#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/91/2219108.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_2219108_Fobs loop_ _publ_author_name 'Mahmoudi, Ali' 'Hajikazemi, Maryam' 'Khalaj, Mehdi' 'Dehghanpour, Saeed' _publ_section_title ; Bis{2-[(4-bromophenyl)iminomethyl]pyridine-\k^2^N,N'}copper(I) tetraphenylborate ; _journal_coeditor_code NC2107 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1019 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 80.503 _cell_angle_beta 69.384 _cell_angle_gamma 89.547 _cell_length_a 11.7198 _cell_length_b 13.1527 _cell_length_c 14.4735 _exptl_crystal_F_000 916.00 _reflns_d_resolution_high 0.7698 _[local]_cod_data_source_file nc2107Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' alz0704 in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 254.48 _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 0 406.67 406.27 5.73 o 2 0 0 1456.02 1491.32 23.43 o 3 0 0 1777.57 1820.92 23.67 o 4 0 0 18069.00 18779.71 213.46 o 5 0 0 1128.05 1071.78 17.53 o 6 0 0 5781.48 5337.05 65.92 o 7 0 0 4212.57 4239.19 54.72 o 8 0 0 2517.53 2473.56 36.36 o 9 0 0 863.60 793.22 18.98 o 10 0 0 1758.41 1663.39 29.52 o 11 0 0 40.97 44.43 12.76 o 12 0 0 462.99 458.19 17.85 o 13 0 0 16.48 8.53 15.23 o 14 0 0 369.13 407.21 20.46 o -14 1 0 145.56 133.41 28.05 o -13 1 0 285.79 300.64 18.64 o -12 1 0 614.59 608.04 20.04 o -11 1 0 1371.50 1444.91 28.56 o -10 1 0 983.15 1012.79 22.61 o -9 1 0 2574.01 2436.95 36.99 o -8 1 0 1329.61 1274.63 33.82 o -7 1 0 6473.99 6420.52 79.05 o -6 1 0 8861.59 9282.74 94.47 o -5 1 0 576.19 490.79 8.74 o -4 1 0 2333.08 2369.45 26.08 o -3 1 0 12414.37 13496.44 133.36 o -2 1 0 3520.15 3629.00 42.84 o -1 1 0 1124.78 1058.23 18.64 o 0 1 0 33.20 0.08 4.16 o 1 1 0 13950.13 14506.86 738.56 o 2 1 0 3675.89 3816.87 45.06 o 3 1 0 568.31 532.59 9.56 o 4 1 0 120.78 117.23 5.85 o 5 1 0 1223.68 1227.93 19.47 o 6 1 0 72.88 86.34 7.70 o 7 1 0 47.51 69.84 8.61 o 8 1 0 114.14 132.54 17.95 o 9 1 0 15.42 -9.84 9.84 o 10 1 0 359.18 366.86 14.89 o 11 1 0 117.67 136.40 18.31 o 12 1 0 109.43 107.83 20.52 o 13 1 0 1.51 -5.90 14.52 o 14 1 0 0.72 7.61 41.58 o -14 2 0 17.00 14.27 18.46 o -13 2 0 696.32 738.86 28.48 o -12 2 0 57.17 48.90 14.56 o -11 2 0 337.17 363.97 17.16 