#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:38:41 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180794 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/25/2012507.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_2012507_Fobs loop_ _publ_author_name 'Ziyat, Hossni' 'Ait Itto, My Youssef' 'Ait Ali, Mustapha' 'Karim, Abdellah' 'Riahi, Abdelkhalek' 'Daran, Jean-Claude' _publ_section_title ; Stereochemistry of two new polyfunctionalized gem-dihalocyclopropanes ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o90 _journal_page_last o93 _journal_volume 58 _journal_year 2002 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.4006 _cell_length_b 9.7511 _cell_length_c 18.0171 _exptl_crystal_F_000 704.00 _reflns_d_resolution_high 0.8088 _cod_data_source_file jz14833sup3.hkl _cod_data_source_block 3 #BEGIN Tags that were not found in dictionaries: _shelx_title ' CRYSTALS_cif in space group P 21 21 21' _shelx_refln_list_code 4 _shelx_f_calc_maximum 231.63 _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' '-x, y+1/2, -z+1/2' '-x+1/2, -y, 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 1 0 10463.80 8999.25 339.42 o 3 1 0 796.23 762.15 49.25 o 4 1 0 5642.47 4788.74 80.45 o 0 2 0 5625.17 5533.56 60.16 o 1 2 0 15181.78 16711.06 418.81 o 3 2 0 19266.33 17440.34 413.45 o 4 2 0 403.33 394.00 31.86 o 5 2 0 113.25 122.32 47.12 o 1 3 0 15568.68 14322.25 1647.31 o 2 3 0 16169.78 14927.99 1299.03 o 3 3 0 423.50 381.79 39.34 o 4 3 0 1340.14 1567.72 78.15 o 5 3 0 1465.12 1577.64 160.92 o 1 4 0 5463.73 5316.46 1076.32 o 2 4 0 915.75 764.54 25.33 o 3 4 0 11.31 26.63 20.15 o 6 4 0 1089.33 1065.85 38.06 o 1 5 0 675.96 680.89 69.68 o 2 5 0 2687.45 2533.04 129.23 o 3 5 0 1531.77 1515.67 160.39 o 4 5 0 4012.23 3583.38 54.14 o 5 5 0 2072.87 2328.45 172.95 o 6 5 0 189.30 217.57 55.14 o 7 5 0 10.42 -7.02 55.14 o 0 6 0 2713.20 2546.90 66.17 o 1 6 0 583.42 582.44 28.75 o 2 6 0 1044.04 937.45 37.10 o 3 6 0 4533.38 3658.58 47.12 o 4 6 0 2134.53 2112.17 74.42 o 5 6 0 60.15 62.99 36.51 o 7 6 0 559.56 578.51 45.12 o 1 7 0 4085.70 4138.83 46.12 o 3 7 0 1717.53 1769.94 32.25 o 4 7 0 11.90 -1.15 18.41 o 5 7 0 13.68 3.01 53.14 o 7 7 0 0.84 32.08 81.21 o 1 8 0 463.63 494.65 44.62 o 2 8 0 502.87 574.04 27.57 o 3 8 0 363.17 333.87 37.10 o 5 8 0 474.10 462.21 41.11 o 6 8 0 110.73 42.11 59.15 o 1 9 0 6.86 -14.12 24.78 o 2 9 0 37.08 37.81 20.06 o 3 9 0 839.79 854.24 45.12 o 6 9 0 21.05 89.70 53.76 o 1 10 0 47.94 53.64 28.36 o 2 10 0 117.13 103.27 41.11 o 3 10 0 208.73 192.50 40.10 o 4 10 0 401.48 408.07 32.25 o 5 10 0 329.70 314.82 46.12 o 1 0 1 3492.69 3610.07 647.19 o 3 0 1 14930.55 17180.28 2717.61 o -5 1 1 90.23 96.25 71.19 o -4 1 1 