#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2204011.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_2204011_Fobs loop_ _publ_author_name 'Rodrigues, B. L.' _publ_section_title ; Acetatobis(1,10-phenanthroline)zinc(II) tetrafluoroborate ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1166 _journal_page_last m1168 _journal_volume 60 _journal_year 2004 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 95.803 _cell_angle_gamma 90.000 _cell_length_a 8.2289 _cell_length_b 19.2134 _cell_length_c 15.6534 _exptl_crystal_F_000 1160.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file cv6341Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' import in P 21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 267.39 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 2 0 0 2560.85 2348.94 76.10 o 4 0 0 3.27 0.00 25.37 o 6 0 0 2522.83 2785.24 187.71 o 8 0 0 808.03 1248.03 152.20 o 2 1 0 7374.56 7441.33 141.67 o 3 1 0 47.65 50.73 12.18 o 4 1 0 5944.57 6491.88 141.39 o 5 1 0 184.01 185.21 28.70 o 6 1 0 786.14 819.21 66.29 o 7 1 0 366.18 402.02 60.67 o 8 1 0 59.88 46.57 49.84 o 9 1 0 22.57 185.18 93.27 o 1 2 0 5209.24 5223.61 82.28 o 2 2 0 33600.65 32829.77 565.00 o 3 2 0 3208.11 2887.38 69.88 o 4 2 0 28.38 22.65 12.68 o 5 2 0 799.24 798.23 44.73 o 6 2 0 106.93 50.20 33.94 o 7 2 0 197.74 162.35 49.84 o 8 2 0 160.56 255.09 60.99 o 9 2 0 124.03 55.53 66.29 o 1 3 0 19937.52 20016.60 288.77 o 2 3 0 13578.41 14016.95 228.25 o 3 3 0 8188.70 8480.02 165.02 o 4 3 0 15.84 10.15 19.49 o 5 3 0 4031.80 4344.15 98.47 o 6 3 0 322.22 369.60 56.06 o 7 3 0 1047.06 938.58 84.10 o 8 3 0 1.76 2.17 60.88 o 9 3 0 191.45 199.28 87.76 o 0 4 0 1127.30 1179.59 32.29 o 1 4 0 184.12 192.79 10.76 o 2 4 0 5670.67 5612.41 102.37 o 3 4 0 139.26 164.78 19.49 o 4 4 0 5.44 19.37 19.49 o 5 4 0 14.09 24.35 15.22 o 6 4 0 955.53 1045.32 75.33 o 7 4 0 1.45 0.00 43.05 o 8 4 0 23.36 7.68 62.88 o 9 4 0 9.11 38.05 68.16 o 1 5 0 394.83 411.94 15.85 o 2 5 0 5086.40 5220.47 93.27 o 3 5 0 1611.99 1655.74 43.88 o 4 5 0 15705.78 16159.17 273.04 o 5 5 0 1.06 28.27 55.81 o 6 5 0 498.99 462.40 35.81 o 7 5 0 239.46 281.43 54.83 o 8 5 0 26.17 104.64 119.22 o 9 5 0 25.51 33.61 54.43 o 0 6 0 22340.10 21592.05 447.35 o 1 6 0 1129.29 1050.27 28.70 o 2 6 0 1339.23 1258.36 32.29 o 3 6 0 