#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/52/2215243.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_2215243_Fobs loop_ _publ_author_name 'Yu, Ming-Ming' 'Zhang, Yu-Na' 'Wei, Liu-He' _publ_section_title ; Aquabis(2,2'-bipyridine-\k^2^N,N')copper(II) bis(tetrafluoridoborate) ; _journal_coeditor_code PV2015 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2380 _journal_volume 63 _journal_year 2007 _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 103.507 _cell_angle_gamma 90.000 _cell_length_a 9.0961 _cell_length_b 13.5715 _cell_length_c 19.3380 _exptl_crystal_F_000 1140.00 _reflns_d_resolution_high 0.8403 _[local]_cod_data_source_file pv2015Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 60530D in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 294.56 _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 29219.99 27147.23 570.71 o 2 0 0 11520.48 12830.57 200.57 o 3 0 0 13696.86 13178.15 172.48 o 4 0 0 198.41 215.07 20.03 o 5 0 0 65.34 39.10 15.70 o 6 0 0 1545.43 1517.77 53.22 o 7 0 0 2879.65 2884.02 102.55 o 8 0 0 3008.64 3212.15 94.83 o 9 0 0 436.90 417.87 63.46 o 10 0 0 49.31 94.31 54.79 o 1 1 0 2145.66 2439.26 49.64 o 2 1 0 92.85 103.95 12.84 o 3 1 0 12071.01 11948.97 215.17 o 4 1 0 557.70 754.57 24.91 o 5 1 0 48.39 100.23 13.80 o 6 1 0 3715.34 3591.23 62.57 o 7 1 0 1612.69 1739.52 51.26 o 8 1 0 319.97 333.84 32.43 o 9 1 0 0.88 28.99 25.41 o 10 1 0 6.82 -33.22 35.81 o 0 2 0 32467.55 29223.05 624.87 o 1 2 0 30147.35 31090.51 787.45 o 2 2 0 8317.85 8992.10 191.13 o 3 2 0 186.66 223.01 14.55 o 4 2 0 0.69 6.16 7.38 o 5 2 0 145.99 174.68 15.37 o 6 2 0 307.96 337.18 29.32 o 7 2 0 835.81 828.24 35.95 o 8 2 0 976.03 907.20 41.21 o 9 2 0 413.34 457.45 72.20 o 10 2 0 214.52 202.67 36.97 o 1 3 0 2454.76 2756.07 37.14 o 2 3 0 6873.68 6759.05 78.53 o 3 3 0 95.10 79.01 8.93 o 4 3 0 1598.03 1367.28 35.99 o 5 3 0 6934.35 6738.95 104.93 o 6 3 0 1580.82 1727.54 46.00 o 7 3 0 87.84 78.81 22.31 o 8 3 0 20.43 28.35 22.55 o 9 3 0 1.20 -24.50 26.23 o 10 3 0 35.71 20.52 31.19 o 0 4 0 1555.74 1824.51 36.83 o 1 4 0 1233.85 1157.41 32.48 o 2 4 0 1539.61 1441.69 26.21 o 3 4 0 1104.14 1007.22 42.03 o 4 4 0 232.94 218.14 14.29 o 5 4 0 101.82 71.39 12.05 o 6 4 0 351.62 395.00 27.75 o 7 4 0 