#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:51:10 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181107 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/87/2218706.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_2218706_Fobs loop_ _publ_author_name 'Thiam, Elhadj Ibrahima' 'Tamboura, Farba' 'Gaye, Mohamed' 'Sall, Abdou Salam' 'Barry, Aliou Hamady' _publ_section_title ; Bis(2-benzamidobenzimidazolato-\k^2^N^1^,O)(N,N-dimethylformamide-\kO)copper(II) ; _journal_coeditor_code HB2739 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m876 _journal_volume 64 _journal_year 2008 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 106.427 _cell_angle_gamma 90.000 _cell_length_a 9.8798 _cell_length_b 23.3089 _cell_length_c 12.0765 _exptl_crystal_F_000 1260.00 _reflns_d_resolution_high 0.7097 _cod_data_source_file hb2739Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' CrystalBuilderInfo $monoclinic $P 21/c $? $green $' _shelx_refln_list_code 4 _shelx_f_calc_maximum 364.65 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 528.95 -0.64 3.14 o 2 0 0 12720.17 12862.58 191.89 o 3 0 0 1384.05 1284.35 25.63 o 4 0 0 3571.13 2852.51 50.44 o 5 0 0 296.60 178.50 10.33 o 6 0 0 9374.12 9284.33 163.90 o 7 0 0 13796.66 14221.37 276.15 o 8 0 0 38.60 36.60 15.46 o 9 0 0 1990.65 2250.21 100.11 o 10 0 0 88.05 197.06 54.11 o 11 0 0 4085.99 4232.06 197.06 o 12 0 0 71.07 56.79 57.88 o 13 0 0 14.34 -13.15 63.43 o 1 1 0 3262.65 39.42 19.85 o 2 1 0 4614.89 4757.87 57.03 o 3 1 0 9714.68 9479.04 104.68 o 4 1 0 892.98 936.14 16.00 o 5 1 0 103.22 42.25 9.64 o 6 1 0 2530.89 2530.51 41.24 o 7 1 0 366.39 365.97 27.59 o 8 1 0 4526.82 4365.69 76.26 o 9 1 0 11.35 11.29 17.20 o 10 1 0 43.04 53.08 35.29 o 11 1 0 5.60 -15.32 32.60 o 12 1 0 726.52 770.41 56.78 o 13 1 0 75.29 76.90 44.79 o 0 2 0 3899.72 -1.91 2.71 o 1 2 0 287.27 117.98 41.73 o 2 2 0 6697.36 7057.52 92.15 o 3 2 0 3469.73 3446.73 43.25 o 4 2 0 671.89 720.19 13.03 o 5 2 0 4036.30 4384.03 61.10 o 6 2 0 123.38 133.68 6.75 o 7 2 0 3844.27 3807.34 61.65 o 8 2 0 144.26 138.12 13.63 o 9 2 0 19.37 15.98 15.18 o 10 2 0 1.40 -10.34 28.30 o 11 2 0 97.77 69.94 33.34 o 12 2 0 0.37 46.16 40.69 o 13 2 0 85.92 73.28 45.08 o 1 3 0 8459.53 6633.67 827.73 o 2 3 0 3341.14 3427.90 47.67 o 3 3 0 8479.21 7789.87 95.48 o 4 3 0 48.68 148.53 6.65 o 5 3 0 293.19 260.03 8.20 o 6 3 0 9433.93 9210.51 105.37 o 7 3 0 