3405.20 3763.76 82.57 o 4 6 0 1075.82 960.45 37.54 o 5 6 0 1343.61 1256.70 61.92 o 6 6 0 236.33 240.14 29.09 o 7 6 0 4.37 7.10 35.51 o 8 6 0 543.21 762.53 69.83 o 9 6 0 5.79 0.00 55.63 o 1 7 0 116.32 103.07 25.37 o 2 7 0 1970.88 1796.65 43.05 o 3 7 0 100.09 138.07 19.49 o 4 7 0 190.23 149.98 21.51 o 5 7 0 0.49 15.85 26.10 o 6 7 0 720.59 806.03 59.92 o 7 7 0 29.11 59.91 34.57 o 8 7 0 5.31 59.61 41.28 o 9 7 0 129.50 45.35 57.18 o 0 8 0 1739.86 1728.76 101.47 o 1 8 0 1135.54 1234.08 30.33 o 2 8 0 1657.14 1724.36 58.34 o 3 8 0 3140.44 3380.53 83.71 o 4 8 0 91.64 70.13 23.42 o 5 8 0 2378.87 2444.12 91.97 o 6 8 0 5.23 33.23 32.98 o 7 8 0 96.32 76.10 60.88 o 8 8 0 388.70 362.62 61.97 o 9 8 0 45.90 128.44 71.91 o 1 9 0 18.19 15.22 14.35 o 2 9 0 1970.10 2011.75 48.33 o 3 9 0 57.78 54.47 30.44 o 4 9 0 97.09 82.19 25.33 o 5 9 0 126.12 100.57 26.72 o 6 9 0 1002.45 933.16 60.67 o 7 9 0 512.09 725.17 71.03 o 8 9 0 26.22 79.60 47.62 o 0 10 0 1768.09 2163.21 82.57 o 1 10 0 128.68 145.70 17.94 o 2 10 0 420.66 343.47 26.73 o 3 10 0 4028.72 4214.18 102.19 o 4 10 0 7.09 0.00 22.17 o 5 10 0 272.37 337.90 88.78 o 6 10 0 257.72 237.63 68.49 o 7 10 0 110.71 143.44 52.86 o 8 10 0 4.85 11.41 56.06 o 1 11 0 11.45 0.00 25.37 o 2 11 0 2795.41 3126.86 77.07 o 3 11 0 39.49 42.54 23.11 o 4 11 0 1790.84 1730.46 76.82 o 5 11 0 92.27 121.99 37.54 o 6 11 0 458.04 405.75 50.34 o 7 11 0 355.80 372.90 52.86 o 8 11 0 2.35 0.00 63.42 o 0 12 0 47.92 95.36 29.09 o 1 12 0 16.83 24.44 19.49 o 2 12 0 2655.10 2717.96 83.79 o 3 12 0 20.87 20.29 25.11 o 4 12 0 45.92 0.00 32.82 o 5 12 0 62.00 41.09 31.27 o 6 12 0 348.92 357.66 51.47 o 7 12 0 11.30 0.00 39.80 o 8 12 0 17.30 135.08 52.20 o 1 13 0 102.70 48.70 81.17 o 2 13 0 2241.03 2296.52 83.79 o 3 13 0 261.15 153.07 48.20 o 4 13 0 694.82 716.79 58.34 o 5 13 0 7.52 0.00 36.53 o 6 13 0 65.30 54.12 36.30 o 7 13 0 168.24 128.31 53.47 o 8 13 0 7.51 18.76 77.07 o 0 14 0 922.60 953.78 106.54 o 1 14 0 165.18 132.29 96.39 o 2 14 0 46.22 0.00 104.00 o 3 14 0 1766.46 2118.37 119.22 o 4 14 0 2.76 12.94 32.98 o 5 14 0 60.68 58.06 38.05 o 6 14 0 0.41 0.00 104.00 o 7 14 0 7.61 0.00 43.73 o 1 15 0 2094.12 2213.47 94.75 o 2 15 0 164.75 167.78 35.51 o 3 15 0 26.02 76.52 41.28 o 4 15 0 0.47 8.12 33.77 o 5 15 0 149.79 172.98 55.81 o 6 15 0 5.95 0.00 39.80 o 7 15 0 271.30 