#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/32/2203263.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_2203263_Fobs loop_ _publ_author_name 'Goreshnik, Evgeny' 'Schollmeyer, Dieter' 'Mys'kiv, Marian' _publ_section_title ; Bis(2-methylbenzimidazole-\kN^1^)copper(I) dichlorocuprate(I) ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m279 _journal_page_last m281 _journal_volume 60 _journal_year 2004 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 112.628 _cell_angle_beta 98.786 _cell_angle_gamma 103.832 _cell_length_a 7.2510 _cell_length_b 7.4873 _cell_length_c 9.7058 _exptl_crystal_F_000 232.00 _reflns_d_resolution_high 0.8022 _[local]_cod_data_source_file bt6405Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' n1901 in P -1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 145.47 _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 2545.87 2405.01 32.21 o 2 0 0 926.03 934.98 10.05 o 3 0 0 99.15 89.83 1.71 o 4 0 0 974.74 1003.96 11.61 o 5 0 0 226.91 210.94 3.79 o 6 0 0 158.99 163.06 3.48 o 7 0 0 23.08 23.31 1.02 o 8 0 0 8.31 7.58 0.53 o -8 1 0 2.55 2.45 0.41 o -7 1 0 10.34 11.16 0.78 o -6 1 0 13.48 14.86 0.86 o -5 1 0 0.42 -0.27 0.41 o -4 1 0 202.56 230.40 3.53 o -3 1 0 102.34 126.68 2.06 o -2 1 0 1717.88 2103.91 34.67 o -1 1 0 12.75 11.63 0.37 o 0 1 0 1434.89 1263.47 81.98 o 1 1 0 585.66 567.46 6.24 o 2 1 0 595.63 607.79 6.97 o 3 1 0 36.41 38.50 1.16 o 4 1 0 136.21 151.22 2.90 o 5 1 0 57.86 59.41 1.57 o 6 1 0 49.05 47.86 1.46 o 7 1 0 63.86 62.46 1.89 o 8 1 0 7.48 7.14 0.43 o -8 2 0 3.89 3.99 0.48 o -7 2 0 70.70 79.04 2.23 o -6 2 0 64.77 71.81 2.11 o -5 2 0 211.92 244.72 3.99 o -4 2 0 463.62 546.48 6.80 o -3 2 0 3694.08 4093.87 64.88 o -2 2 0 183.20 170.55 2.44 o -1 2 0 942.68 757.51 8.29 o 0 2 0 96.42 80.49 7.19 o 1 2 0 1146.82 1033.75 11.28 o 2 2 0 586.59 469.93 5.90 o 3 2 0 2021.04 1947.27 21.20 o 4 2 0 527.09 517.32 7.14 o 5 2 0 146.19 140.96 3.14 o 6 2 0 85.31 86.29 2.32 o 7 2 0 3.18 3.10 0.41 o -8 3 0 1.82 1.59 0.43 o -7 3 0 9.49 10.57 0.77 o -6 3 0 29.11 27.06 1.06 o -5 3 0 17.43 19.25 0.85 o -4 3 0 311.58 341.59 4.85 o -3 3 0 383.30 397.66 5.25 o -2 3 0 4.68 6.78 0.44 o -1 3 0 284.49 259.88 3.59 o 0 3 0 78.33 89.84 7.62 o 1 3 0 105.88 112.83 2.17 o 2 3 0 11.13 16.07 0.75 o 3 3 0 87.38 85.15 2.19 o 4 3 0 102.03 93.34 2.42 o 5 3 0 0.84 1.36 0.41 o 6 3 0 14.81 14.56 0.75 o -8 4 0 11.90 10.16 0.64 o -7 4 0 12.56 11.98 0.75 o -6 4 0 46.27 45.33 