#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/59/2205997.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_2205997_Fobs loop_ _publ_author_name 'Jia, Linfang' 'Fu, Wenfu' 'Yin, Qi' 'Yu, Mingming' 'Zhang, Junfeng' 'Li, Zhanxian' _publ_section_title ; Bis(2,2'-bipyridine-\k^2^N,N')chlorocopper(II) tetrafluoroborate dichloromethane solvate ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1039 _journal_page_last m1041 _journal_volume 61 _journal_year 2005 _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 104.803 _cell_angle_gamma 90.000 _cell_length_a 7.4906 _cell_length_b 23.4576 _cell_length_c 14.3022 _exptl_crystal_F_000 1172.00 _reflns_d_resolution_high 0.8408 _[local]_cod_data_source_file kp6047Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 040307H in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 230.13 _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 23274.04 28120.97 769.15 o 2 0 0 405.33 552.97 55.73 o 3 0 0 627.95 689.30 39.26 o 4 0 0 148.81 74.32 30.79 o 5 0 0 3.91 64.05 60.90 o 6 0 0 2752.17 2494.76 113.14 o 7 0 0 643.14 500.72 84.83 o 8 0 0 4.32 117.11 57.49 o 1 1 0 909.97 947.55 32.90 o 2 1 0 12529.50 14132.29 214.81 o 3 1 0 571.22 679.65 33.71 o 4 1 0 117.30 47.14 26.52 o 5 1 0 11.59 22.91 29.71 o 6 1 0 9.17 77.95 54.12 o 7 1 0 32.33 69.45 41.41 o 8 1 0 0.31 72.56 43.10 o 0 2 0 36078.59 8073.54 244.32 o 1 2 0 21374.16 21413.87 307.55 o 2 2 0 17619.43 20143.06 298.57 o 3 2 0 290.14 447.26 31.70 o 4 2 0 186.68 103.56 27.13 o 5 2 0 416.08 480.83 35.83 o 6 2 0 2108.00 1996.32 74.99 o 7 2 0 602.45 702.71 66.55 o 8 2 0 2.14 45.92 55.37 o 1 3 0 3773.20 4207.83 106.58 o 2 3 0 2808.92 3356.94 69.09 o 3 3 0 14.92 28.93 26.00 o 4 3 0 7.72 8.39 26.09 o 5 3 0 4.15 37.32 34.22 o 6 3 0 10.09 28.86 36.24 o 7 3 0 31.78 61.36 50.76 o 8 3 0 3.80 90.04 76.43 o 0 4 0 19322.28 25602.17 501.30 o 1 4 0 6017.28 6911.23 110.38 o 2 4 0 9474.60 10709.47 169.67 o 3 4 0 3487.44 3485.98 116.62 o 4 4 0 1478.09 1860.93 66.16 o 5 4 0 2123.52 1762.57 64.30 o 6 4 0 852.07 744.49 51.61 o 7 4 0 847.62 729.06 53.96 o 8 4 0 0.34 55.12 49.58 o 1 5 0 3045.07 3448.40 65.85 o 2 5 0 3829.98 3576.88 73.34 o 3 5 0 78.67 77.90 25.21 o 4 5 0 809.39 999.19 45.68 o 5 5 0 57.16 15.29 46.65 o 6 5 0 