208.38 144.59 o 0 16 0 1107.90 1461.11 147.13 o 1 16 0 51.88 50.73 45.66 o 2 16 0 197.67 135.40 51.92 o 3 16 0 307.65 300.72 48.30 o 4 16 0 403.28 328.92 48.30 o 5 16 0 159.47 211.03 47.62 o 6 16 0 18.23 0.00 55.81 o 1 17 0 283.32 248.59 71.03 o 2 17 0 292.61 286.37 60.99 o 3 17 0 89.92 204.27 104.00 o 4 17 0 224.38 366.67 57.42 o 5 17 0 1.74 29.90 46.85 o 6 17 0 144.64 156.38 56.08 o 0 18 0 832.80 760.99 116.69 o 1 18 0 1.48 25.37 50.73 o 2 18 0 323.17 278.02 114.15 o 3 18 0 1.62 20.46 55.52 o 4 18 0 12.34 0.00 47.54 o 5 18 0 26.58 51.08 44.89 o 1 19 0 1.49 0.00 60.88 o 2 19 0 3.53 13.09 53.47 o 3 19 0 3.46 61.48 60.67 o 4 19 0 250.43 287.89 59.10 o 5 19 0 42.85 59.57 48.90 o 0 20 0 195.51 111.61 91.32 o 1 20 0 293.82 446.45 86.25 o 2 20 0 24.73 45.66 55.81 o 3 20 0 162.92 294.06 91.42 o 4 20 0 0.41 0.00 72.98 o 1 21 0 4.66 0.00 65.95 o 2 21 0 31.42 10.15 65.95 o 3 21 0 93.76 23.53 142.05 o 0 22 0 4.81 0.00 131.91 o 1 22 0 30.72 0.00 71.03 o 2 22 0 60.22 5.07 71.03 o -9 0 1 32.73 0.00 86.25 o -7 0 1 5.27 86.25 60.88 o -5 0 1 244.39 136.98 40.59 o -3 0 1 247.60 202.93 25.37 o -1 0 1 11005.34 10085.71 253.66 o 1 0 1 1038.93 1009.59 25.37 o 3 0 1 2364.90 2577.23 65.95 o 5 0 1 6824.52 7046.81 238.44 o 7 0 1 52.23 91.32 65.95 o 9 0 1 75.21 111.61 91.32 o -9 1 1 176.06 151.93 67.88 o -8 1 1 11.30 54.85 65.71 o -7 1 1 1514.59 1708.48 175.03 o -6 1 1 6.58 6.94 33.94 o -5 1 1 2702.85 2580.09 93.86 o -4 1 1 3876.98 3865.88 96.86 o -3 1 1 2396.97 2694.68 49.74 o -2 1 1 583.86 596.90 20.29 o -1 1 1 26037.02 23784.24 401.74 o 1 1 1 19328.21 18711.03 283.98 o 2 1 1 24120.50 24341.96 380.31 o 3 1 1 2204.71 2221.61 59.11 o 4 1 1 2063.47 2089.37 53.47 o 5 1 1 203.15 170.90 28.70 o 6 1 1 1028.89 980.10 68.16 o 7 1 1 8.30 14.61 44.73 o 8 1 1 19.74 2.54 53.81 o 9 1 1 205.06 84.75 91.42 o -9 2 1 15.73 0.00 68.49 o -8 2 1 535.09 692.04 80.66 o -7 2 1 8.97 22.74 63.42 o -6 2 1 1692.66 1714.30 187.71 o -5 2 1 235.23 235.14 28.70 o -4 2 1 3565.27 3766.53 81.53 o -3 2 1 6891.03 6556.47 138.08 o -2 2 1 33221.76 32903.54 556.04 o -1 2 1 8735.40 8755.63 149.66 o 1 2 1 282.77 342.62 10.76 o 2 2 1 2005.34 1750.42 46.64 o 3 2 1 179.10 151.79 22.83 o 4 2 1 852.00 797.71 26.72 o 5 2 1 35.32 28.59 9.90 o 6 2 1 396.18 405.58 51.92 o 7 2 1 114.74 159.08 49.84 o 8 2 1 201.89 228.76 