127.99 113.43 23.05 o 8 4 0 383.62 384.60 38.95 o 9 4 0 556.32 637.23 45.47 o 10 4 0 342.73 305.28 51.44 o 1 5 0 9.18 12.34 5.33 o 2 5 0 950.09 997.06 27.45 o 3 5 0 8048.63 7865.22 124.02 o 4 5 0 1824.11 1704.88 32.99 o 5 5 0 820.56 869.68 30.10 o 6 5 0 3495.68 3659.17 64.22 o 7 5 0 1308.62 1328.05 45.42 o 8 5 0 10.23 26.55 25.09 o 9 5 0 22.89 -16.33 37.67 o 10 5 0 20.65 79.85 43.24 o 0 6 0 13804.65 12849.87 203.67 o 1 6 0 3875.61 3669.68 44.36 o 2 6 0 1686.74 1967.95 51.72 o 3 6 0 644.17 685.27 20.89 o 4 6 0 19.32 1.44 10.77 o 5 6 0 3.43 9.51 12.55 o 6 6 0 1581.73 1534.37 39.39 o 7 6 0 1186.47 1254.65 59.73 o 8 6 0 286.53 397.06 78.34 o 9 6 0 564.64 712.26 98.01 o 1 7 0 977.51 1030.11 21.41 o 2 7 0 415.81 464.28 14.85 o 3 7 0 882.05 730.00 21.54 o 4 7 0 1784.61 1761.39 35.75 o 5 7 0 956.31 921.38 82.73 o 6 7 0 1016.55 923.21 48.23 o 7 7 0 678.87 695.00 63.78 o 8 7 0 173.46 223.87 40.76 o 9 7 0 5.17 -15.70 35.73 o 0 8 0 94.79 78.03 12.49 o 1 8 0 2172.45 2163.56 32.64 o 2 8 0 3443.41 3586.21 56.64 o 3 8 0 29.05 3.92 11.96 o 4 8 0 9.11 -7.47 14.84 o 5 8 0 25.14 21.30 18.06 o 6 8 0 240.44 222.53 28.09 o 7 8 0 381.40 350.04 44.81 o 8 8 0 222.27 207.15 65.73 o 9 8 0 199.68 261.37 49.20 o 1 9 0 82.40 86.96 13.82 o 2 9 0 489.58 509.67 22.67 o 3 9 0 85.73 71.82 14.98 o 4 9 0 711.58 753.32 32.35 o 5 9 0 477.46 560.92 53.57 o 6 9 0 193.82 154.09 25.36 o 7 9 0 157.72 175.18 36.81 o 8 9 0 4.19 3.77 48.72 o 0 10 0 310.07 272.24 29.71 o 1 10 0 366.84 441.20 25.33 o 2 10 0 273.18 239.00 24.91 o 3 10 0 267.55 266.19 21.84 o 4 10 0 82.40 77.85 18.53 o 5 10 0 11.21 -13.93 20.52 o 6 10 0 0.37 -27.01 28.07 o 7 10 0 108.94 122.96 38.86 o 8 10 0 40.26 -1.30 42.09 o 1 11 0 49.97 69.05 17.74 o 2 11 0 281.40 291.86 23.59 o 3 11 0 396.84 473.17 45.96 o 4 11 0 288.20 317.62 37.58 o 5 11 0 74.38 41.49 22.07 o 6 11 0 151.65 207.97 61.10 o 7 11 0 74.67 53.05 49.37 o 0 12 0 705.59 741.05 44.53 o 1 12 0 458.19 453.13 29.82 o 2 12 0 156.95 158.55 21.34 o 3 12 0 116.83 100.09 20.74 o 4 12 0 10.39 25.51 20.15 o 5 12 0 35.58 25.27 22.32 o 6 12 0 137.15 131.53 31.65 o 7 12 0 97.36 77.43 34.14 o 1 13 0 17.88 -3.14 19.10 o 2 13 0 207.03 183.74 25.40 o 3 13 0 19.14 12.01 28.34 o 4 13 0 27.47 -7.70 25.00 o 5 13 0 35.90 15.70 26.71 o 6 13 0 