2236.23 2399.32 59.31 o 8 3 0 15557.21 15304.96 230.45 o 9 3 0 1442.66 1395.70 57.11 o 10 3 0 34.71 55.67 38.11 o 11 3 0 122.23 92.17 37.32 o 12 3 0 481.99 425.75 49.59 o 13 3 0 18.33 -13.60 52.06 o 0 4 0 49438.43 42456.05 5234.65 o 1 4 0 6810.66 6920.87 119.91 o 2 4 0 24.39 20.59 5.44 o 3 4 0 10993.84 10840.52 140.50 o 4 4 0 302.75 169.37 8.36 o 5 4 0 3102.23 2655.96 46.01 o 6 4 0 1416.69 1458.41 41.67 o 7 4 0 8096.19 8171.00 139.97 o 8 4 0 2162.07 1986.44 65.24 o 9 4 0 2077.56 2205.04 63.23 o 10 4 0 56.49 68.17 25.78 o 11 4 0 1421.72 1368.69 67.51 o 12 4 0 389.71 368.56 62.57 o 13 4 0 232.63 206.06 55.48 o 1 5 0 351.73 326.05 17.67 o 2 5 0 297.25 404.31 13.63 o 3 5 0 404.74 433.99 16.38 o 4 5 0 270.95 292.37 17.32 o 5 5 0 69.74 63.97 7.52 o 6 5 0 360.19 328.34 22.64 o 7 5 0 43.55 50.71 15.02 o 8 5 0 301.28 312.20 26.81 o 9 5 0 39.33 66.58 26.25 o 10 5 0 233.54 216.23 33.23 o 11 5 0 277.45 271.92 42.67 o 12 5 0 244.26 262.21 51.23 o 13 5 0 159.15 124.04 59.66 o 0 6 0 132972.13 136705.42 4247.41 o 1 6 0 30874.91 31725.48 507.82 o 2 6 0 2030.82 2476.18 66.83 o 3 6 0 26.00 20.46 7.26 o 4 6 0 607.38 641.95 15.96 o 5 6 0 943.70 1098.71 38.64 o 6 6 0 1939.58 2227.19 53.59 o 7 6 0 3654.79 3805.99 165.69 o 8 6 0 1539.10 1524.81 45.05 o 9 6 0 1974.35 2322.96 97.21 o 10 6 0 1.85 -7.83 37.42 o 11 6 0 2314.01 2648.78 118.46 o 12 6 0 59.83 26.53 56.67 o 13 6 0 588.93 559.91 73.01 o 1 7 0 17193.82 16603.17 387.72 o 2 7 0 852.67 1268.19 30.80 o 3 7 0 5222.96 4804.68 75.53 o 4 7 0 13.79 75.84 8.77 o 5 7 0 1149.51 1132.79 23.27 o 6 7 0 5133.01 4957.73 91.21 o 7 7 0 243.97 383.20 28.17 o 8 7 0 3504.94 3498.76 118.87 o 9 7 0 1821.92 1804.85 73.09 o 10 7 0 425.02 491.29 51.96 o 11 7 0 6.29 35.65 35.21 o 12 7 0 1068.37 1073.18 77.92 o 13 7 0 145.61 132.08 55.62 o 0 8 0 31005.37 28339.20 674.59 o 1 8 0 412.97 403.98 30.30 o 2 8 0 2170.68 2210.62 43.70 o 3 8 0 1701.97 1414.09 30.83 o 4 8 0 2442.24 2345.82 39.64 o 5 8 0 482.82 438.40 17.25 o 6 8 0 263.98 286.34 15.84 o 7 8 0 698.48 610.05 43.40 o 8 8 0 9.54 22.97 25.41 o 9 8 0 209.44 196.80 25.96 o 10 8 0 28.04 35.30 43.41 o 11 8 0 93.20 88.27 38.66 o 12 8 0 0.19 40.81 44.68 o 1 9 0 9945.58 8844.22 212.98 o 2 9 0 8.74 4.78 15.11 o 3 9 0 1049.44 959.99 25.63 o 4 9 0 289.65 302.34 15.26 o 5 9 0 18.79 17.83 12.35 o 6 9 0 2953.51 3096.77 61.17 o 7 9 0 12.70 38.64 9.22 o 8 9 0 2446.77 2676.19 84.13 o 9 9 0 139.10 135.33 26.47 