64.57 o 9 2 1 37.79 0.00 62.09 o -9 3 1 7.96 64.68 139.52 o -8 3 1 61.77 0.00 53.45 o -7 3 1 5.00 26.31 48.33 o -6 3 1 152.92 100.25 53.27 o -5 3 1 215.30 190.41 27.90 o -4 3 1 304.00 246.29 25.11 o -3 3 1 326.51 379.79 23.11 o -2 3 1 1903.16 1912.60 41.28 o -1 3 1 15591.40 15279.75 217.01 o 0 3 1 6897.17 6813.11 105.78 o 1 3 1 5041.22 4926.18 78.92 o 2 3 1 10400.10 10139.68 182.64 o 3 3 1 2303.94 2217.77 57.40 o 4 3 1 4808.41 4882.74 101.07 o 5 3 1 1044.09 1077.58 38.41 o 6 3 1 753.34 763.70 91.32 o 7 3 1 43.55 32.27 44.73 o 8 3 1 54.20 44.84 62.88 o 9 3 1 5.26 89.87 116.69 o -9 4 1 9.51 24.40 71.32 o -8 4 1 437.99 420.38 104.00 o -7 4 1 8.23 0.00 43.05 o -6 4 1 1605.73 1662.80 131.91 o -5 4 1 376.37 502.54 58.34 o -4 4 1 566.69 486.18 33.94 o -3 4 1 1606.51 1580.79 38.97 o -2 4 1 4701.13 4840.00 90.00 o -1 4 1 4388.16 4442.58 75.33 o 0 4 1 11399.55 11071.60 163.20 o 1 4 1 10913.98 11150.50 177.55 o 2 4 1 21546.96 21973.01 355.92 o 3 4 1 7855.66 8082.43 140.16 o 4 4 1 3409.04 3632.91 126.83 o 5 4 1 1012.56 973.39 43.88 o 6 4 1 90.85 81.17 39.46 o 7 4 1 144.71 133.70 58.19 o 8 4 1 468.67 388.66 77.95 o 9 4 1 9.09 0.00 93.86 o -9 5 1 57.08 29.72 44.35 o -8 5 1 37.68 58.34 67.03 o -7 5 1 678.97 794.10 77.07 o -5 5 1 455.72 497.68 37.54 o -4 5 1 439.82 402.72 28.03 o -3 5 1 2.95 5.07 13.05 o -2 5 1 647.27 672.68 21.52 o -1 5 1 1332.34 1357.15 28.70 o 0 5 1 123.59 97.55 27.90 o 1 5 1 4011.90 3750.14 69.88 o 2 5 1 278.44 248.72 30.44 o 3 5 1 990.93 891.75 43.12 o 4 5 1 63.80 69.07 25.37 o 5 5 1 27.37 27.40 16.88 o 6 5 1 132.26 84.29 23.11 o 7 5 1 397.87 435.03 65.95 o 8 5 1 6.89 0.00 81.17 o 9 5 1 135.92 201.34 56.78 o -9 6 1 147.95 164.04 63.53 o -8 6 1 1.06 1.42 58.34 o -7 6 1 37.69 25.37 16.88 o -6 6 1 0.65 35.51 71.03 o -5 6 1 451.23 466.74 40.35 o -4 6 1 497.60 478.67 29.09 o -3 6 1 4375.56 4490.65 94.61 o -2 6 1 8.26 0.00 10.76 o -1 6 1 1988.28 1983.67 39.46 o 0 6 1 485.27 446.97 17.94 o 1 6 1 150.69 179.10 20.29 o 2 6 1 15.60 29.10 22.83 o 3 6 1 1578.86 1415.38 63.42 o 4 6 1 3201.92 3443.95 86.53 o 5 6 1 2430.51 2519.97 86.04 o 6 6 1 12.57 19.12 27.90 o 7 6 1 314.61 384.91 46.85 o 8 6 1 8.56 0.00 35.24 o 9 6 1 5.48 13.66 55.63 o -9 7 1 169.73 150.46 86.25 o -8 7 1 3.00 0.00 55.81 o -7 7 1 390.78 387.46 53.27 o -6 7 1 160.67 115.77 31.27 o -5 7 