.10 210.90 o 13 7 1 10.38 54.43 42.72 o 15 7 1 565.67 471.33 119.26 o 17 7 1 1258.96 1160.15 115.94 o 19 7 1 2877.51 2995.21 166.43 o -14 8 1 962.33 830.73 211.66 o -12 8 1 674.77 540.35 108.12 o -10 8 1 155.57 114.34 68.91 o -8 8 1 1458.63 1463.74 109.43 o -6 8 1 2331.18 2545.62 125.74 o -4 8 1 1224.70 1422.45 123.64 o -2 8 1 1394.05 1269.16 132.05 o 0 8 1 319.24 206.18 149.93 o 2 8 1 3873.83 3780.25 250.68 o 4 8 1 3750.99 4004.47 216.86 o 6 8 1 2533.94 2716.56 221.20 o 8 8 1 106.25 32.38 53.50 o 10 8 1 184.18 133.72 71.70 o 12 8 1 579.16 604.64 103.24 o -32 0 2 2764.53 3013.28 220.15 o -30 0 2 3245.33 3239.15 226.70 o -28 0 2 2782.60 2797.72 205.42 o -26 0 2 643.09 449.66 249.07 o -24 0 2 5165.86 5064.00 246.28 o -22 0 2 63787.20 58083.95 3547.53 o -20 0 2 5469.12 5389.51 245.06 o -18 0 2 5540.83 5230.34 226.59 o -16 0 2 6443.13 7267.00 188.93 o -14 0 2 23818.14 22884.25 687.34 o -12 0 2 24276.46 23737.21 361.84 o -10 0 2 71541.07 79267.52 1912.84 o -8 0 2 8257.52 8073.63 93.34 o -6 0 2 2228.82 2335.37 82.57 o -4 0 2 72569.22 77851.61 380.44 o -2 0 2 3365.75 3438.56 37.60 o 0 0 2 45368.57 49882.09 442.47 o 2 0 2 36568.81 39004.48 225.61 o 4 0 2 2882.27 2570.33 46.88 o 6 0 2 80329.09 85185.34 496.97 o 8 0 2 59406.11 61829.25 451.50 o 10 0 2 10021.76 9312.01 137.59 o 12 0 2 13063.91 12710.88 269.75 o 14 0 2 10867.92 10466.39 175.17 o 16 0 2 8432.42 8095.18 187.42 o 18 0 2 19722.17 19009.42 410.09 o 20 0 2 36796.18 34540.84 1807.68 o 22 0 2 118.70 160.37 64.82 o 24 0 2 4487.63 4381.11 251.75 o 26 0 2 1006.75 962.93 166.11 o 28 0 2 2835.00 3051.70 195.06 o 30 0 2 6004.63 6398.00 367.08 o -31 1 2 198.10 175.09 75.68 o -29 1 2 2169.30 2222.74 116.02 o -27 1 2 5796.82 5990.26 186.55 o -25 1 2 6595.72 6588.79 172.81 o -23 1 2 732.51 695.09 109.72 o -21 1 2 56.57 73.22 38.60 o -19 1 2 6239.79 6078.93 105.32 o -17 1 2 22970.67 22793.75 411.37 o -15 1 2 20897.42 21888.86 537.62 o -13 1 2 5503.24 5490.32 91.50 o -11 1 2 2588.83 2608.90 61.42 o -9 1 2 19782.65 19140.87 157.17 o -7 1 2 50525.99 54165.38 345.91 o -5 1 2 49093.75 53872.88 751.49 o -3 1 2 5085.59 5054.36 70.72 o -1 1 2 10195.57 10289.10 90.87 o 1 1 2 19958.79 21569.14 210.48 o 3 1 2 43681.66 48134.04 212.08 o 5 1 2 58216.88 63775.91 502.07 o 7 1 2 5406.69 5242.51 41.35 o 9 1 2 904.79 820.48 24.31 o 11 1 2 21109.81 21244.10 256.85 o 13 1 2 29589.58 29990.17 476.98 o 15 1 2 15263.90 15127.07 157.40 o 17 1 2 2059.05 1863.86 58.42 o 19 1 2 3378.09 3230.13 75.44 o 21 1 2 7399.92 7020.80 185.73 o 23 1 2 6316.38 6462.36 204.75 o 25 1 2 3488.44 3554.96 124.13 o 27 1 2 566.48 479.61 167.82 o 29 1 2 248.19 242.73 114.26 o 31 1 2 1744.77 1672.55 107.42 o -30 2 2 3920.20 4243.52 157.86 o -28 2 2 372.56 281.79 150.32 o -26 2 2 2166.30 1989.84 98.91 o -24 2 2 3961.91 3967.19 128.10 o -22 2 2 458.44 391.08 84.46 o -20 2 2 14786.36 14719.62 182.52 o -18 2 2 601.03 565.73 47.59 o -16 2 2 169.60 280.54 70.50 o -14 2 2 5190.02 5125.19 83.96 o -12 2 2 21561.11 21415.98 508.82 o -10 2 2 7449.89 6561.71 182.88 o -8 2 2 7975.52 8104.51 84.76 o -6 2 2 36.20 76.77 17.14 o -4 2 2 5393.08 5253.88 65.99 o -2 2 2 221406.11 253805.47 3985.67 o 0 2 2 28304.95 28970.31 222.53 o 2 2 2 230.41 201.96 15.34 o 4 2 2 2534.77 2537.73 43.93 o 6 2 2 8970.04 8660.56 82.35 o 8 2 2 20345.64 20223.96 177.22 o 10 2 2 23844.52 24106.66 166.54 o 12 2 2 165.99 150.38 32.71 o 14 2 2 108.76 122.09 33.09 o 16 2 2 11130.95 11159.55 157.23 o 18 2 2 6129.14 5962.23 200.39 o 20 2 2 373.62 439.55 89.21 o 22 2 2 4374.00 4247.29 163.28 o 24 2 2 110.79 125.43 55.74 o 26 2 2 6886.75 7082.45 273.76 o 28 2 2 6897.71 6976.49 181.05 o 30 2 2 738.40 643.21 98.16 o -29 3 2 1301.59 1362.55 134.30 o -27 3 2 3123.73 3306.75 145.80 o -25 3 2 2394.49 2374.25 108.45 o -23 3 2 5400.54 5176.52 153.32 o -21 3 2 3615.55 3405.62 111.77 o -19 3 2 6028.31 6031.34 155.19 o -17 3 2 5046.28 5299.09 112.12 o -15 3 2 6459.25 6417.07 97.40 o -13 3 2 2479.64 2368.55 59.28 o -11 3 2 66.53 150.16 44.92 o -9 3 2 18854.54 19895.31 162.06 o -7 3 2 15157.74 15295.33 195.70 o -5 3 2 3025.53 2831.77 135.06 o -3 3 2 4459.71 4530.61 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