155.09 219.16 67.40 o 0 14 0 167.02 114.32 49.88 o 1 14 0 87.40 83.16 49.26 o 2 14 0 0.93 8.64 31.76 o 3 14 0 33.74 27.37 30.89 o 4 14 0 9.69 -8.80 34.08 o 5 14 0 2.23 -3.31 33.51 o 1 15 0 13.19 -3.61 32.93 o 2 15 0 93.92 120.25 39.43 o 3 15 0 0.27 10.01 33.97 o 0 16 0 3.05 25.41 52.44 o 1 16 0 3.14 -4.36 36.97 o -10 1 1 23.88 55.85 36.19 o -9 1 1 4.98 -36.11 28.85 o -8 1 1 0.43 8.72 21.26 o -7 1 1 4.13 -10.70 17.51 o -6 1 1 24.51 9.48 14.97 o -5 1 1 1176.26 1147.24 33.76 o -4 1 1 234.71 195.49 15.81 o -3 1 1 5328.96 5005.68 79.50 o -2 1 1 2275.78 2735.96 42.29 o -1 1 1 1643.26 2001.72 35.82 o 0 1 1 448.08 494.64 16.73 o 1 1 1 1579.33 1911.27 86.42 o 2 1 1 22.76 4.42 8.87 o 3 1 1 76.41 83.15 8.64 o 4 1 1 170.18 200.99 13.97 o 5 1 1 1778.82 1818.21 38.30 o 6 1 1 382.29 361.91 28.94 o 7 1 1 97.85 120.89 20.16 o 8 1 1 2.36 0.16 21.65 o 9 1 1 1.22 28.60 26.06 o 10 1 1 3.61 -51.01 34.01 o -10 2 1 7.88 -1.16 35.93 o -9 2 1 24.20 27.15 27.09 o -8 2 1 68.08 74.43 24.52 o -7 2 1 809.39 781.36 34.85 o -6 2 1 1078.86 1160.96 38.31 o -5 2 1 6.77 -0.13 11.80 o -4 2 1 8.67 8.71 7.12 o -3 2 1 328.11 309.37 11.91 o -2 2 1 0.03 1.48 4.41 o -1 2 1 58.34 73.58 5.59 o 0 2 1 15.03 20.37 3.36 o 1 2 1 947.19 1194.83 31.97 o 2 2 1 1054.03 1014.21 22.13 o 3 2 1 3355.87 3442.07 56.77 o 4 2 1 1054.80 1276.99 25.28 o 5 2 1 400.39 369.02 15.85 o 6 2 1 27.74 43.67 14.52 o 7 2 1 10.18 29.29 19.71 o 8 2 1 4.30 -10.18 23.82 o 9 2 1 85.12 81.24 28.00 o 10 2 1 69.88 34.80 33.13 o -10 3 1 0.85 -35.33 31.33 o -9 3 1 87.23 33.87 35.94 o -8 3 1 55.29 30.67 22.66 o -7 3 1 40.48 30.73 19.17 o -6 3 1 145.15 122.43 18.83 o -5 3 1 386.04 340.28 29.68 o -4 3 1 3.03 -4.67 7.46 o -3 3 1 1715.56 1749.83 29.31 o -2 3 1 529.45 539.93 23.56 o -1 3 1 14153.88 15111.76 262.68 o 0 3 1 29.56 7.79 3.37 o 1 3 1 1338.25 1388.49 24.26 o 2 3 1 122.13 86.42 7.23 o 3 3 1 560.22 568.92 32.33 o 4 3 1 2108.67 2105.48 35.76 o 5 3 1 1641.22 1724.07 40.11 o 6 3 1 333.11 273.19 23.94 o 7 3 1 0.85 -27.69 18.46 o 8 3 1 214.14 186.72 29.66 o 9 3 1 82.40 51.16 28.21 o 10 3 1 0.11 -19.31 31.91 o -10 4 1 0.32 -27.57 30.25 o -9 4 1 1.82 0.37 24.86 o -8 4 1 20.90 27.65 23.43 o -7 4 1 13.55 10.20 19.43 o -6 4 1 604.03 565.76 32.56 o -5 4 1 1316.96 1207.59 29.19 o -4 4 1 85.32 