1.39 o -5 4 0 189.61 174.07 3.42 o -4 4 0 371.29 331.34 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7.09 0.65 o -5 7 0 0.46 -0.31 0.53 o -4 7 0 3.68 4.49 0.64 o -3 7 0 2.88 3.18 0.53 o -2 7 0 12.59 10.48 0.79 o -1 7 0 90.55 84.06 2.28 o 0 7 0 35.22 39.09 2.68 o 1 7 0 3.03 2.09 0.44 o 2 7 0 1.45 1.28 0.33 o -5 8 0 67.52 73.29 1.73 o -4 8 0 16.71 16.70 0.72 o -3 8 0 23.82 21.64 0.84 o -2 8 0 19.43 18.80 0.79 o -1 8 0 32.70 34.70 0.96 o 0 8 0 52.56 63.15 4.32 o -1 -8 1 5.61 6.67 0.40 o 0 -8 1 17.30 18.93 2.29 o 1 -8 1 13.47 15.72 0.71 o 2 -8 1 5.67 7.19 0.58 o 3 -8 1 63.52 67.05 1.84 o 4 -8 1 2.34 1.18 0.45 o 5 -8 1 9.07 9.92 0.60 o 6 -8 1 0.28 0.12 0.40 o -3 -7 1 90.41 92.19 1.70 o -2 -7 1 78.55 78.70 1.87 o -1 -7 1 34.23 37.78 1.16 o 0 -7 1 50.07 54.22 3.79 o 1 -7 1 67.44 62.77 1.66 o 2 -7 1 155.60 161.98 3.40 o 3 -7 1 294.51 308.50 5.16 o 4 -7 1 2.37 2.74 0.62 o 5 -7 1 2.52 2.04 0.55 o 6 -7 1 17.45 17.05 0.87 o 7 -7 1 25.79 25.39 0.85 o -4 -6 1 1.60 1.78 0.36 o -3 -6 1 13.86 14.49 0.77 o -2 -6 1 73.78 73.47 2.09 o -1 -6 1 154.13 139.85 3.11 o 0 -6 1 73.57 85.29 2.83 o 1 -6 1 4.41 2.70 0.60 o 2 -6 1 28.60 32.07 1.23 o 3 -6 1 10.64 9.53 0.77 o 4 -6 1 21.61 21.59 1.04 o 5 -6 1 28.91 28.47 1.27 o 6 -6 1 10.33 8.83 0.77 o 7 -6 1 1.62 1.51 0.48 o 8 -6 1 1.52 1.91 0.36 o -5 -5 1 79.27 80.31 1.81 o -4 -5 1 112.43 119.35 2.70 o -3 -5 1 89.88 85.36 2.36 o -2 -5 1 35.25 33.30 1.20 o -1 -5 1 500.54 488.55 6.89 o 0 -5 1 1163.83 1191.74 74.55 o 1 -5 1 383.26 321.19 4.91 o 2 -5 1 333.23 306.69 4.78 o 3 -5 1 416.21 402.39 5.93 o 4 -5 1 402.13 371.26 5.75 o 5 -5 1 108.63 104.43 2.69 o 6 -5 1 107.30 98.17 2.60 o 7 -5 1 15.52 16.87 0.83 o 8 -5 1 10.58 9.01 0.52 o -6 -4 1 4.11 4.14 0.43 o -5 -4 1 10.84 10.04 0.70 o -4 -4 1 37.50 38.02 1.28 o -3 -4 1 13.03 12.31 0.71 o -2 -4 1 11.84 8.56 0.67 o -1 -4 1 114.62 97.18 2.19 o 0 -4 1 230.30 285.53 17.62 o 1 -4 1 520.51 481.53 6.19 o 2 -4 1 315.46 288.35 4.23 o 3 -4 1 128.27 134.53 2.65 o 4 -4 1 5.27 5.89 0.60 o 5 -4 1 19.29 17.73 0.89 o 6 -4 1 14.38 13.12 0.81 o 7 -4 1 18.33 19.80 0.91 o 8 -4 1 0.92 1.03 0.37 o -7 -3 1 28.91 26.79 0.80 o -6 -3 1 0.53 0.84 0.38 o -5 -3 1 1.65 1.89 0.47 o -4 -3 1 120.81 119.63 2.79 o -3 -3 1 1086.41 1069.35 12.62 o -2 -3 1 2406.09 2331.09 24.90 o -1 -3 1 757.08 725.52 8.47 o 0 -3 1 343.50 360.02 16.91 o 1 -3 1 701.21 588.20 6.87 o 2 -3 1 2112.14 1818.05 19.35 o 3 -3 1 1433.40 1195.37 13.37 o 4 -3 1 281.00 266.88 