3928.39 3221.48 62.09 o -3 1 1 2250.25 1771.47 50.69 o -2 1 1 8480.12 7462.98 398.07 o -1 1 1 7781.95 7438.53 94.55 o 0 1 1 5343.76 5142.82 67.77 o 1 1 1 7380.68 6062.34 895.34 o 2 1 1 7759.48 7162.28 356.72 o 3 1 1 2010.70 1730.17 113.05 o 4 1 1 3926.61 3689.75 229.10 o 5 1 1 70.75 103.27 116.30 o -6 2 1 653.94 533.40 56.15 o -5 2 1 2197.80 1845.83 66.17 o -4 2 1 1454.40 1475.23 86.07 o -3 2 1 6750.29 6459.29 294.39 o -1 2 1 9794.41 10641.81 212.30 o 0 2 1 25979.13 28400.34 164.43 o 1 2 1 8810.49 8594.39 545.87 o 3 2 1 6718.90 6323.10 366.43 o 4 2 1 1519.42 1540.54 53.99 o 5 2 1 2381.01 2195.77 154.40 o 6 2 1 540.11 605.59 81.21 o -7 3 1 617.44 549.44 57.15 o -5 3 1 731.12 651.56 83.72 o -4 3 1 7183.88 6307.40 205.79 o -3 3 1 2748.73 2845.04 185.49 o -2 3 1 6002.82 5579.67 375.68 o -1 3 1 5174.82 4664.28 778.54 o 0 3 1 7023.70 7041.86 332.44 o 1 3 1 4346.34 3871.10 521.36 o 2 3 1 5987.38 5410.60 212.73 o 3 3 1 2533.58 2691.45 48.19 o 4 3 1 6986.31 6085.43 157.31 o 5 3 1 790.83 788.96 36.51 o 6 3 1 1318.56 1105.89 61.16 o 7 3 1 684.90 730.91 81.21 o -6 4 1 1003.02 1096.87 63.10 o -5 4 1 1130.26 1263.20 81.21 o -3 4 1 2100.40 2006.18 202.31 o -2 4 1 8212.08 8793.45 161.65 o -1 4 1 2638.21 2746.63 75.05 o 1 4 1 2348.35 2412.43 76.99 o 2 4 1 8847.92 8523.50 448.48 o 3 4 1 2550.81 2283.34 111.87 o 5 4 1 1124.55 1055.76 63.17 o 6 4 1 856.62 725.95 33.78 o 7 4 1 43.36 88.23 57.15 o -7 5 1 887.55 6.02 55.14 o -6 5 1 981.68 979.19 84.72 o -5 5 1 105.02 103.73 38.97 o -3 5 1 3197.57 3124.28 463.21 o -2 5 1 405.46 373.52 23.58 o -1 5 1 14455.74 14922.34 803.10 o 0 5 1 7.11 13.06 19.48 o 1 5 1 14943.47 15765.66 591.55 o 2 5 1 518.82 533.82 25.49 o 3 5 1 3116.23 2500.87 67.18 o 4 5 1 39.98 62.16 32.08 o 5 5 1 100.10 130.78 38.26 o 6 5 1 905.28 926.52 43.89 o 7 5 1 877.50 948.10 35.38 o 8 5 1 119.40 110.68 41.38 o -7 6 1 535.82 543.80 47.12 o -5 6 1 3307.49 3117.16 55.14 o -4 6 1 915.21 1024.96 50.98 o -3 6 1 329.83 359.94 45.12 o -1 6 1 1906.55 1869.60 45.62 o 0 6 1 1088.82 1064.13 21.18 o 1 6 1 2143.58 2291.00 53.14 o 3 6 1 549.68 481.27 19.85 o 4 6 1 891.95 847.20 60.05 o 5 6 1 3203.19 3167.42 500.81 o -7 7 1 24.51 9.11 47.29 o -6 7 1 553.25 685.80 61.16 o -5 7 1 368.46 414.08 42.11 o -4 7 1 924.12 1002.80 72.51 o -1 7 1 231.10 208.65 41.11 o 0 7 1 3359.48 3453.36 35.59 o 1 7 1 275.81 221.58 32.08 o 3 7 1 1610.74 1910.27 152.40 o 4 7 1 1060.60 1103.48 90.74 o 5 7 1 282.57 385.01 55.14 o 7 7 1 34.35 4.01 57.15 o -6 8 1 206.10 217.83 36.76 o -5 8 1 239.49 270.71 41.11 o -3 8 1 251.72 276.79 26.57 o -2 8 1 1510.70 1200.14 41.11 o -1 8 1 1097.64 1220.19 41.11 o 0 8 1 551.32 563.47 39.10 o 2 8 1 1559.44 1673.42 90.50 o 3 8 1 230.30 222.99 26.58 o 6 8 