#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:46:42 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180803 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/34/2013418.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_2013418_Fobs loop_ _publ_author_name 'Sbai, F.' 'Regragui, R.' 'Essassi, E.' 'Kenz, A.' 'Pierrot, M.' _publ_section_title ; Complexation du 2-[(5-m\'ethylpyrazolyl)m\'ethyle]benzimidazole par les chlorures de cuivre et de cadmium ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m334 _journal_page_last m336 _journal_volume 59 _journal_year 2003 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 92.861 _cell_angle_beta 112.014 _cell_angle_gamma 105.493 _cell_length_a 7.8310 _cell_length_b 9.7980 _cell_length_c 10.1980 _exptl_crystal_F_000 388.00 _reflns_d_resolution_high 0.7976 _cod_data_source_file dn1026IIsup3.hkl _cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' Compound sf2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 117.89 _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 18.20 0.32 0.63 o 3 0 0 662.76 680.45 15.62 o 5 0 0 135.89 140.37 5.40 o 6 0 0 2065.78 2065.87 41.42 o 7 0 0 670.71 695.68 15.08 o 8 0 0 126.67 124.54 8.08 o -8 1 0 297.55 265.89 10.49 o -7 1 0 1633.82 1653.45 34.88 o -6 1 0 661.74 672.55 15.06 o -5 1 0 987.91 1024.31 25.17 o -4 1 0 683.90 762.00 18.25 o -3 1 0 12709.04 11738.53 271.05 o -2 1 0 3802.15 3962.80 93.37 o -1 1 0 10602.81 9572.96 448.47 o 1 1 0 4475.34 4323.31 114.56 o 2 1 0 13.38 5.21 1.24 o 3 1 0 3461.72 3465.38 81.00 o 4 1 0 2119.21 2030.69 44.29 o 5 1 0 42.76 47.46 3.08 o 6 1 0 1290.15 1329.90 28.02 o 7 1 0 14.66 16.20 3.96 o 8 1 0 141.24 139.94 8.14 o -9 2 0 30.92 20.80 12.02 o -8 2 0 140.76 149.62 7.32 o -7 2 0 186.75 195.03 7.11 o -6 2 0 632.69 595.85 13.74 o -5 2 0 11.48 19.60 3.01 o -4 2 0 2196.48 2089.89 43.71 o -3 2 0 5553.34 5334.59 127.91 o -2 2 0 220.97 246.31 5.61 o -1 2 0 10224.22 9209.32 430.43 o 0 2 0 937.10 934.30 31.13 o 1 2 0 5489.19 5202.29 145.00 o 2 2 0 241.13 253.08 6.40 o 3 2 0 11166.06 10698.75 263.39 o 4 2 0 4.01 6.26 2.44 o 5 2 0 678.19 663.08 16.11 o 6 2 0 123.88 119.60 5.67 o 7 2 0 784.07 813.91 19.63 o 8 2 0 31.64 40.87 5.03 o -9 3 0 140.31 126.54 10.86 o -8 3 0 27.84 35.04 4.71 o -7 3 0 413.97 403.61 11.31 o -6 3 0 251.62 251.38 7.22 o -5 3 0 351.15 348.38 8.01 o -4 3 0 4818.69 4824.05 98.67 o -3 3 0 14.53 16.24 1.80 o -2 3 0 760.33 796.92 18.66 o -1 3 0 393.95 427.47 10.34 o 1 3 0 147.08 127.85 2.83 o 2 3 0 2928.77 2975.92 70.19 o 3 3 0 2592.58 2616.55 57.13 o 4 3 0 1370.02 1387.20 30.95 o 5 3 0 155.06 157.70 5.16 o 6 3 0 533.06 