4.04 o 5 -3 1 74.12 70.76 1.94 o 6 -3 1 98.61 99.58 2.54 o 7 -3 1 56.70 56.95 1.57 o 8 -3 1 51.59 47.47 1.29 o -7 -2 1 0.33 0.32 0.45 o -6 -2 1 19.48 18.19 0.90 o -5 -2 1 18.50 17.42 0.87 o -4 -2 1 8.01 13.23 0.75 o -3 -2 1 34.58 36.47 1.01 o -2 -2 1 1.61 1.10 0.25 o -1 -2 1 371.22 361.70 4.39 o 0 -2 1 138.44 169.43 1.61 o 1 -2 1 2162.98 2044.59 34.63 o 2 -2 1 874.35 875.47 9.61 o 3 -2 1 23.96 37.04 1.03 o 4 -2 1 225.93 240.19 3.71 o 5 -2 1 19.72 20.57 0.89 o 6 -2 1 5.02 5.06 0.55 o 7 -2 1 0.04 0.35 0.50 o 8 -2 1 1.17 1.37 0.32 o -8 -1 1 15.81 13.11 0.60 o -7 -1 1 42.01 41.55 1.31 o -6 -1 1 215.03 212.56 4.08 o -5 -1 1 662.48 685.14 8.95 o -4 -1 1 166.92 151.94 2.83 o -3 -1 1 456.68 477.38 5.91 o -2 -1 1 76.52 70.78 1.31 o -1 -1 1 1154.46 1142.05 21.36 o 0 -1 1 215.85 277.97 2.18 o 1 -1 1 6936.60 6503.41 75.92 o 2 -1 1 357.85 316.95 3.90 o 3 -1 1 741.39 715.01 8.27 o 4 -1 1 464.38 462.12 6.11 o 5 -1 1 434.09 451.02 6.44 o 6 -1 1 47.74 51.04 1.56 o 7 -1 1 7.54 7.31 0.67 o 8 -1 1 4.13 3.44 0.41 o -8 0 1 11.76 11.47 0.65 o -7 0 1 24.53 24.44 1.02 o -6 0 1 34.91 40.23 1.31 o -5 0 1 2.25 2.01 0.43 o -4 0 1 124.80 142.63 2.56 o -3 0 1 116.02 127.78 2.10 o -2 0 1 3063.30 3438.18 49.44 o -1 0 1 2.15 2.46 0.15 o 0 0 1 870.13 1017.80 11.21 o 1 0 1 732.86 623.57 6.74 o 2 0 1 234.70 222.47 3.00 o 3 0 1 57.79 55.90 1.38 o 4 0 1 236.08 244.92 3.95 o 5 0 1 24.23 26.43 1.05 o 6 0 1 10.00 10.12 0.78 o 7 0 1 6.01 5.37 0.56 o 8 0 1 0.02 0.20 0.34 o -8 1 1 23.27 25.69 0.95 o -7 1 1 30.94 30.41 1.19 o -6 1 1 173.68 192.02 3.66 o -5 1 1 43.37 43.50 1.21 o -4 1 1 217.08 227.37 3.44 o -3 1 1 1458.28 1742.26 18.39 o -2 1 1 21160.21 18230.61 200.63 o -1 1 1 1339.46 1254.93 22.99 o 0 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4.38 o 5 3 1 32.61 34.75 1.22 o 6 3 1 44.31 43.03 1.13 o -8 4 1 3.42 2.89 0.45 o -7 4 1 11.44 9.30 0.73 o -6 4 1 67.19 71.16 2.12 o -5 4 1 27.43 24.53 1.03 o -4 4 1 0.92 1.22 0.42 o -3 4 1 80.05 87.19 2.10 o -2 4 1 111.95 109.15 2.35 o -1 4 1 40.06 33.78 1.09 o 0 4 1 22.74 31.40 3.52 o 1 4 1 193.73 180.27 3.40 o 2 4 1 209.15 185.78 3.62 o 3 4 1 7.19 6.55 0.66 o 4 4 1 28.08 28.71 1.07 o 5 4 1 0.44 0.36 0.33 o -8 5 1 1.63 1.89 0.40 o -7 5 1 9.02 7.38 0.66 o -6 5 1 29.75 25.97 1.11 o -5 5 1 24.50 22.62 1.01 o -4 5 1 25.80 24.77 1.04 o -3 5 1 205.59 200.74 3.83 o -2 5 1 867.98 833.49 10.52 o -1 5 1 510.32 488.17 6.92 o 0 5 1 63.17 70.64 3.79 o 1 5 1 0.21 0.20 0.48 o 2 5 1 10.92 