1 253.57 272.14 23.84 o -6 9 1 696.93 810.12 48.13 o -5 9 1 28.98 43.87 30.07 o -2 9 1 64.94 43.36 27.82 o -1 9 1 326.01 413.08 35.09 o 1 9 1 311.32 333.89 30.23 o 2 9 1 71.60 52.08 40.10 o 3 9 1 1011.09 1032.96 89.73 o 5 9 1 16.16 -61.16 61.16 o 6 9 1 663.18 886.32 46.12 o -5 10 1 441.83 392.03 46.12 o -4 10 1 75.22 29.08 62.16 o -3 10 1 203.76 276.22 28.00 o -1 10 1 367.70 405.99 29.58 o 0 10 1 1.19 16.04 40.10 o 1 10 1 334.36 363.64 99.26 o 4 10 1 61.01 67.27 25.66 o -3 11 1 320.78 360.94 45.12 o 0 11 1 385.88 442.53 60.35 o 3 11 1 338.10 259.68 46.12 o 0 0 2 844.38 699.19 70.57 o 1 0 2 441.47 407.91 41.00 o 2 0 2 8578.11 8488.66 436.90 o 3 0 2 2373.21 2310.79 111.29 o 4 0 2 4926.40 5124.29 140.87 o -5 1 2 588.96 539.08 58.41 o -4 1 2 5409.19 4860.01 230.95 o -3 1 2 972.85 756.50 47.62 o -2 1 2 2595.28 2364.19 78.20 o -1 1 2 7153.17 7012.33 344.71 o 0 1 2 1921.24 1679.06 91.61 o 1 1 2 7479.86 7791.69 114.47 o 2 1 2 2698.55 2501.23 175.66 o 3 1 2 891.10 719.91 48.31 o 4 1 2 4566.91 4683.63 358.59 o 5 1 2 597.77 655.72 112.29 o -6 2 2 1826.96 1817.06 74.70 o -4 2 2 2454.35 2317.13 175.81 o -3 2 2 933.13 905.80 32.36 o -1 2 2 1311.18 1191.52 54.85 o 0 2 2 13586.36 15228.26 145.30 o 1 2 2 1527.56 1524.11 39.22 o 2 2 2 11071.53 12023.47 120.31 o 3 2 2 866.41 743.83 74.70 o 4 2 2 2360.70 2252.14 122.93 o 5 2 2 3391.40 3324.56 111.43 o 6 2 2 1811.01 1950.69 222.08 o 7 2 2 1629.15 1720.50 190.50 o -7 3 2 747.79 740.33 49.04 o -5 3 2 1639.37 1453.36 110.29 o -4 3 2 312.66 286.26 44.72 o -3 3 2 3893.32 3844.50 218.57 o -2 3 2 766.89 655.68 31.13 o -1 3 2 11910.54 10904.25 1459.32 o 0 3 2 5482.72 5463.31 127.93 o 1 3 2 12258.26 12172.48 261.68 o 2 3 2 768.37 624.60 45.58 o 3 3 2 4442.51 3431.70 310.31 o 4 3 2 220.37 281.50 90.74 o 5 3 2 1484.70 1404.85 49.63 o 6 3 2 284.49 311.79 38.68 o 7 3 2 695.20 751.97 85.22 o -8 4 2 116.91 105.28 68.18 o -6 4 2 143.43 154.66 43.55 o -5 4 2 3116.01 3125.09 194.04 o -4 4 2 3120.69 3388.87 69.18 o -3 4 2 2606.91 2321.20 161.36 o -2 4 2 2787.79 2931.22 90.59 o -1 4 2 7849.19 8124.44 149.63 o 1 4 2 8472.25 9329.69 167.25 o 2 4 2 2755.11 2657.74 113.75 o 3 4 2 2910.20 2869.04 155.14 o 5 4 2 3094.59 2987.82 71.19 o 6 4 2 110.45 105.47 31.30 o 7 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2073.41 2134.12 118.29 o -3 7 2 4060.25 4072.84 94.25 o -1 7 2 1723.70 1632.36 160.91 o 0 7 2 103.88 107.82 16.46 o 1 7 2 1603.14 1665.06 34.96 o 3 7 2 3780.43 4244.11 67.18 o 4 7 2 1800.22 1649.70 52.08 o 5 7 2 370.35 378.92 42.76 o 6 7 2 87.35 80.21 26.94 o 7 7 2 320.19 347.66 48.13 o -6 8 2 62.64 109.29 65.17 o -5 8 2 902.18 949.61 64.67 o -4 8 2 171.90 229.60 57.15 o -3 8 2 1691.99 1713.67 47.12 o -2 8 2 1434.74 