533.66 13.83 o 7 3 0 528.21 497.95 14.36 o -8 4 0 34.58 35.14 4.08 o -7 4 0 1606.00 1647.65 36.27 o -6 4 0 96.13 88.27 4.70 o -5 4 0 1330.33 1402.21 29.44 o -4 4 0 714.79 754.13 16.19 o -3 4 0 5516.43 5343.73 112.34 o -2 4 0 310.28 306.06 7.97 o -1 4 0 6701.06 6182.91 158.78 o 0 4 0 4080.09 3956.05 93.29 o 1 4 0 2163.16 2147.06 50.51 o 2 4 0 966.49 946.90 20.90 o 3 4 0 854.35 876.77 20.11 o 4 4 0 744.62 769.42 16.85 o 5 4 0 167.53 173.69 6.36 o 6 4 0 900.27 941.96 20.84 o 7 4 0 0.89 7.23 3.87 o -8 5 0 423.26 422.50 13.41 o -7 5 0 160.79 174.51 7.20 o -6 5 0 828.27 855.99 18.82 o -5 5 0 19.79 17.30 2.53 o -4 5 0 1185.79 1169.83 24.75 o -3 5 0 638.86 611.88 14.59 o -2 5 0 1286.99 1179.93 27.01 o -1 5 0 3118.16 2958.88 68.53 o 0 5 0 64.73 46.84 1.47 o 1 5 0 211.46 215.37 4.72 o 2 5 0 73.51 74.65 2.47 o 3 5 0 2305.29 2290.98 50.46 o 4 5 0 0.34 -0.22 1.86 o 5 5 0 211.58 222.78 7.20 o 6 5 0 187.75 186.64 7.69 o -8 6 0 290.62 272.78 11.07 o -7 6 0 189.50 195.03 6.86 o -6 6 0 346.08 345.72 12.13 o -5 6 0 479.88 483.70 10.81 o -4 6 0 4272.52 4375.16 91.61 o -3 6 0 104.55 102.39 3.80 o -2 6 0 1484.90 1471.64 32.56 o -1 6 0 664.88 689.57 14.78 o 0 6 0 2687.73 2652.32 65.80 o 1 6 0 0.01 4.19 0.80 o 2 6 0 1086.77 1091.43 25.09 o 3 6 0 1863.17 1989.03 45.43 o 4 6 0 200.61 202.46 6.48 o 5 6 0 257.59 256.79 8.45 o 6 6 0 52.19 43.66 4.55 o -8 7 0 121.07 127.65 8.28 o -7 7 0 1210.67 1254.11 30.38 o -6 7 0 656.72 661.24 17.46 o -5 7 0 1811.63 1855.47 38.87 o -4 7 0 455.82 469.46 11.81 o -3 7 0 2775.48 2847.20 64.36 o -2 7 0 20.60 24.90 2.23 o -1 7 0 2612.05 2678.15 58.26 o 0 7 0 1477.90 1518.97 33.43 o 1 7 0 1986.15 1998.20 51.52 o 2 7 0 1259.57 1301.70 32.24 o 3 7 0 182.80 183.35 5.69 o 4 7 0 233.76 217.87 8.97 o 5 7 0 142.90 127.04 6.65 o -8 8 0 251.05 248.70 11.13 o -7 8 0 86.33 94.24 6.94 o -6 8 0 965.87 977.95 24.03 o -5 8 0 83.32 76.59 4.53 o -4 8 0 387.94 428.76 10.73 o -3 8 0 155.82 154.80 5.56 o -2 8 0 1271.85 1353.46 30.57 o -1 8 0 1649.12 1644.02 38.04 o 0 8 0 39.80 42.66 1.81 o 1 8 0 289.79 302.47 8.70 o 2 8 0 43.39 46.60 1.95 o 3 8 0 498.72 487.25 16.37 o 4 8 0 10.04 8.43 3.17 o -7 9 0 249.30 228.95 9.33 o -6 9 0 354.15 366.45 11.29 o -5 9 0 365.21 383.23 11.54 o -4 9 0 1646.25 1625.24 37.10 o -3 9 0 526.40 522.37 12.86 o -2 9 0 1651.72 1659.27 38.94 o -1 9 0 311.28 309.35 8.64 o 0 9 0 1184.24 1179.93 31.31 o -7 10 0 288.85 267.35 11.10 o -6 10 0 505.74 510.60 14.74 o -5 10 0 537.69 523.60 13.90 o -4 10 0 68.00 70.09 3.67 o -3 10 0 932.10 935.66 21.32 o -2 10 0 1.59 2.87 1.56 o -1 10 0 175.15 158.60 6.75 o -6 11 0 763.00 757.08 24.83 o -5 11 0 148.12 141.11 