0.59 17.63 54.73 o 7 5 0 28.39 103.76 35.84 o 8 5 0 1.42 73.79 86.65 o 0 6 0 62.08 -17.00 29.74 o 1 6 0 8370.07 7773.50 111.99 o 2 6 0 2.72 -4.05 22.34 o 3 6 0 21.94 -8.21 25.45 o 4 6 0 403.83 430.29 37.56 o 5 6 0 117.71 143.68 35.56 o 6 6 0 2123.22 2141.66 78.41 o 7 6 0 362.96 447.62 45.75 o 8 6 0 9.27 66.16 52.57 o 1 7 0 2.46 14.01 20.26 o 2 7 0 703.15 918.27 36.61 o 3 7 0 1925.30 1858.29 56.28 o 4 7 0 349.14 299.51 40.58 o 5 7 0 47.56 39.33 31.83 o 6 7 0 4.74 73.83 37.27 o 7 7 0 2.56 -13.97 36.37 o 8 7 0 8.05 -11.08 51.36 o 0 8 0 45223.52 48686.37 895.43 o 1 8 0 192.65 297.42 37.31 o 2 8 0 3444.01 3465.97 75.34 o 3 8 0 986.90 1097.59 45.69 o 4 8 0 0.97 -33.54 29.05 o 5 8 0 142.38 81.34 35.88 o 6 8 0 1383.65 1466.35 66.97 o 7 8 0 95.49 85.13 36.82 o 8 8 0 27.24 88.87 65.20 o 1 9 0 941.85 997.39 58.18 o 2 9 0 1870.36 2310.20 61.02 o 3 9 0 2635.16 2602.69 70.38 o 4 9 0 293.19 330.70 36.83 o 5 9 0 176.55 123.20 38.87 o 6 9 0 70.97 128.26 39.60 o 7 9 0 46.20 2.12 36.67 o 8 9 0 1.87 -23.47 38.20 o 0 10 0 11.95 44.69 31.78 o 1 10 0 4637.61 4079.84 70.98 o 2 10 0 16.06 17.67 22.12 o 3 10 0 15.93 32.60 28.01 o 4 10 0 326.13 355.17 40.00 o 5 10 0 278.84 373.14 42.96 o 6 10 0 1006.09 938.33 56.58 o 7 10 0 18.97 13.55 39.34 o 8 10 0 0.62 -9.14 40.95 o 1 11 0 972.82 1145.38 37.87 o 2 11 0 370.85 334.35 27.64 o 3 11 0 265.92 300.59 35.62 o 4 11 0 359.98 320.55 41.50 o 5 11 0 118.39 133.50 37.62 o 6 11 0 42.41 61.26 36.87 o 7 11 0 24.46 9.20 40.43 o 0 12 0 1078.32 723.61 52.77 o 1 12 0 471.46 463.62 30.14 o 2 12 0 262.19 322.70 29.33 o 3 12 0 2.22 14.20 32.65 o 4 12 0 34.03 88.29 35.97 o 5 12 0 315.58 278.89 41.44 o 6 12 0 187.29 233.64 43.23 o 7 12 0 118.69 63.06 40.60 o 1 13 0 386.85 389.12 29.53 o 2 13 0 2623.37 2541.99 61.06 o 3 13 0 330.69 296.95 36.92 o 4 13 0 718.18 749.73 51.12 o 5 13 0 82.70 118.03 43.84 o 6 13 0 26.06 52.97 62.52 o 7 13 0 18.35 -23.50 57.08 o 0 14 0 3088.16 2752.82 86.65 o 1 14 0 1596.66 1425.34 45.83 o 2 14 0 298.32 294.44 31.55 o 3 14 0 20.46 41.33 34.65 o 4 14 0 38.73 16.81 38.69 o 5 14 0 32.86 79.95 56.72 o 6 14 0 650.51 572.12 51.27 o 7 14 0 202.64 164.09 49.35 o 1 15 0 106.78 90.06 29.21 o 2 15 0 1471.73 1732.59 54.31 o 3 15 0 2801.38 3085.86 75.41 o 4 15 0 162.99 118.40 33.61 o 