o -10 2 0 37.12 37.50 12.37 o -9 2 0 316.08 306.05 23.39 o -8 2 0 464.93 482.77 16.47 o -7 2 0 1998.35 2117.20 25.93 o -6 2 0 150.18 252.49 14.58 o -5 2 0 249.96 232.55 6.58 o -4 2 0 1997.18 2007.20 22.84 o -3 2 0 8085.50 8823.33 88.26 o -2 2 0 15306.10 15931.41 156.77 o -1 2 0 5759.01 6152.57 87.62 o 0 2 0 20217.52 20918.21 849.93 o 1 2 0 22742.27 23595.12 587.04 o 2 2 0 16709.85 18299.86 207.75 o 3 2 0 1138.08 1256.95 15.26 o 4 2 0 3391.19 3546.91 56.42 o 5 2 0 7.87 21.41 3.96 o 6 2 0 58.26 89.17 7.89 o 7 2 0 18.06 15.43 8.64 o 8 2 0 194.64 192.27 10.84 o 9 2 0 8.62 15.01 11.10 o 10 2 0 18.60 17.70 13.40 o 11 2 0 140.67 138.61 13.92 o 12 2 0 67.54 78.44 32.17 o 13 2 0 73.68 60.43 19.20 o 14 2 0 0.05 -13.89 20.01 o -14 3 0 250.70 280.71 28.15 o -13 3 0 172.23 172.38 21.78 o -12 3 0 27.03 39.33 17.47 o -11 3 0 2.72 8.04 14.88 o -10 3 0 756.71 730.84 19.18 o -9 3 0 137.99 115.66 11.15 o -8 3 0 1386.34 1333.30 23.67 o -7 3 0 115.35 152.45 22.80 o -6 3 0 1083.20 995.24 17.26 o -5 3 0 221.42 281.64 7.32 o -4 3 0 159.91 102.98 5.08 o -3 3 0 7066.89 7483.59 75.51 o -2 3 0 19112.22 19820.56 426.91 o -1 3 0 5037.35 5653.01 66.44 o 0 3 0 20118.91 21338.77 758.63 o 1 3 0 3.03 2.68 2.73 o 2 3 0 16374.70 17881.53 178.94 o 3 3 0 107.12 124.01 5.01 o 4 3 0 1519.89 1393.94 19.20 o 5 3 0 755.48 894.88 13.45 o 6 3 0 3408.33 3302.37 44.27 o 7 3 0 240.29 238.70 14.12 o 8 3 0 2536.01 2475.75 46.06 o 9 3 0 35.15 19.20 13.02 o 10 3 0 816.31 913.29 59.36 o 11 3 0 89.66 104.96 14.16 o 12 3 0 431.72 408.30 17.41 o 13 3 0 2.60 -4.70 15.34 o -13 4 0 256.90 251.52 22.63 o -12 4 0 174.85 136.07 30.95 o -11 4 0 195.25 200.71 22.97 o -10 4 0 363.71 349.99 19.92 o -9 4 0 334.81 319.44 32.60 o -8 4 0 903.81 825.29 18.38 o -7 4 0 269.47 281.82 11.32 o -6 4 0 4317.74 4606.93 50.09 o -5 4 0 2845.57 2952.19 72.59 o -4 4 0 6032.29 6133.50 82.89 o -3 4 0 602.59 664.93 12.47 o -2 4 0 2513.40 2463.52 52.33 o -1 4 0 655.17 643.15 16.10 o 0 4 0 49.03 54.80 7.95 o 1 4 0 1406.22 1404.62 16.86 o 2 4 0 15284.38 16794.23 356.92 o 3 4 0 499.73 539.02 9.42 o 4 4 0 388.75 420.43 8.81 o 5 4 0 140.52 167.65 9.67 o 6 4 0 11.26 9.46 7.69 o 7 4 0 34.35 19.64 8.91 o 8 4 0 361.42 360.64 13.79 o 9 4 0 32.88 33.68 22.34 o 10 4 0 388.72 364.59 16.28 o 11 4 0 419.90 