1 694.49 620.10 68.49 o -4 7 1 1985.87 2200.26 61.92 o -3 7 1 1461.02 1622.74 45.99 o -2 7 1 1765.31 1879.74 43.05 o -1 7 1 58.74 48.96 10.76 o 0 7 1 1678.69 1650.82 32.82 o 1 7 1 2358.51 2355.33 55.81 o 2 7 1 169.11 162.90 50.73 o 3 7 1 7294.72 7504.15 279.03 o 4 7 1 3721.91 3589.67 91.32 o 5 7 1 556.83 547.62 42.21 o 6 7 1 2588.95 2634.36 185.18 o 7 7 1 210.62 176.76 40.35 o 8 7 1 64.03 19.51 43.02 o 9 7 1 52.62 72.72 55.30 o -9 8 1 55.84 61.34 52.86 o -8 8 1 1.97 0.00 42.60 o -7 8 1 205.38 187.20 39.15 o -6 8 1 465.18 496.17 45.99 o -5 8 1 23.24 23.46 26.10 o -4 8 1 1107.51 980.19 42.21 o -3 8 1 2094.99 2238.47 53.81 o -2 8 1 27.44 78.93 35.51 o -1 8 1 381.12 373.32 17.94 o 0 8 1 2772.39 2663.48 51.19 o 1 8 1 1932.59 2189.98 49.74 o 2 8 1 1667.70 1504.00 76.10 o 3 8 1 447.13 381.49 26.73 o 4 8 1 379.32 422.32 48.20 o 5 8 1 159.72 113.30 31.69 o 6 8 1 50.90 22.55 43.12 o 7 8 1 387.83 430.33 71.03 o 8 8 1 185.76 257.31 59.10 o 9 8 1 0.87 22.61 53.97 o -8 9 1 334.88 479.69 63.74 o -7 9 1 122.09 104.00 39.15 o -6 9 1 421.88 358.91 43.73 o -5 9 1 24.49 6.52 22.17 o -4 9 1 1234.88 1276.54 59.10 o -3 9 1 2.13 38.05 17.76 o -2 9 1 6612.18 6884.09 116.22 o -1 9 1 17.65 30.44 25.37 o 0 9 1 244.27 239.57 20.29 o 1 9 1 338.36 389.52 20.64 o 2 9 1 24.29 55.81 17.94 o 3 9 1 23.40 25.93 15.85 o 4 9 1 3418.22 3803.15 210.54 o 5 9 1 93.08 116.40 32.82 o 6 9 1 2820.74 2894.41 119.04 o 7 9 1 190.36 106.74 43.88 o 8 9 1 120.93 14.71 136.98 o -8 10 1 160.67 224.53 59.10 o -7 10 1 103.50 118.27 46.19 o -6 10 1 291.36 343.38 39.80 o -5 10 1 246.47 330.31 76.10 o -4 10 1 809.18 865.68 88.78 o -3 10 1 1298.76 1368.11 46.22 o -2 10 1 64.50 100.30 27.90 o -1 10 1 62.25 15.22 20.29 o 0 10 1 531.82 394.28 27.90 o 1 10 1 714.36 676.96 26.73 o 2 10 1 7129.80 7406.45 147.13 o 3 10 1 716.48 712.81 35.34 o 4 10 1 79.38 32.47 25.33 o 5 10 1 231.52 196.29 63.42 o 6 10 1 8.78 2.03 33.77 o 7 10 1 5.92 57.84 43.88 o 8 10 1 14.85 34.50 50.65 o -8 11 1 264.93 181.74 53.45 o -7 11 1 168.58 227.91 51.47 o -6 11 1 4.65 28.75 40.84 o -5 11 1 157.12 176.96 38.05 o -4 11 1 261.99 231.93 35.51 o -3 11 1 97.65 38.05 22.83 o -2 11 1 223.87 185.21 21.52 o -1 11 1 47.79 100.99 19.49 o 0 11 1 33.17 10.15 16.88 o 1 11 1 1475.66 1451.28 45.66 o 2 11 1 1131.27 1141.39 41.14 o 3 11 1 1558.77 1653.24 