5 15 0 34.00 35.11 35.84 o 6 15 0 9.12 3.65 38.49 o 7 15 0 34.37 85.62 53.79 o 0 16 0 4749.22 4545.63 121.24 o 1 16 0 1144.09 1166.61 45.62 o 2 16 0 3.45 -20.48 29.24 o 3 16 0 165.02 225.12 34.55 o 4 16 0 39.96 57.33 33.22 o 5 16 0 176.67 172.42 48.49 o 6 16 0 331.61 296.72 57.08 o 7 16 0 155.90 91.80 87.53 o 1 17 0 225.43 214.49 39.48 o 2 17 0 343.25 272.27 46.95 o 3 17 0 1975.30 1770.29 72.88 o 4 17 0 611.95 565.46 56.29 o 5 17 0 136.63 166.04 39.13 o 6 17 0 26.34 26.67 147.62 o 0 18 0 317.05 182.58 66.24 o 1 18 0 1099.86 999.66 52.98 o 2 18 0 10.05 44.77 41.33 o 3 18 0 3.89 34.61 50.60 o 4 18 0 28.62 63.22 39.59 o 5 18 0 80.01 78.81 39.01 o 6 18 0 141.32 242.26 54.72 o 1 19 0 354.07 492.80 58.33 o 2 19 0 1389.05 1683.40 81.55 o 3 19 0 459.50 654.16 53.06 o 4 19 0 852.47 856.36 67.61 o 5 19 0 191.18 129.67 43.39 o 6 19 0 0.99 12.30 41.46 o 0 20 0 2378.62 2388.30 129.91 o 1 20 0 190.13 223.29 69.97 o 2 20 0 34.59 81.63 47.60 o 3 20 0 18.83 -15.11 63.15 o 4 20 0 2.34 53.46 43.66 o 5 20 0 30.36 47.95 45.17 o 6 20 0 71.17 127.41 52.48 o 1 21 0 301.73 224.09 48.36 o 2 21 0 156.82 146.43 45.29 o 3 21 0 367.25 445.62 57.83 o 4 21 0 380.50 450.30 56.74 o 5 21 0 13.94 89.21 52.60 o 0 22 0 122.47 68.81 59.62 o 1 22 0 37.45 34.84 44.09 o 2 22 0 3.03 3.95 51.07 o 3 22 0 0.30 38.26 48.74 o 4 22 0 39.63 -6.79 50.67 o 5 22 0 38.71 96.82 124.57 o 1 23 0 329.26 402.49 55.45 o 2 23 0 181.07 228.68 55.29 o 3 23 0 476.00 540.53 65.53 o 4 23 0 48.06 23.66 91.84 o 0 24 0 23.30 31.64 62.51 o 1 24 0 9.66 -8.46 46.75 o 2 24 0 31.69 -10.40 59.42 o 3 24 0 45.62 106.46 52.27 o 4 24 0 1.53 105.32 73.76 o 1 25 0 35.49 45.77 47.87 o 2 25 0 274.87 229.86 50.28 o 3 25 0 236.83 182.66 52.00 o 0 26 0 9.19 -17.11 61.87 o 1 26 0 13.43 9.63 46.63 o 2 26 0 39.07 2.31 51.18 o 3 26 0 1.78 -48.98 47.42 o 1 27 0 0.45 9.39 49.21 o 2 27 0 313.07 350.42 60.07 o -8 1 1 115.59 130.41 41.44 o -7 1 1 32.34 -4.25 38.18 o -6 1 1 8.36 214.69 127.14 o -5 1 1 643.28 757.31 45.19 o -4 1 1 6919.62 6781.09 130.09 o -3 1 1 4725.61 4387.92 88.07 o -2 1 1 11879.72 13029.66 244.10 o -1 1 1 6397.74 6478.84 364.13 o 0 1 1 129.32 7.30 4.14 o 1 1 1 11531.38 12829.55 190.51 o 2 1 1 24056.58 26477.79 320.79 o 3 1 1 8847.63 9058.65 128.88 o 4 1 1 4206.94 4436.24 