423.60 43.69 o 12 4 0 10.73 27.51 14.70 o 13 4 0 135.73 132.11 22.27 o -13 5 0 60.52 95.62 20.50 o -12 5 0 1.20 18.48 16.74 o -11 5 0 443.48 456.65 22.16 o -10 5 0 78.66 57.77 32.14 o -9 5 0 706.78 734.24 23.31 o -8 5 0 80.17 69.73 13.43 o -7 5 0 917.03 945.98 28.15 o -6 5 0 7057.22 7110.29 74.72 o -5 5 0 2341.53 2409.11 28.60 o -4 5 0 839.02 681.28 11.34 o -3 5 0 0.29 3.12 11.75 o -2 5 0 4979.12 5121.48 76.39 o -1 5 0 2522.24 2662.72 34.57 o 0 5 0 6707.22 6503.84 77.53 o 1 5 0 336.01 319.85 7.19 o 2 5 0 10812.85 11149.79 112.42 o 3 5 0 814.77 969.24 16.07 o 4 5 0 12539.55 12685.59 128.13 o 5 5 0 1152.58 1167.92 17.24 o 6 5 0 6019.84 6030.41 83.15 o 7 5 0 651.77 642.28 16.43 o 8 5 0 5731.67 5767.60 74.80 o 9 5 0 412.06 368.22 28.84 o 10 5 0 1261.21 1367.66 43.13 o 11 5 0 454.12 440.11 21.35 o 12 5 0 681.09 713.78 23.26 o 13 5 0 36.78 38.69 20.21 o -13 6 0 166.78 166.43 26.99 o -12 6 0 68.55 48.03 18.99 o -11 6 0 264.04 306.11 31.31 o -10 6 0 143.50 137.78 19.60 o -9 6 0 792.25 862.74 25.43 o -8 6 0 165.30 196.35 16.54 o -7 6 0 2763.41 2662.12 38.54 o -6 6 0 477.90 478.82 13.63 o -5 6 0 4048.67 4002.78 45.70 o -4 6 0 2861.64 2820.80 60.58 o -3 6 0 3809.39 3813.92 47.71 o -2 6 0 649.68 611.14 11.51 o -1 6 0 9883.57 10161.20 221.01 o 0 6 0 3775.54 4110.03 51.55 o 1 6 0 5961.77 5727.50 69.83 o 2 6 0 721.08 705.24 15.64 o 3 6 0 495.12 452.86 15.90 o 4 6 0 564.02 531.31 11.15 o 5 6 0 4883.12 4800.06 52.89 o 6 6 0 2.44 -4.67 8.75 o 7 6 0 324.26 299.68 12.88 o 8 6 0 29.42 -1.48 10.79 o 9 6 0 530.98 524.31 24.15 o 10 6 0 121.11 89.52 13.66 o 11 6 0 61.49 82.46 14.40 o 12 6 0 72.39 53.02 20.19 o 13 6 0 11.26 37.15 29.17 o -13 7 0 90.56 109.33 20.71 o -12 7 0 56.61 33.19 19.20 o -11 7 0 781.54 807.57 29.63 o -10 7 0 197.52 201.27 19.62 o -9 7 0 725.36 741.07 24.95 o -8 7 0 17.26 15.36 14.46 o -7 7 0 4268.85 4173.84 57.74 o -6 7 0 274.13 260.20 11.69 o -5 7 0 2120.42 2213.22 40.98 o -4 7 0 44.01 24.06 10.23 o -3 7 0 8.54 32.82 9.31 o -2 7 0 509.23 595.93 11.65 o -1 7 0 469.89 435.73 20.66 o 0 7 0 491.06 623.82 20.62 o 1 7 0 142.75 189.36 8.73 o 2 7 0 721.00 696.42 16.70 o 3 7 0 759.76 761.73 13.43 o 4 7 0 1679.32 1670.23 22.69 o 5 7 0 530.90 520.64 12.20 o 6 7 0 843.48 822.86 18.64 o 7 7 0 240.81 194.74 12.38 o 8 7 0 