13.52 0.80 o 3 5 1 176.75 169.74 3.32 o 4 5 1 42.08 42.05 1.10 o -7 6 1 0.27 0.00 0.44 o -6 6 1 10.58 9.47 0.75 o -5 6 1 7.12 5.91 0.64 o -4 6 1 11.27 10.17 0.77 o -3 6 1 6.14 5.45 0.68 o -2 6 1 0.09 -0.05 0.56 o -1 6 1 3.36 2.11 0.50 o 0 6 1 0.17 0.66 0.28 o 1 6 1 0.75 1.55 0.48 o 2 6 1 3.26 3.41 0.52 o 3 6 1 0.03 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99.66 2.57 o 0 -6 2 575.29 631.32 26.29 o 1 -6 2 669.29 619.94 8.38 o 2 -6 2 10.77 10.88 0.81 o 3 -6 2 17.45 15.91 0.86 o 4 -6 2 180.70 178.45 3.70 o 5 -6 2 187.88 186.37 3.84 o 6 -6 2 12.10 14.42 0.85 o 7 -6 2 1.81 1.09 0.49 o 8 -6 2 0.50 0.40 0.36 o -5 -5 2 19.17 20.29 0.80 o -4 -5 2 74.43 68.25 2.03 o -3 -5 2 91.46 85.27 2.33 o -2 -5 2 155.79 151.35 3.20 o -1 -5 2 12.86 11.45 0.70 o 0 -5 2 55.68 66.95 3.92 o 1 -5 2 63.17 51.15 1.61 o 2 -5 2 30.10 29.32 1.04 o 3 -5 2 31.98 33.73 1.16 o 4 -5 2 135.85 126.06 2.88 o 5 -5 2 7.63 8.62 0.74 o 6 -5 2 4.40 3.99 0.62 o 7 -5 2 0.96 0.69 0.42 o 8 -5 2 7.82 6.46 0.48 o -6 -4 2 40.74 41.21 1.13 o -5 -4 2 78.41 78.84 2.18 o -4 -4 2 26.90 25.30 1.08 o -3 -4 2 736.01 724.11 9.37 o -2 -4 2 1110.54 1006.61 11.96 o -1 -4 2 371.10 332.80 4.78 o 0 -4 2 407.69 428.00 6.01 o 1 -4 2 1456.16 1349.39 14.90 o 2 -4 2 1513.53 1374.72 15.24 o 3 -4 2 551.48 539.80 7.00 o 4 -4 2 393.73 404.05 5.86 o 5 -4 2 47.07 43.39 1.36 o 6 -4 2 86.25 89.89 2.43 o 7 -4 2 48.19 48.73 1.45 o 8 -4 2 1.92 2.39 0.38 o -7 -3 2 12.14 11.51 0.58 o -6 -3 2 14.79 16.34 0.80 o -5 -3 2 7.70 6.28 0.66 o -4 -3 2 1.21 6.32 0.61 o -3 -3 2 59.29 56.67 1.67 o -2 -3 2 436.11 469.51 6.05 o -1 -3 2 952.75 973.40 10.89 o 0 -3 2 530.86 573.55 4.74 o 1 -3 2 860.55 890.30 9.87 o 2 -3 2 18.14 11.90 0.52 o 3 -3 2 116.78 147.57 2.54 o 4 -3 2 85.84 87.04 2.09 o 5 -3 2 70.33 85.49 2.26 o 6 -3 2 26.85 28.10 1.16 o 7 -3 2 0.90 2.96 0.50 o 8 -3 2 4.42 3.07 0.44 o -7 -2 2 1.10 0.86 0.35 o -6 -2 2 69.72 74.72 2.24 o -5 -2 2 400.91 402.39 6.09 o -4 -2 2 1066.90 1070.12 12.60 o -3 -2 2 495.32 501.89 6.38 o -2 -2 2 694.43 734.36 8.39 o -1 -2 2 1339.20 1322.76 14.02 o 0 -2 2 5166.11 5462.07 91.88 o 1 -2 2 4401.25 4310.29 59.83 o 2 -2 2 556.78 591.71 6.77 o 3 -2 2 336.00 336.40 4.55 o 4 -2 2 464.60 442.72 6.08 o 5 -2 2 448.09 431.96 6.34 o 6 -2 2 260.93 247.99 4.55 o 7 -2 2 44.80 44.51 1.40 o 8 -2 2 0.49 0.06 0.30 o -8 -1 2 1.75 1.45 0.30 o -7 -1 2 3.77 3.00 0.56 o -6 -1 2 11.64 11.73 0.80 o -5 -1 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