107.04 o 5 1 1 57.01 22.16 34.26 o 6 1 1 9.66 -6.18 53.58 o 7 1 1 54.08 55.56 47.94 o 8 1 1 89.65 134.59 54.46 o -8 2 1 6.35 59.96 63.64 o -7 2 1 16.64 -7.92 43.08 o -6 2 1 7.41 9.22 35.35 o -5 2 1 29.34 36.48 27.98 o -4 2 1 961.40 994.33 44.30 o -3 2 1 547.67 678.52 33.71 o -2 2 1 22637.04 24318.84 355.44 o -1 2 1 324.35 379.17 24.37 o 0 2 1 61.31 11.83 17.62 o 1 2 1 4436.63 4893.08 80.88 o 2 2 1 37270.48 40486.98 715.34 o 3 2 1 49.36 34.22 26.48 o 4 2 1 281.76 241.44 32.45 o 5 2 1 10.95 -37.20 28.35 o 6 2 1 46.35 94.41 36.07 o 7 2 1 153.98 143.11 53.54 o 8 2 1 11.00 76.03 46.50 o -8 3 1 40.07 45.91 47.58 o -7 3 1 9.46 67.14 50.82 o -6 3 1 56.92 31.33 30.48 o -5 3 1 581.38 622.89 42.06 o -4 3 1 1730.13 1616.97 55.00 o -3 3 1 14388.43 13664.33 217.80 o -2 3 1 6669.50 7961.54 130.50 o -1 3 1 6242.72 6799.82 106.38 o 0 3 1 776.05 801.82 47.65 o 1 3 1 451.67 457.79 22.29 o 2 3 1 4333.73 4689.28 88.78 o 3 3 1 11748.71 10865.99 181.24 o 4 3 1 158.22 171.39 34.65 o 5 3 1 82.05 94.59 35.70 o 6 3 1 4.32 -48.28 32.60 o 7 3 1 17.12 44.66 36.52 o 8 3 1 32.61 105.16 44.52 o -8 4 1 4.37 36.09 43.88 o -7 4 1 0.11 41.18 34.01 o -6 4 1 247.96 296.57 42.93 o -5 4 1 144.02 151.79 33.92 o -4 4 1 1005.29 1071.06 46.66 o -3 4 1 766.85 893.89 39.62 o -2 4 1 14107.82 16130.94 243.28 o -1 4 1 1644.59 1662.46 37.91 o 0 4 1 4009.99 4087.69 64.95 o 1 4 1 96.47 157.93 21.44 o 2 4 1 4517.74 5289.63 98.30 o 3 4 1 812.51 860.81 40.90 o 4 4 1 99.79 157.95 30.36 o 5 4 1 81.01 68.00 32.48 o 6 4 1 120.07 121.71 33.11 o 7 4 1 98.86 89.55 38.23 o 8 4 1 22.63 75.87 95.60 o -8 5 1 31.87 14.62 52.06 o -7 5 1 23.75 58.44 37.36 o -6 5 1 0.30 -25.74 33.50 o -5 5 1 18.12 16.51 30.86 o -4 5 1 1196.40 1130.05 43.57 o -3 5 1 11117.37 11980.69 196.24 o -2 5 1 9941.33 10318.55 145.39 o -1 5 1 1882.06 2247.20 40.89 o 0 5 1 142.14 77.57 24.69 o 1 5 1 255.22 303.92 24.68 o 2 5 1 4328.39 4401.03 114.72 o 3 5 1 10958.48 10808.55 182.71 o 4 5 1 863.93 903.44 50.63 o 5 5 1 40.25 7.19 31.49 o 6 5 1 0.02 36.93 40.46 o 7 5 1 20.36 38.74 38.34 o 8 5 1 33.56 57.16 44.73 o -8 6 1 1.11 13.52 46.68 o -7 6 1 83.66 141.94 36.61 o -6 6 1 115.05 169.84 36.44 o -5 6 1 121.19 112.25 34.16 o -4 6 1 1623.92 1523.60 56.35 o -3 6 1 1840.94 1983.81 86.87 o -2 6 1 6.86 -24.14 