199.44 180.99 12.60 o 9 7 0 59.24 56.25 17.95 o 10 7 0 156.94 144.33 15.15 o 11 7 0 4.05 11.46 17.75 o 12 7 0 0.22 -17.22 17.22 o -12 8 0 200.28 209.44 22.57 o -11 8 0 2.45 26.63 38.14 o -10 8 0 242.26 284.76 21.32 o -9 8 0 145.55 171.53 17.45 o -8 8 0 657.95 666.48 18.40 o -7 8 0 45.68 32.49 11.05 o -6 8 0 4849.08 4867.93 64.41 o -5 8 0 1083.18 1076.05 21.29 o -4 8 0 692.25 603.03 15.80 o -3 8 0 0.03 -0.41 10.64 o -2 8 0 1468.27 1406.47 30.39 o -1 8 0 157.01 157.74 15.44 o 0 8 0 1968.29 1930.67 28.97 o 1 8 0 58.79 70.73 8.05 o 2 8 0 1087.70 1037.35 19.17 o 3 8 0 15.43 17.66 6.76 o 4 8 0 2516.22 2502.40 31.42 o 5 8 0 212.94 223.22 9.87 o 6 8 0 3159.66 3087.48 49.99 o 7 8 0 254.71 243.99 36.99 o 8 8 0 1402.25 1640.45 30.36 o 9 8 0 476.18 434.99 30.06 o 10 8 0 646.93 693.75 32.53 o 11 8 0 41.03 44.81 29.04 o 12 8 0 502.04 506.23 38.34 o -12 9 0 177.61 240.62 45.70 o -11 9 0 71.16 88.89 20.10 o -10 9 0 914.95 852.73 28.63 o -9 9 0 228.19 208.56 19.69 o -8 9 0 293.73 276.14 18.51 o -7 9 0 486.14 493.79 16.88 o -6 9 0 1444.64 1361.81 25.57 o -5 9 0 1995.53 1916.33 31.35 o -4 9 0 1065.37 1047.28 22.01 o -3 9 0 1625.17 1450.16 38.80 o -2 9 0 559.78 479.27 18.72 o -1 9 0 6993.58 6975.54 110.18 o 0 9 0 3240.86 3230.66 44.59 o 1 9 0 3742.17 3756.49 50.45 o 2 9 0 2666.63 2588.09 37.61 o 3 9 0 1059.39 1013.35 20.06 o 4 9 0 1882.52 1900.43 26.12 o 5 9 0 529.44 543.70 13.59 o 6 9 0 2193.01 2185.76 34.79 o 7 9 0 482.06 510.50 17.20 o 8 9 0 812.34 757.45 20.72 o 9 9 0 768.57 813.88 27.94 o 10 9 0 116.37 116.54 29.70 o 11 9 0 136.23 105.66 28.58 o -11 10 0 968.72 955.72 33.34 o -10 10 0 20.48 21.43 17.93 o -9 10 0 1712.14 1669.61 39.99 o -8 10 0 331.64 309.95 16.19 o -7 10 0 2784.87 2871.98 91.76 o -6 10 0 87.70 110.02 12.48 o -5 10 0 1789.54 1728.57 30.39 o -4 10 0 9.44 -1.43 13.36 o -3 10 0 1760.49 1710.74 36.83 o -2 10 0 448.40 431.04 18.44 o -1 10 0 776.48 759.25 17.59 o 0 10 0 319.98 325.33 19.96 o 1 10 0 539.79 533.44 15.36 o 2 10 0 229.31 218.44 13.59 o 3 10 0 308.97 294.21 31.45 o 4 10 0 370.61 361.94 22.90 o 5 10 0 1.96 17.75 9.42 o 6 10 0 77.27 82.18 14.98 o 7 10 0 2.33 -1.98 14.72 o 8 10 0 783.32 798.28 40.16 o 9 10 0 101.61 103.77 18.45 o 10 10 0 483.01 555.47 36.82 o -11 11 0 9.80 24.90 27.42 o -10 11 0 29.27 37.33 