o 10 9 0 15.87 35.46 29.27 o 11 9 0 48.35 -1.91 43.29 o 12 9 0 259.77 223.59 61.54 o 0 10 0 46985.89 51116.93 1185.11 o 1 10 0 6072.86 6866.48 123.79 o 2 10 0 3024.21 3087.29 75.05 o 3 10 0 4341.44 5319.84 91.64 o 4 10 0 4053.63 4678.06 89.61 o 5 10 0 6269.56 6417.73 164.04 o 6 10 0 17.59 27.30 21.10 o 7 10 0 6013.17 6258.47 266.21 o 8 10 0 1750.10 1589.61 66.56 o 9 10 0 856.26 966.57 47.01 o 10 10 0 49.94 75.81 38.11 o 11 10 0 1795.55 1832.63 91.08 o 12 10 0 374.09 367.91 60.08 o 1 11 0 4381.21 4213.40 88.94 o 2 11 0 11.59 12.88 12.54 o 3 11 0 7350.01 7589.20 176.91 o 4 11 0 425.96 428.28 37.85 o 5 11 0 56.70 69.99 18.18 o 6 11 0 1190.23 1102.09 41.47 o 7 11 0 24.78 19.85 13.25 o 8 11 0 3120.28 3273.46 102.27 o 9 11 0 363.16 394.05 42.39 o 10 11 0 1316.65 1434.02 69.80 o 11 11 0 426.54 386.02 57.98 o 12 11 0 668.68 723.88 69.59 o 0 12 0 5696.90 6212.95 173.17 o 1 12 0 215.07 212.08 19.51 o 2 12 0 44.38 89.44 18.09 o 3 12 0 705.22 680.49 24.66 o 4 12 0 118.22 187.30 16.99 o 5 12 0 1001.01 1203.75 55.02 o 6 12 0 43.67 63.22 40.16 o 7 12 0 931.50 895.73 35.20 o 8 12 0 379.51 225.76 61.22 o 9 12 0 23.39 28.70 31.12 o 10 12 0 12.40 23.11 33.94 o 11 12 0 112.10 10.91 52.31 o 12 12 0 2.32 -38.26 54.11 o 1 13 0 11351.48 11838.67 219.61 o 2 13 0 483.57 551.64 26.45 o 3 13 0 8184.87 7887.92 142.38 o 4 13 0 2668.46 2708.74 141.50 o 5 13 0 599.63 475.05 38.92 o 6 13 0 4687.62 4788.78 131.21 o 7 13 0 93.87 146.35 22.96 o 8 13 0 2015.29 2066.31 130.10 o 9 13 0 1366.19 1435.85 85.45 o 10 13 0 1117.69 1260.19 93.75 o 11 13 0 425.30 426.55 89.92 o 12 13 0 104.88 193.24 59.53 o 0 14 0 14648.16 14893.67 374.56 o 1 14 0 5708.42 5740.18 194.41 o 2 14 0 1340.02 1349.67 50.54 o 3 14 0 3279.75 3361.41 129.38 o 4 14 0 2733.60 2712.88 91.12 o 5 14 0 2788.99 3039.99 178.17 o 6 14 0 1180.57 1148.21 45.94 o 7 14 0 4407.78 5179.81 163.55 o 8 14 0 920.43 749.99 84.18 o 9 14 0 2682.13 2843.09 187.50 o 10 14 0 2.60 20.52 44.58 o 11 14 0 1543.81 1516.87 121.67 o 12 14 0 50.67 8.36 58.13 o 1 15 0 139.14 130.25 21.28 o 2 15 0 1399.74 1435.38 75.86 o 3 15 0 834.70 771.92 38.87 o 4 15 0 682.42 669.78 64.07 o 5 15 0 523.63 517.07 32.59 o 6 15 0 355.04 313.27 28.01 o 7 15 0 0.31 -21.38 21.94 o 8 15 0 25.96 34.44 38.26 o 9 15 0 638.70 608.41 84.18 o 10 15 0 34.46 30.61 46.00 o 11 15 0 0.52 -41.18 59.46 o 0 16 0 11411.22 13094.27 478.31 o 1 16 0 1116.72 1311.62 59.34 o 2 16 0 315.26 