22.56 o -1 6 1 266.52 302.64 21.48 o 0 6 1 1625.46 1487.54 41.80 o 1 6 1 467.51 515.57 28.36 o 2 6 1 1015.01 1069.29 39.39 o 3 6 1 136.64 198.97 30.73 o 4 6 1 566.99 609.98 42.59 o 5 6 1 96.47 93.28 38.32 o 6 6 1 293.98 311.86 45.52 o 7 6 1 44.49 54.03 36.84 o 8 6 1 110.89 167.26 40.00 o -8 7 1 10.39 48.63 47.90 o -7 7 1 77.14 60.00 36.83 o -6 7 1 15.51 20.79 35.70 o -5 7 1 5.70 -21.76 32.95 o -4 7 1 274.74 253.68 40.00 o -3 7 1 2608.77 1951.93 56.80 o -2 7 1 2229.03 2416.43 61.81 o -1 7 1 2933.05 2823.28 51.44 o 0 7 1 101.84 97.23 21.80 o 1 7 1 237.71 225.89 34.03 o 2 7 1 3751.52 3378.48 79.96 o 3 7 1 3973.68 3559.47 62.79 o 4 7 1 4504.67 4485.23 103.78 o 5 7 1 1.48 -30.74 32.42 o 6 7 1 0.00 9.20 45.41 o 7 7 1 2.23 9.31 35.96 o 8 7 1 17.73 109.44 70.01 o -8 8 1 0.33 41.66 42.46 o -7 8 1 30.85 37.78 37.86 o -6 8 1 2.16 39.56 35.12 o -5 8 1 654.10 643.64 46.03 o -4 8 1 15.41 50.26 29.18 o -3 8 1 1340.35 1555.63 52.22 o -2 8 1 556.19 755.43 36.14 o -1 8 1 539.54 455.28 24.82 o 0 8 1 554.90 547.38 26.12 o 1 8 1 2037.05 1907.49 42.31 o 2 8 1 15.28 68.71 25.43 o 3 8 1 393.25 399.13 34.02 o 4 8 1 18.22 50.15 33.47 o 5 8 1 198.62 164.19 38.80 o 6 8 1 2.73 0.89 37.87 o 7 8 1 66.84 94.31 42.96 o 8 8 1 46.26 74.74 110.40 o -8 9 1 6.48 36.72 60.19 o -7 9 1 103.22 110.34 40.73 o -6 9 1 3.40 -2.50 29.67 o -5 9 1 6.52 -46.81 31.21 o -4 9 1 2455.21 2498.77 74.29 o -3 9 1 5396.02 5732.99 114.71 o -2 9 1 2265.47 2293.29 53.75 o -1 9 1 38.73 22.28 21.13 o 0 9 1 0.79 5.62 26.24 o 1 9 1 749.09 856.11 29.93 o 2 9 1 21.37 35.85 25.10 o 3 9 1 6490.87 6407.10 126.49 o 4 9 1 1497.68 1513.53 60.57 o 5 9 1 6.74 -5.85 37.77 o 6 9 1 13.65 -22.57 33.70 o 7 9 1 0.73 50.43 39.58 o 8 9 1 0.38 78.32 127.10 o -8 10 1 1.05 3.15 38.27 o -7 10 1 19.55 -11.58 37.25 o -6 10 1 45.28 78.10 35.63 o -5 10 1 705.03 690.30 48.87 o -4 10 1 84.32 141.73 34.15 o -3 10 1 1616.58 1672.60 57.16 o -2 10 1 650.64 624.45 31.75 o -1 10 1 394.72 322.30 28.11 o 0 10 1 341.78 301.48 23.24 o 1 10 1 4285.63 4308.24 73.31 o 2 10 1 199.56 249.97 30.72 o 3 10 1 82.10 101.85 32.02 o 4 10 1 24.15 -36.19 30.19 o 5 10 1 132.66 105.08 37.56 o 6 10 1 1.38 -24.91 40.95 o 7 10 1 76.89 173.20 53.06 o -8 11 1 1.75 48.61 43.12 o -7 11 1 37.67 -2.59 39.03 o -6 11 1 0.13 60.81 