35.33 11.83 o -3 4 1 185.32 168.82 11.66 o -2 4 1 69.21 71.56 7.20 o -1 4 1 721.34 727.17 13.76 o 0 4 1 843.06 809.43 16.19 o 1 4 1 7359.36 7883.77 105.11 o 2 4 1 12.85 -3.32 5.22 o 3 4 1 3665.71 4229.78 64.24 o 4 4 1 926.76 997.16 23.86 o 5 4 1 258.27 222.55 17.50 o 6 4 1 16.78 26.47 16.81 o 7 4 1 0.27 9.22 19.20 o 8 4 1 29.26 9.54 23.83 o 9 4 1 43.55 0.16 27.58 o 10 4 1 0.37 -4.91 40.90 o -10 5 1 28.90 3.42 40.65 o -9 5 1 4.77 -6.73 32.77 o -8 5 1 26.54 -4.72 23.59 o -7 5 1 178.20 140.85 24.57 o -6 5 1 176.07 202.02 40.67 o -5 5 1 14.70 23.65 11.65 o -4 5 1 1315.13 1458.14 33.72 o -3 5 1 3670.55 3720.40 52.53 o -2 5 1 133.44 123.61 9.58 o -1 5 1 164.19 127.52 8.09 o 0 5 1 404.22 427.12 11.42 o 1 5 1 850.82 891.04 23.46 o 2 5 1 48.19 27.50 10.88 o 3 5 1 26.15 3.99 8.39 o 4 5 1 327.70 355.73 17.16 o 5 5 1 511.30 479.37 20.28 o 6 5 1 1.90 19.18 17.76 o 7 5 1 35.97 12.59 18.06 o 8 5 1 643.18 780.20 57.46 o 9 5 1 29.37 17.22 38.13 o -9 6 1 4.19 36.97 38.17 o -8 6 1 254.93 184.21 73.72 o -7 6 1 369.16 382.76 32.00 o -6 6 1 131.41 133.06 17.65 o -5 6 1 358.17 396.59 35.85 o -4 6 1 204.45 181.42 22.35 o -3 6 1 702.73 615.94 18.85 o -2 6 1 40.13 31.80 7.60 o -1 6 1 1898.77 1787.73 26.73 o 0 6 1 3373.69 3410.34 41.61 o 1 6 1 145.92 165.84 18.23 o 2 6 1 613.98 576.40 21.42 o 3 6 1 2235.60 2258.06 38.17 o 4 6 1 524.12 498.92 19.01 o 5 6 1 343.04 373.46 25.54 o 6 6 1 86.11 86.68 26.13 o 7 6 1 157.42 174.60 27.97 o 8 6 1 246.03 218.63 38.92 o 9 6 1 18.98 19.04 38.72 o -9 7 1 17.35 18.70 37.30 o -8 7 1 9.46 -8.09 31.09 o -7 7 1 47.00 52.92 27.96 o -6 7 1 14.18 33.03 19.38 o -5 7 1 142.60 129.80 25.64 o -4 7 1 1507.92 1525.86 33.41 o -3 7 1 3417.17 3740.06 60.66 o -2 7 1 3867.20 4184.39 52.50 o -1 7 1 3239.84 3053.41 49.14 o 0 7 1 2372.50 2294.96 32.33 o 1 7 1 85.64 108.22 20.61 o 2 7 1 54.93 52.84 8.53 o 3 7 1 153.99 134.38 17.56 o 4 7 1 208.01 189.16 19.95 o 5 7 1 18.91 14.26 17.07 o 6 7 1 480.67 612.74 43.18 o 7 7 1 636.06 669.50 42.83 o 8 7 1 258.54 242.91 41.37 o 9 7 1 11.41 -39.79 38.25 o -9 8 1 0.65 1.78 38.15 o -8 8 1 337.42 389.78 48.55 o -7 8 1 848.23 742.92 47.32 o -6 8 1 341.74 305.35 28.53 o -5 8 1 588.55 625.52 30.52 o -4 8 1 492.11 492.50 34.47 o -3 8 1 32.92 10.81 11.88 o -2 8 1 768.76 803.37 20.14 o -1 8 1 300.94 328.82 18.42 o 0 8 1 2470.87 2577.60 41.60 o 1 8 1 2333.63 2402.26 46.98 o 2 8 1 29.88 6.49 11.09 o 3 8 1 670.91 622.00 30.92 o 4 8 1 707.95 672.92 29.91 o 5 8 1 21.76 4.07 17.30 o 6 8 1 36.15 46.98 27.72 o 7 8 1 6.90 1.33 23.71 o 8 8 1 45.94 70.49 36.67 o 9 8 1 103.92 155.24 45.07 o -8 9 1 29.21 -3.02 34.43 o -7 9 1 0.96 -29.42 28.57 o -6 9 1 2.26 8.00 21.65 o -5 9 1 398.04 437.68 42.37 o -4 9 1 456.02 536.10 41.45 o -3 9 1 652.52 730.94 30.25 o -2 9 1 2583.63 2607.01 47.03 o -1 9 1 2181.04 2210.22 42.75 o 0 9 1 1902.38 2005.95 38.61 o 1 9 1 799.31 782.77 22.30 o 2 9 1 86.18 83.08 13.34 o 3 9 1 144.78 135.01 15.42 o 4 9 1 3.78 -1.45 16.77 o 5 9 1 166.67 177.79 19.55 o 6 9 1 531.18 538.84 53.59 o 7 9 1 234.36 362.74 52.52 o 8 9 1 148.85 113.51 39.39 o -8 10 1 50.01 48.17 41.11 o -7 10 1 310.98 261.60 42.13 o -6 10 1 413.42 462.70 35.45 o -5 10 1 329.71 398.45 44.71 o -4 10 1 5.86 17.36 16.13 o -3 10 1 88.33 96.05 17.50 o -2 10 1 66.69 55.07 24.87 o -1 10 1 163.38 159.11 22.08 o 0 10 1 530.18 493.08 32.75 o 1 10 1 756.69 788.97 28.03 o 2 10 1 1038.24 1066.03 28.12 o 3 10 1 78.56 57.71 15.49 o 4 10 1 109.86 94.32 16.20 o 5 10 1 6.54 13.99 16.95 o 6 10 1 5.17 -19.15 30.08 o 7 10 1 0.98 -32.10 51.74 o 8 10 1 20.62 -26.36 40.11 o -7 11 1 18.46 23.06 62.07 o -6 11 1 40.81 39.33 23.94 o -5 11 1 9.72 7.67 20.08 o -4 11 1 74.31 54.78 18.93 o -3 11 1 216.42 199.56 26.51 o -2 11 1 805.43 954.97 38.25 o -1 11 1 1736.70 1701.51 49.11 o 0 11 1 20.93 10.82 15.76 o 1 11 1 40.33 8.49 15.72 o 2 11 1 79.20 57.42 17.53 o 3 11 1 363.38 326.33 25.20 o 4 11 1 41.03 33.56 15.96 o 5 11 1 152.80 184.81 27.78 o 6 11 1 404.71 502.94 156.07 o 7 11 1 132.12 103.01 41.10 o -7 12 1 114.29 98.83 44.28 o -6 12 1 195.81 236.29 35.66 o -5 12 1 155.57 171.53 30.82 o -4 12 1 71.61 77.93 25.39 o -3 12 1 22.22 0.96 21.24 o -2 12 1 0.31 7.67 17.31 o -1 12 1 0.90 22.12 18.18 o 0 12 1 563.33 654.07 31.55 o 1 12 1 1276.27 1321.54 50.18 o 2 12 1 613.33 602.48 58.25 o 3 12 1 5.27 4.92 19.04 o 4 12 1 64.03 98.57 22.15 o 5 12 1 205.27 200.46 33.81 o 6 12 1 7.31 -8.26 34.64 o -6 13 1 56.89 98.68 43.97 o -5 13 1 134.26 150.63 47.29 o -4 13 1 10.77 25.29 24.42 o -3 13 1 27.95 85.73 26.16 o -2 13 1 487.39 527.20 38.97 o -1 13 1 205.68 