1533.52 45.02 o -1 8 2 1147.16 1212.19 38.28 o 0 8 2 663.74 692.81 52.14 o 1 8 2 1150.33 1217.79 55.65 o 2 8 2 1417.54 1394.41 167.84 o 3 8 2 1627.95 1505.04 301.29 o 4 8 2 226.46 288.76 42.11 o 5 8 2 929.03 1131.96 59.15 o 6 8 2 54.85 29.84 30.78 o -5 9 2 42.56 -15.04 63.17 o -4 9 2 591.34 729.91 57.15 o -3 9 2 428.01 365.47 26.65 o -2 9 2 51.45 39.85 28.07 o -1 9 2 2063.47 2049.44 81.04 o 0 9 2 2504.64 2513.77 50.63 o 1 9 2 1838.39 1820.02 41.11 o 2 9 2 96.70 116.89 18.31 o 3 9 2 464.03 497.30 59.15 o 5 9 2 58.77 29.43 36.51 o -4 10 2 72.29 4.01 44.12 o -3 10 2 456.47 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-6 2 3 1418.22 1360.26 65.29 o -5 2 3 436.07 369.93 35.80 o -4 2 3 8270.31 7590.91 403.63 o -3 2 3 794.83 761.41 44.55 o -2 2 3 1030.61 770.26 31.01 o -1 2 3 500.38 452.68 22.27 o 0 2 3 12.24 33.99 24.78 o 1 2 3 394.35 367.60 25.35 o 2 2 3 1029.41 819.61 43.56 o 3 2 3 698.42 528.32 68.60 o 4 2 3 7972.64 6790.58 191.28 o 5 2 3 431.87 418.12 33.21 o 6 2 3 1595.27 1614.61 76.22 o 7 2 3 115.20 121.32 109.29 o -8 3 3 561.39 590.84 75.11 o -7 3 3 94.21 106.46 38.65 o -6 3 3 3001.55 2755.21 70.18 o -5 3 3 2633.23 2408.43 52.14 o -4 3 3 1380.43 1374.45 30.65 o -3 3 3 1033.23 913.28 73.19 o -2 3 3 146.43 122.38 21.73 o -1 3 3 1173.88 1090.22 114.80 o 0 3 3 230.12 229.40 20.17 o 1 3 3 1264.44 1197.23 74.65 o 2 3 3 129.49 106.73 22.80 o 3 3 3 1144.05 967.10 65.72 o 4 3 3 1402.36 1197.44 84.51 o 5 3 3 2335.20 2242.24 34.70 o 6 3 3 2817.88 2620.03 94.50 o 7 3 3 86.30 90.86 55.65 o 8 3 3 512.50 592.55 154.40 o -8 4 3 165.75 138.97 41.54 o -6 4 3 358.45 360.50 36.51 o -5 4 3 865.27 823.30 55.74 o -4 4 3 196.40 191.32 34.34 o -3 4 3 2080.31 2149.05 68.63 o -2 4 3 1174.13 1102.95 39.35 o -1 4 3 3728.39 3991.58 90.74 o 0 4 3 15227.33 16677.76 211.05 o 1 4 3 3857.43 4177.87 93.49 o 2 4 3 917.98 853.25 23.53 o 3 4 3 2042.48 1851.62 149.49 o 4 4 3 180.04 199.52 48.13 o 5 4 3 890.52 852.19 45.30 o 6 4 3 362.89 326.28 27.46 o 7 4 3 2393.29 2581.03 233.61 o 8 4 3 162.16 155.06 58.49 o -8 5 3 55.39 58.15 64.17 o -7 5 3 32.38 4.77 30.20 o -6 5 3 253.67 242.41 27.04 o -5 5 3 715.79 818.12 42.14 o -4 5 3 1456.37 1229.55 63.41 o -3 5 3 4222.18 4355.63 293.93 o -2 5 3 8133.81 8449.73 232.96 o -1 5 3 865.34 854.77 27.22 o 0 5 3 21.13 23.03 18.61 o 1 5 3 1216.85 1245.69 23.91 o 2 5 3 7505.06 7809.18 89.07 o 3 5 3 4227.17 3790.59 83.26 o 4 5 3 1664.67 1662.30 80.77 o 5 5 3 655.97 675.56 34.45 o 6 5 3 283.78 272.99 25.35 o 7 5 3 28.44 33.04 30.59 o 8 5 3 43.90 18.16 42.62 o -7 6 3 61.55 90.15 52.62 o -6 6 3 524.88 577.51 67.18 o -5 6 3 748.42 681.53 57.37 o -4 6 3 3414.31 3405.74 222.57 o -3 6 3 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