31.38 o -5 11 1 24.73 32.96 43.01 o -4 11 1 2010.41 1825.52 65.60 o -3 11 1 6754.58 5830.35 119.57 o -2 11 1 47.41 63.97 26.32 o -1 11 1 19.77 4.72 24.05 o 0 11 1 2148.29 2254.36 49.08 o 1 11 1 1073.42 1170.45 36.77 o 2 11 1 65.56 10.13 23.89 o 3 11 1 5333.75 5015.08 110.49 o 4 11 1 416.85 471.46 48.61 o 5 11 1 1.49 11.36 35.77 o 6 11 1 28.73 18.73 37.90 o 7 11 1 21.08 2.87 39.38 o -7 12 1 25.33 21.55 39.02 o -6 12 1 344.01 380.99 56.28 o -5 12 1 508.02 497.92 48.21 o -4 12 1 324.83 421.83 43.71 o -3 12 1 18.79 32.26 26.06 o -2 12 1 317.61 425.19 31.82 o -1 12 1 551.00 656.56 33.12 o 0 12 1 2852.34 2407.52 52.83 o 1 12 1 353.84 351.12 35.90 o 2 12 1 1063.01 1126.82 40.59 o 3 12 1 29.35 59.25 37.68 o 4 12 1 55.72 81.92 52.58 o 5 12 1 0.77 66.11 39.71 o 6 12 1 315.73 337.68 45.03 o 7 12 1 46.12 53.17 41.98 o -7 13 1 27.38 20.39 40.27 o -6 13 1 1.00 -14.33 33.72 o -5 13 1 0.69 1.51 36.25 o -4 13 1 1667.18 1739.81 66.74 o -3 13 1 2310.74 2724.42 65.85 o -2 13 1 1544.62 1592.30 48.66 o -1 13 1 1616.24 1812.74 49.54 o 0 13 1 331.90 412.62 28.66 o 1 13 1 27.67 31.91 24.19 o 2 13 1 1006.55 1003.61 40.04 o 3 13 1 2147.36 2198.71 72.07 o 4 13 1 881.80 902.08 56.19 o 5 13 1 39.54 -5.48 40.62 o 6 13 1 13.26 48.44 37.51 o 7 13 1 84.90 25.43 80.69 o -7 14 1 4.07 11.38 40.77 o -6 14 1 119.97 120.16 47.45 o -5 14 1 416.70 414.41 45.00 o -4 14 1 439.95 408.08 37.98 o -3 14 1 14.81 3.10 29.55 o -2 14 1 303.29 198.98 30.46 o -1 14 1 794.10 669.39 35.52 o 0 14 1 610.48 506.34 31.54 o 1 14 1 2549.99 2420.73 57.35 o 2 14 1 2134.84 1942.10 55.35 o 3 14 1 7.28 6.74 30.23 o 4 14 1 182.46 214.12 40.46 o 5 14 1 112.18 126.79 39.34 o 6 14 1 356.21 340.23 48.59 o 7 14 1 69.48 170.83 51.78 o -7 15 1 7.73 54.18 41.52 o -6 15 1 5.59 2.26 38.52 o -5 15 1 1.49 15.12 42.76 o -4 15 1 806.73 598.48 41.39 o -3 15 1 2594.91 2438.75 88.12 o -2 15 1 451.73 499.68 37.47 o -1 15 1 849.16 785.01 39.03 o 0 15 1 66.85 69.19 27.05 o 1 15 1 3.46 61.53 27.07 o 2 15 1 2854.98 2685.74 66.71 o 3 15 1 1325.56 1122.72 47.29 o 4 15 1 832.54 812.09 53.68 o 5 15 1 119.60 84.14 47.98 o 6 15 1 21.25 -8.17 58.27 o 7 15 1 9.19 29.10 77.08 o -7 16 1 105.11 99.38 53.14 o -6 16 1 44.25 57.67 40.88 o -5 16 1 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