31.74 o -9 11 0 159.69 142.03 26.89 o -8 11 0 73.14 64.82 14.36 o -7 11 0 179.60 148.74 17.88 o -6 11 0 573.96 605.42 19.06 o -5 11 0 47.46 54.91 17.49 o -4 11 0 42.26 13.18 34.05 o -3 11 0 448.89 407.54 20.35 o -2 11 0 30.08 24.93 15.41 o -1 11 0 1562.94 1590.23 36.99 o 0 11 0 20.08 20.71 11.22 o 1 11 0 474.24 480.21 15.37 o 2 11 0 81.02 56.24 15.32 o 3 11 0 638.33 668.62 23.30 o 4 11 0 692.55 709.73 24.34 o 5 11 0 235.95 255.06 18.35 o 6 11 0 46.14 13.20 22.64 o 7 11 0 161.88 153.17 18.97 o 8 11 0 38.05 23.94 21.55 o 9 11 0 122.62 120.83 30.29 o 10 11 0 3.51 -0.59 28.97 o -10 12 0 56.52 48.73 21.24 o -9 12 0 39.73 49.81 18.96 o -8 12 0 15.16 -1.43 15.51 o -7 12 0 5.55 5.53 13.92 o -6 12 0 70.20 43.59 13.77 o -5 12 0 216.36 212.28 14.64 o -4 12 0 0.29 1.46 11.56 o -3 12 0 5.12 16.19 14.89 o -2 12 0 200.16 179.44 19.76 o -1 12 0 0.78 16.85 14.75 o 0 12 0 375.91 355.05 21.78 o 1 12 0 26.29 43.01 15.44 o 2 12 0 2.11 -2.43 13.83 o 3 12 0 27.43 28.13 26.89 o 4 12 0 14.61 3.79 19.30 o 5 12 0 7.54 -7.99 24.02 o 6 12 0 665.41 678.87 37.42 o 7 12 0 88.77 86.32 26.27 o -9 13 0 93.47 111.01 23.56 o -8 13 0 7.96 9.17 28.51 o -7 13 0 10.75 17.90 21.12 o -6 13 0 72.46 50.30 18.09 o -5 13 0 62.93 59.27 17.30 o -4 13 0 41.94 27.28 18.16 o -3 13 0 546.10 547.83 26.30 o -2 13 0 55.21 69.30 17.25 o -1 13 0 533.94 558.58 44.91 o 0 13 0 326.28 358.42 21.64 o 1 13 0 447.22 442.58 30.26 o 2 13 0 1.08 0.94 15.95 o 3 13 0 13.80 -2.49 15.91 o 4 13 0 32.38 46.41 23.36 o 5 13 0 68.62 46.53 26.79 o 6 13 0 5.26 -1.52 26.07 o 7 13 0 7.13 -26.53 26.53 o -8 14 0 5.29 3.44 20.74 o -7 14 0 42.45 58.06 19.13 o -6 14 0 1.44 -8.39 18.48 o -5 14 0 268.30 211.01 22.72 o -4 14 0 1.94 3.65 19.33 o -3 14 0 293.15 259.36 21.67 o -2 14 0 313.96 306.27 21.90 o -1 14 0 314.68 312.69 22.28 o 0 14 0 8.07 16.18 19.50 o 1 14 0 339.94 375.24 22.56 o 2 14 0 135.34 135.92 18.15 o 3 14 0 643.04 683.14 27.51 o 4 14 0 510.67 538.44 56.09 o 5 14 0 655.71 662.04 37.35 o 6 14 0 164.62 136.54 31.48 o -7 15 0 197.79 202.01 31.54 o -6 15 0 386.31 422.52 29.27 o -5 15 0 329.73 358.15 38.14 o -4 15 0 127.18 126.34 20.40 o -3 15 0 890.52 930.23 32.30 o -2 15 0 8.91 -18.73 18.73 o -1 15 0 791.14 834.83 32.08 o 0 15 0 137.45 116.11 20.93 o 1 15 0 1034.36 1083.34 45.24 o 