6.47 o -4 11 0 153.70 145.49 7.11 o -3 11 0 103.72 88.18 4.36 o -2 11 0 456.07 482.52 13.54 o -4 12 0 148.36 131.10 9.51 o 3 -12 1 2.35 5.50 4.34 o 4 -12 1 154.79 137.63 11.32 o 0 -11 1 8.16 7.50 1.66 o 1 -11 1 310.47 320.77 11.36 o 2 -11 1 155.68 152.47 5.74 o 3 -11 1 641.45 638.24 19.86 o 4 -11 1 3.80 9.36 3.47 o 5 -11 1 199.70 202.97 9.80 o 6 -11 1 533.37 515.65 19.68 o -2 -10 1 353.66 352.40 16.94 o -1 -10 1 506.67 497.55 17.74 o 0 -10 1 134.87 137.00 5.65 o 1 -10 1 12.99 15.70 1.88 o 2 -10 1 59.84 65.38 3.83 o 3 -10 1 795.04 761.75 22.44 o 4 -10 1 0.21 -1.24 2.61 o 5 -10 1 538.04 561.26 19.48 o 6 -10 1 170.65 176.17 8.30 o 7 -10 1 142.43 110.78 8.46 o -3 -9 1 326.72 324.94 13.21 o -2 -9 1 549.51 536.76 15.94 o -1 -9 1 51.36 48.63 2.87 o 0 -9 1 807.80 800.20 20.22 o 1 -9 1 235.33 250.39 6.93 o 2 -9 1 2845.17 2875.88 61.81 o 3 -9 1 63.81 51.80 3.67 o 4 -9 1 641.88 638.01 15.57 o 5 -9 1 205.86 222.51 7.86 o 6 -9 1 913.13 952.96 25.65 o 7 -9 1 16.86 13.81 4.65 o -4 -8 1 6.43 10.40 2.25 o -3 -8 1 189.01 189.94 4.93 o -2 -8 1 49.25 53.42 2.42 o -1 -8 1 1334.31 1378.89 35.83 o 0 -8 1 92.57 78.32 2.85 o 1 -8 1 793.73 814.93 19.39 o 2 -8 1 797.17 851.55 20.86 o 3 -8 1 454.70 468.50 12.18 o 4 -8 1 30.11 23.93 3.28 o 5 -8 1 58.61 63.24 4.12 o 6 -8 1 603.22 657.80 18.33 o 7 -8 1 26.12 33.06 5.29 o 8 -8 1 86.16 82.33 8.27 o -5 -7 1 186.53 172.27 6.21 o -4 -7 1 557.79 583.70 16.62 o -3 -7 1 0.20 1.48 1.72 o -2 -7 1 1037.52 1024.02 26.59 o -1 -7 1 2527.75 2554.76 56.45 o 0 -7 1 762.83 767.93 17.58 o 1 -7 1 1013.23 1060.65 25.90 o 2 -7 1 18.56 18.01 2.43 o 3 -7 1 1826.31 1815.27 38.07 o 4 -7 1 91.99 92.34 4.46 o 5 -7 1 1658.30 1718.02 38.15 o 6 -7 1 310.97 331.42 10.08 o 7 -7 1 226.88 235.90 9.06 o 8 -7 1 140.31 110.50 7.89 o -6 -6 1 21.87 15.39 3.26 o -5 -6 1 415.77 433.59 12.47 o -4 -6 1 695.04 702.06 16.10 o -3 -6 1 1891.99 1939.92 40.53 o -2 -6 1 2815.38 2795.94 61.89 o -1 -6 1 63.39 73.96 2.77 o 0 -6 1 2611.97 2619.75 59.45 o 1 -6 1 447.19 467.72 10.82 o 2 -6 1 4967.16 4947.70 107.47 o 3 -6 1 2.87 -2.54 1.69 o 4 -6 1 1659.08 1709.14 36.20 o 5 -6 1 1127.70 1162.81 24.07 o 6 -6 1 618.73 627.45 16.56 o 7 -6 1 61.15 63.73 6.35 o 8 -6 1 51.35 56.33 6.04 o -7 -5 1 47.85 45.69 4.59 o -6 -5 1 368.71 377.66 11.11 o -5 -5 1 686.71 664.69 15.67 o -4 -5 1 55.89 58.02 2.93 o -3 -5 1 1317.87 1265.53 29.24 o -2 -5 1 326.82 331.90 7.98 o -1 -5 1 2179.57 2105.44 47.15 o 0 -5 1 5.09 2.24 1.06 o 1 -5 1 3047.83 2894.59 66.34 o 2 -5 1 6777.82 6827.69 148.40 o 3 -5 1 2099.55 2123.94 46.12 o 4 -5 1 1266.27 1343.62 30.13 o 5 -5 1 97.46 104.21 5.20 o 6 -5 1 2083.91 2132.18 44.15 o 7 -5 1 333.23 351.05 11.55 o 8 -5 1 710.00 693.80 20.00 o -7 -4 1 37.96 38.62 3.61 o -6 -4 1 732.12 742.15 17.53 o -5 -4 1 644.26 642.31 16.30 o -4 -4 1 1540.94 1550.83 33.78 o -3 -4 1 210.39 215.63 5.51 o -2 -4 1 2016.65 2075.22 45.59 o -1 -4 1 6340.12 6218.09 147.25 o 0 -4 1 9350.38 8692.04 344.03 o 1 -4 1 6575.63 6424.09 153.25 o 2 -4 1 282.28 329.47 8.76 o 3 -4 1 4084.02 4160.38 98.55 o 4 -4 1 1460.52 1541.69 32.63 o 5 -4 1 2464.54 2538.53 53.57 o 6 -4 1 0.16 2.16 2.94 o 7 -4 1 659.45 711.09 21.92 o 8 -4 1 86.10 80.47 6.89 o -7 -3 1 628.24 655.51 18.07 o -6 -3 1 104.52 110.50 5.35 o -5 -3 1 95.25 101.22 5.03 o -4 -3 1 576.05 604.39 12.96 o -3 -3 1 2977.81 2959.37 69.51 o -2 -3 1 3296.16 3215.49 77.01 o -1 -3 1 9.84 14.66 1.37 o 0 -3 1 5813.36 5332.63 122.01 o 1 -3 1 381.91 418.10 9.32 o 2 -3 1 3672.40 3584.21 87.19 o 3 -3 1 28.29 33.63 2.43 o 4 -3 1 2781.53 2939.47 63.94 o 5 -3 1 2432.95 2503.54 53.65 o 6 -3 1 821.15 865.43 20.76 o 7 -3 1 206.11 187.00 7.70 o 8 -3 1 50.02 47.09 6.01 o -8 -2 1 69.06 71.75 6.51 o -7 -2 1 164.01 173.69 7.42 o -6 -2 1 416.65 438.44 11.41 o -5 -2 1 392.71 417.73 10.23 o -4 -2 1 798.46 877.03 19.58 o -3 -2 1 2718.73 2576.94 53.52 o -2 -2 1 670.91 663.31 14.96 o -1 -2 1 1915.98 1812.23 41.84 o 0 -2 1 517.55 601.32 15.99 o 1 -2 1 2110.64 1987.43 55.76 o 2 -2 1 4326.70 4310.98 101.49 o 3 -2 1 4785.18 4766.51 99.32 o 4 -2 1 1193.81 1224.86 30.02 o 5 -2 1 1.27 4.93 2.92 o 6 -2 1 936.13 972.09 20.61 o 7 -2 1 355.09 369.71 10.82 o 8 -2 1 329.53 298.45 11.89 o -8 -1 1 2.03 4.19 5.08 o -7 -1 1 110.38 107.79 5.10 o -6 -1 1 5.58 4.64 3.46 o -5 -1 1 554.71 599.57 13.35 o -4 -1 1 46.95 33.21 2.32 o -3 -1 1 1048.66 1119.05 24.51 o -2 -1 1 7273.90 7329.01 164.46 o -1 -1 1 6048.06 5641.69 189.92 o 0 -1 1 41.04 5.80 0.69 o 1 -1 1 7356.80 7164.72 246.55 o 2 -1 1 3304.44 3559.11 87.42 o 3 -1 1 5038.15 5147.02 114.74 o 4 -1 1 28.72 36.97 2.50 o 5 -1 1 1042.28 1134.65 24.38 o 6 -1 1 35.10 36.32 4.04 o 7 -1 1 650.45 696.39 17.68 o 8 -1 1 236.95 223.44 10.28 o -8 0 1 359.12 339.76 11.03 o -7 0 1 1322.31 1378.56 28.86 o -6 0 1 1594.69 1625.96 34.23 o -5 0 1 114.60 124.44 4.09 o -4 0 1 5859.16 5956.00 135.84 o -3 0 1 3223.10 3151.47 72.23 o -2 0 1 6878.44 6649.47 190.89 o 1 0 1 1297.90 1306.54 37.46 o 2 0 1 1948.89 1878.63 45.31 o 3 0 1 5.60 13.13 1.78 o 4 0 1 1602.75 1585.50 33.80 o 5 0 1 1244.07 1267.12 25.76 o 6 0 1 733.84 731.00 16.19 o 7 0 1 260.66 271.90 9.43 o 8 0 1 0.45 3.11 5.45 o -9 1 1 18.61 33.26 9.48 o -8 1 1 488.04 483.31 14.73 o -7 1 1 581.66 607.25 14.09 o -6 1 1 529.56 529.95 13.37 o -5 1 1 121.65 141.53 4.36 o -4 1 1 1378.06 1385.87 