336.34 32.97 o 0 13 1 73.99 49.73 24.19 o 1 13 1 115.29 98.98 25.51 o 2 13 1 86.03 109.16 26.99 o 3 13 1 213.75 268.26 42.84 o 4 13 1 61.56 55.66 26.12 o 5 13 1 157.75 139.54 29.63 o 6 13 1 253.05 247.42 72.23 o -5 14 1 99.86 100.46 36.25 o -4 14 1 80.83 133.10 51.77 o -3 14 1 122.15 69.20 32.86 o -2 14 1 1.97 3.84 28.67 o -1 14 1 190.62 163.97 36.39 o 0 14 1 100.49 162.69 34.60 o 1 14 1 426.65 486.61 40.97 o 2 14 1 527.14 658.58 63.76 o 3 14 1 240.30 373.52 60.79 o 4 14 1 309.77 354.37 48.62 o 5 14 1 51.67 59.79 31.14 o -3 15 1 1.48 -10.30 34.01 o -2 15 1 1.85 25.95 34.54 o -1 15 1 93.67 104.60 43.24 o 0 15 1 124.75 32.75 35.66 o 1 15 1 34.15 57.61 34.37 o 2 15 1 22.20 44.45 39.77 o 3 15 1 28.10 20.23 39.59 o -1 16 1 15.85 43.12 38.94 o 0 16 1 89.98 53.57 39.94 o 1 16 1 69.34 62.92 39.93 o -10 0 2 6.17 -23.28 47.79 o -9 0 2 89.65 33.47 45.17 o -8 0 2 843.26 924.38 72.11 o -7 0 2 2119.84 2220.67 96.57 o -6 0 2 17.67 50.54 25.52 o -5 0 2 3613.92 3555.16 102.93 o -4 0 2 45327.17 46294.86 701.78 o -3 0 2 2781.94 2717.65 79.87 o -2 0 2 3912.42 3980.62 99.60 o -1 0 2 1776.85 1702.37 47.00 o 0 0 2 33.31 32.76 7.06 o 1 0 2 6.88 19.14 7.50 o 2 0 2 15654.16 15493.74 241.78 o 3 0 2 5018.17 5131.91 134.01 o 4 0 2 4741.94 4770.87 96.02 o 5 0 2 3352.35 2947.33 73.89 o 6 0 2 2712.03 2671.31 78.64 o 7 0 2 729.20 724.17 59.57 o 8 0 2 5.55 -6.57 30.53 o 9 0 2 2.52 -41.90 31.65 o 10 0 2 26.09 40.97 57.42 o -10 1 2 510.85 568.87 54.02 o -9 1 2 1013.09 952.24 54.66 o -8 1 2 2555.36 2590.33 80.08 o -7 1 2 1294.60 1274.94 42.52 o -6 1 2 225.69 210.76 21.50 o -5 1 2 59.72 58.83 14.42 o -4 1 2 4230.31 4242.40 69.78 o -3 1 2 2464.55 2447.93 43.20 o -2 1 2 11791.36 12117.79 158.01 o -1 1 2 23037.30 24056.06 1569.34 o 0 1 2 10395.93 10891.61 235.47 o 1 1 2 9788.26 9203.01 118.29 o 2 1 2 4047.86 3864.05 50.50 o 3 1 2 704.05 670.99 18.12 o 4 1 2 64.19 57.75 10.38 o 5 1 2 25.48 -3.57 10.40 o 6 1 2 997.34 990.92 31.19 o 7 1 2 2277.37 2347.77 52.68 o 8 1 2 948.64 954.73 37.17 o 9 1 2 170.01 178.41 32.39 o 10 1 2 49.53 30.01 32.66 o -10 2 2 0.07 -23.35 36.89 o -9 2 2 14.47 2.07 24.49 o -8 2 2 547.56 484.79 36.40 o -7 2 2 1844.98 1952.40 65.17 o -6 2 2 5380.49 5608.57 154.47 o -5 2 2 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