2 15 0 172.53 152.39 20.76 o 3 15 0 248.09 273.29 22.21 o 4 15 0 17.45 23.02 33.85 o 5 15 0 194.85 147.96 31.48 o -5 16 0 15.72 4.76 21.21 o -4 16 0 112.57 116.91 22.72 o -3 16 0 1.69 -23.23 23.23 o -2 16 0 215.21 221.15 25.90 o -1 16 0 1.13 -3.94 21.02 o 0 16 0 5.61 25.28 21.62 o 1 16 0 86.75 102.33 22.89 o 2 16 0 296.68 299.04 30.65 o 3 16 0 75.74 61.90 21.78 o -2 -16 1 140.38 138.22 21.35 o -1 -16 1 0.19 -19.80 19.80 o 0 -16 1 0.75 -1.67 24.81 o 1 -16 1 124.18 145.53 29.70 o 2 -16 1 38.32 14.59 20.77 o 3 -16 1 39.81 8.20 25.54 o 4 -16 1 85.50 99.77 27.45 o -5 -15 1 229.50 189.40 32.47 o -4 -15 1 43.03 50.42 29.56 o -3 -15 1 658.48 754.09 34.68 o -2 -15 1 5.01 -9.04 18.51 o -1 -15 1 99.27 87.75 25.21 o 0 -15 1 406.64 460.93 27.23 o 1 -15 1 549.16 570.00 27.07 o 2 -15 1 6.90 10.15 18.13 o 3 -15 1 213.11 231.39 36.46 o 4 -15 1 192.48 176.22 26.89 o 5 -15 1 857.92 946.48 36.20 o 6 -15 1 84.55 73.54 32.63 o 7 -15 1 184.30 166.76 35.17 o -6 -14 1 555.24 567.81 40.19 o -5 -14 1 188.80 184.78 32.07 o -4 -14 1 206.45 241.01 20.90 o -3 -14 1 317.29 305.69 21.70 o -2 -14 1 753.42 797.35 29.30 o -1 -14 1 39.47 52.89 19.53 o 0 -14 1 373.20 395.78 98.33 o 1 -14 1 8.29 5.05 18.14 o 2 -14 1 1249.64 1305.38 36.80 o 3 -14 1 137.68 150.65 20.12 o 4 -14 1 68.66 52.35 19.36 o 5 -14 1 36.97 29.06 19.24 o 6 -14 1 250.26 253.70 23.30 o 7 -14 1 5.42 -12.76 20.17 o 8 -14 1 233.61 214.87 23.37 o -7 -13 1 35.55 26.79 28.51 o -6 -13 1 90.50 53.39 27.85 o -5 -13 1 163.70 151.85 26.79 o -4 -13 1 10.33 16.74 16.43 o -3 -13 1 56.24 39.46 21.88 o -2 -13 1 139.55 138.38 19.26 o -1 -13 1 51.58 59.13 21.25 o 0 -13 1 246.85 253.13 21.22 o 1 -13 1 19.57 17.65 15.74 o 2 -13 1 25.85 -9.36 17.03 o 3 -13 1 121.55 116.81 17.66 o 4 -13 1 1.93 -15.59 15.59 o 5 -13 1 41.36 31.20 18.23 o 6 -13 1 185.27 200.93 20.93 o 7 -13 1 28.79 32.71 19.28 o 8 -13 1 119.30 70.38 20.84 o 9 -13 1 127.63 114.76 28.64 o -8 -12 1 133.48 116.48 29.56 o -7 -12 1 0.64 31.87 27.26 o -6 -12 1 1.19 -7.46 25.14 o -5 -12 1 78.00 77.81 23.43 o -4 -12 1 138.11 146.62 18.38 o -3 -12 1 1096.14 1070.73 41.28 o -2 -12 1 0.59 -2.45 14.96 o -1 -12 1 1426.23 1467.90 36.13 o 0 -12 1 501.70 568.17 23.62 o 1 -12 1 1493.01 1427.42 35.78 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