28.94 o -3 1 1 1925.85 1887.55 45.42 o -2 1 1 1105.61 1217.68 27.75 o -1 1 1 2408.42 1926.96 56.09 o 0 1 1 1238.51 1208.03 40.37 o 1 1 1 12.35 25.85 1.14 o 2 1 1 3533.70 3564.44 88.55 o 3 1 1 3469.67 3427.10 80.55 o 4 1 1 1750.16 1819.08 37.73 o 5 1 1 23.91 25.48 3.11 o 6 1 1 895.08 900.74 21.72 o 7 1 1 44.31 49.01 5.38 o 8 1 1 137.28 110.31 7.41 o -9 2 1 8.15 9.39 6.13 o -8 2 1 314.64 336.97 11.15 o -7 2 1 28.79 21.38 2.97 o -6 2 1 542.59 532.01 12.57 o -5 2 1 167.60 194.90 6.24 o -4 2 1 6346.24 6173.78 125.67 o -3 2 1 1445.10 1547.66 32.69 o -2 2 1 21.33 15.74 1.28 o -1 2 1 4379.90 4402.98 122.72 o 1 2 1 2062.45 2014.21 49.72 o 2 2 1 0.39 3.85 1.21 o 3 2 1 5034.45 4964.06 121.50 o 4 2 1 116.67 110.50 4.23 o 5 2 1 498.75 529.34 12.75 o 6 2 1 17.20 13.09 2.88 o 7 2 1 459.88 452.96 14.07 o -9 3 1 74.49 60.08 6.93 o -8 3 1 71.96 66.76 4.96 o -7 3 1 1523.58 1611.58 33.00 o -6 3 1 269.24 292.92 7.95 o -5 3 1 491.68 488.03 11.45 o -4 3 1 5233.63 5231.33 118.91 o -3 3 1 888.74 831.08 18.29 o -2 3 1 2283.66 2338.27 54.87 o -1 3 1 596.86 572.32 13.68 o 1 3 1 453.85 467.72 10.43 o 2 3 1 3477.84 3365.13 75.16 o 3 3 1 175.55 185.78 4.51 o 4 3 1 709.25 712.75 15.74 o 5 3 1 277.27 280.51 7.93 o 6 3 1 686.10 730.27 19.32 o 7 3 1 187.13 170.05 7.92 o -9 4 1 40.71 52.31 9.31 o -8 4 1 431.67 415.55 13.11 o -7 4 1 1744.76 1832.44 36.72 o -6 4 1 316.28 329.95 8.76 o -5 4 1 1832.82 1887.94 40.76 o -4 4 1 367.24 403.43 9.87 o -3 4 1 4936.10 4920.72 106.55 o -2 4 1 15.03 9.04 1.48 o 1 4 1 734.40 718.49 19.16 o 2 4 1 1385.51 1376.90 30.50 o 3 4 1 2168.52 2075.22 48.03 o 4 4 1 739.84 749.72 17.61 o 5 4 1 27.58 25.22 3.23 o 6 4 1 869.90 871.22 21.36 o -9 5 1 108.99 94.41 9.98 o -8 5 1 598.44 600.88 18.40 o -7 5 1 20.68 25.85 3.63 o -6 5 1 417.59 395.75 10.49 o -5 5 1 1.58 3.05 2.31 o -4 5 1 5877.27 5886.56 132.31 o -3 5 1 64.20 57.61 2.37 o -2 5 1 1605.18 1707.66 40.25 o -1 5 1 2412.87 2202.47 52.41 o 1 5 1 158.33 139.73 3.38 o 2 5 1 760.47 793.90 18.13 o 3 5 1 2226.59 2206.25 47.42 o 4 5 1 7.79 10.84 2.62 o 5 5 1 231.97 226.80 6.73 o 6 5 1 1.32 2.73 3.40 o -9 6 1 49.46 32.44 8.70 o -8 6 1 177.00 164.05 7.55 o -7 6 1 562.91 583.49 15.11 o -6 6 1 4.29 4.68 2.39 o -5 6 1 393.28 391.85 9.20 o -4 6 1 2921.19 2969.58 61.35 o -3 6 1 90.79 86.60 3.16 o -2 6 1 389.04 410.64 9.05 o -1 6 1 0.90 1.30 0.70 o 2 6 1 1861.69 1849.70 42.27 o 3 6 1 386.56 393.98 10.82 o 4 6 1 134.39 141.32 4.46 o 5 6 1 98.86 95.20 4.62 o -8 7 1 172.82 181.66 8.31 o -7 7 1 1247.59 1301.70 31.59 o -6 7 1 291.22 307.94 9.56 o -5 7 1 2292.42 2392.58 57.25 o -4 7 1 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