91.32 o 4 11 1 150.50 129.74 29.96 o 5 11 1 61.62 6.00 32.18 o 6 11 1 702.26 703.05 89.47 o 7 11 1 385.78 390.02 62.54 o 8 11 1 25.40 0.00 60.99 o -8 12 1 1.92 0.00 119.22 o -7 12 1 111.37 116.35 91.32 o -6 12 1 6.85 21.98 31.76 o -5 12 1 683.17 775.79 96.39 o -4 12 1 64.51 52.42 27.23 o -3 12 1 3261.88 3513.44 124.30 o -2 12 1 302.04 267.64 28.03 o -1 12 1 1837.74 1884.66 88.78 o 0 12 1 0.97 21.98 20.64 o 1 12 1 57.32 22.83 21.52 o 2 12 1 199.17 192.33 28.03 o 3 12 1 1118.48 1147.00 55.52 o 4 12 1 411.44 259.19 63.42 o 5 12 1 27.70 22.47 36.53 o 6 12 1 6.27 0.00 35.51 o 7 12 1 220.85 111.96 124.30 o 8 12 1 172.42 18.01 68.49 o -8 13 1 6.69 17.89 93.86 o -7 13 1 335.78 390.80 59.92 o -6 13 1 89.33 48.78 40.35 o -5 13 1 175.14 230.66 38.05 o -4 13 1 858.77 879.27 53.45 o -3 13 1 501.16 488.69 37.54 o -2 13 1 1887.36 1820.56 71.48 o -1 13 1 2024.67 2114.16 87.28 o 0 13 1 597.54 672.24 139.52 o 1 13 1 613.61 650.06 65.95 o 2 13 1 38.66 17.76 28.70 o 3 13 1 758.65 754.83 56.06 o 4 13 1 216.59 236.28 39.15 o 5 13 1 16.89 56.25 35.81 o 6 13 1 4.73 24.76 43.88 o 7 13 1 52.50 59.31 49.74 o -7 14 1 2.14 29.26 52.39 o -6 14 1 529.51 592.96 91.32 o -5 14 1 60.47 137.99 106.54 o -4 14 1 65.42 68.04 30.33 o -3 14 1 500.50 519.31 44.73 o -2 14 1 99.73 39.52 32.82 o -1 14 1 336.54 296.21 43.88 o 0 14 1 1315.87 1344.42 81.17 o 1 14 1 1.17 0.00 34.57 o 2 14 1 1522.17 1615.55 73.06 o 3 14 1 266.76 277.70 50.73 o 4 14 1 81.45 65.55 36.72 o 5 14 1 105.19 148.82 71.03 o 6 14 1 5.23 42.15 43.02 o 7 14 1 0.30 0.00 58.51 o -7 15 1 4.70 148.58 88.78 o -6 15 1 50.03 30.44 36.30 o -5 15 1 0.67 0.00 42.21 o -4 15 1 641.15 517.32 57.18 o -3 15 1 49.64 0.00 27.64 o -2 15 1 2875.60 3252.12 155.77 o -1 15 1 126.16 103.64 36.53 o 0 15 1 593.87 492.11 60.88 o 1 15 1 38.81 15.22 45.66 o 2 15 1 7.36 0.00 37.54 o 3 15 1 25.10 0.00 30.68 o 4 15 1 323.10 360.77 45.99 o 5 15 1 93.26 68.65 49.43 o 6 15 1 288.66 324.01 63.53 o 7 15 1 2.07 5.77 47.62 o -6 16 1 154.99 179.59 59.10 o -5 16 1 62.03 87.15 46.85 o -4 16 1 226.43 290.28 126.83 o -3 16 1 443.80 517.92 68.16 o -2 16 1 379.00 489.45 66.29 o -1 16 1 123.76 167.42 55.81 o 0 16 1 1612.22 1806.09 111.61 o 1 16 1 64.15 121.76 50.73 o 2 16 1 419.54 453.68 50.65 o 3 16 1 2.98 11.46 40.59 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