275.45 49.74 o 3 16 0 1.57 -22.88 22.88 o 4 16 0 1282.67 1393.36 55.43 o 5 16 0 518.11 449.26 33.39 o 6 16 0 4.97 11.00 29.53 o 7 16 0 3585.77 3561.12 136.62 o 8 16 0 135.82 198.98 72.70 o 9 16 0 32.09 0.00 68.88 o 10 16 0 9.11 -44.71 76.53 o 11 16 0 608.73 531.75 84.43 o 1 17 0 10111.64 10912.88 285.37 o 2 17 0 688.59 650.72 133.93 o 3 17 0 5168.86 4962.36 242.98 o 4 17 0 51.09 36.58 33.10 o 5 17 0 63.52 118.62 61.22 o 6 17 0 28.21 -12.81 24.54 o 7 17 0 514.87 457.87 44.57 o 8 17 0 3837.66 4105.83 264.03 o 9 17 0 513.29 596.93 84.18 o 10 17 0 370.74 295.51 59.06 o 11 17 0 506.13 570.15 118.62 o 0 18 0 319.48 275.51 65.05 o 1 18 0 1400.82 1423.69 68.96 o 2 18 0 27.30 14.83 40.18 o 3 18 0 213.03 218.24 37.51 o 4 18 0 2177.15 2425.96 101.44 o 5 18 0 777.01 779.49 89.92 o 6 18 0 237.04 276.63 41.71 o 7 18 0 117.53 221.94 76.53 o 8 18 0 422.18 417.09 76.53 o 9 18 0 56.46 7.65 80.36 o 10 18 0 113.54 163.35 60.83 o 11 18 0 916.04 1017.85 168.37 o 1 19 0 59.84 99.35 42.09 o 2 19 0 106.25 117.24 33.74 o 3 19 0 139.33 15.31 27.06 o 4 19 0 120.86 95.66 35.17 o 5 19 0 3.10 -36.73 36.73 o 6 19 0 918.91 1029.13 116.71 o 7 19 0 6.03 -55.48 55.48 o 8 19 0 504.71 440.05 80.36 o 9 19 0 9.23 30.61 84.18 o 10 19 0 4.85 36.30 48.70 o 0 20 0 18122.35 20433.49 757.65 o 1 20 0 311.84 265.16 51.66 o 2 20 0 10.52 -3.32 65.05 o 3 20 0 359.00 325.25 76.53 o 4 20 0 1357.35 1521.47 77.21 o 5 20 0 1009.56 978.44 68.01 o 6 20 0 957.78 821.43 64.26 o 7 20 0 3101.08 3044.88 125.62 o 8 20 0 308.84 302.29 88.01 o 9 20 0 450.62 390.30 84.18 o 10 20 0 153.61 141.58 72.70 o 1 21 0 427.36 444.01 72.70 o 2 21 0 314.73 293.83 42.29 o 3 21 0 2359.67 2574.71 112.26 o 4 21 0 1251.09 1338.22 124.36 o 5 21 0 66.78 22.55 37.59 o 6 21 0 72.68 84.18 37.88 o 7 21 0 302.49 264.03 88.01 o 8 21 0 1740.30 1840.54 164.54 o 9 21 0 429.51 214.28 80.36 o 10 21 0 371.45 183.67 99.49 o 0 22 0 1935.44 2253.81 153.06 o 1 22 0 19.81 -20.03 47.83 o 2 22 0 105.63 112.82 41.35 o 3 22 0 0.60 24.76 45.05 o 4 22 0 234.09 172.19 41.71 o 5 22 0 79.97 80.60 37.29 o 6 22 0 155.63 111.76 36.35 o 7 22 0 138.02 210.46 95.66 o 8 22 0 26.01 76.53 88.01 o 9 22 0 3.67 84.18 72.70 o 1 23 0 1460.23 1464.08 83.75 o 2 23 0 76.04 83.23 39.37 o 3 23 0 1452.90 1562.44 86.08 o 4 23 0 1.89 8.68 55.48 o 5 23 0 100.60 101.61 35.86 o 6 23 0 256.65 313.02 43.89 o 7 23 0 273.12 386.48 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