#------------------------------------------------------------------------------ #$Date: 2009-09-11 11:49:26 +0300 (Fri, 11 Sep 2009) $ #$Revision: 819 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2222085.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_2222085_Fobs loop_ _publ_author_name 'Seidel, R\"udiger W.' _publ_section_title ; cis-Bis(nitrato-\k^2^O,O')bis(triethylphosphine oxide-\kO)nickel(II) ; _journal_coeditor_code KJ2126 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m612 _journal_volume 65 _journal_year 2009 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 92.419 _cell_angle_gamma 90.000 _cell_length_a 16.9540 _cell_length_b 7.8494 _cell_length_c 15.9905 _exptl_crystal_F_000 952.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file kj2126Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' rs573 in Cc New: C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 269.64 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 4 0 0 1005.76 1159.40 37.87 o 6 0 0 1708.80 1880.30 57.92 o 8 0 0 3053.31 2957.88 85.02 o 10 0 0 10651.77 10066.69 171.89 o 12 0 0 657.12 565.48 21.64 o 14 0 0 4.09 14.91 10.88 o 16 0 0 152.10 188.45 16.29 o 18 0 0 148.08 165.39 18.11 o 20 0 0 189.22 215.55 21.11 o 1 1 0 22335.05 22342.09 85.57 o 3 1 0 3281.19 3283.97 51.26 o 5 1 0 413.36 351.89 7.37 o 7 1 0 2669.60 2526.83 53.87 o 9 1 0 1912.82 2026.84 45.06 o 11 1 0 3435.79 3360.17 79.79 o 13 1 0 559.06 499.52 13.48 o 15 1 0 529.16 526.74 15.00 o 17 1 0 284.46 306.18 14.12 o 19 1 0 209.49 218.67 14.44 o 0 2 0 12737.48 11763.05 124.32 o 2 2 0 5889.43 5749.06 92.48 o 4 2 0 13622.08 13487.42 152.20 o 6 2 0 8003.09 7489.37 127.28 o 8 2 0 450.50 499.32 13.88 o 10 2 0 116.55 109.31 11.01 o 12 2 0 505.81 472.06 18.12 o 14 2 0 1816.65 1729.93 49.93 o 16 2 0 405.76 446.08 21.63 o 18 2 0 25.31 42.73 14.92 o 1 3 0 12.39 22.48 5.86 o 3 3 0 422.34 407.73 11.08 o 5 3 0 471.60 507.41 13.23 o 7 3 0 1.72 9.51 7.29 o 9 3 0 486.00 502.34 16.75 o 11 3 0 29.30 36.87 10.29 o 13 3 0 159.35 190.09 14.79 o 15 3 0 234.63 198.18 17.79 o 17 3 0 178.81 184.94 19.61 o 19 3 0 189.84 154.12 21.76 o 0 4 0 2735.84 2999.60 90.89 o 2 4 0 1708.97 1789.23 71.03 o 4 4 0 1740.54 1653.69 45.15 o 6 4 0 4654.60 4523.81 119.64 o 8 4 0 482.94 628.63 18.58 o 10 4 0 118.00 104.68 12.31 o 12 4 0 1.43 9.70 10.42 o 14 4 0 192.95 200.84 16.68 o 16 4 0 361.88 355.87 21.50 o 18 4 0 29.87 18.56 15.63 o 1 5 0 3493.08 3615.11 77.91 o 3 5 0 2272.46 2209.27 60.20 o 5 5 0 3867.25 3627.62 120.71 o 7 5 0 149.72 160.19 12.57 o 9 5 0 13.85 30.16 10.88 o 11 5 0 971.43 943.88 30.71 o 13 5 0 1493.30 1429.47 50.49 o 15 5 0 790.61 815.74 29.27 o 17 5 0 5.45 7.23 14.85 o 0 6 0 1582.56 1608.11 41.77 o 2 6 0 1219.54 1152.60 37.32 o 4 6 0 1128.71 1167.54 33.00 o 6 6 0 176.77 215.11 14.79 o 8 6 0 310.88 327.92 17.92 o 10 6 0 708.81 670.78 23.86 o 12 6 0 1481.84 1289.58 40.31 o 14 6 0 654.25 636.53 27.24 o 1 7 0 1399.54 1316.99 26.42 o 3 7 0 2.64 17.78 10.10 o 7 7 0 1080.67 1063.51 38.80 o 9 7 0 927.22 984.47 34.88 o 11 7 0 321.90 316.57 21.17 o 13 7 0 1.37 17.65 14.20 o 0 8 0 1067.18 933.64 32.21 o 2 8 0 0.56 0.72 10.36 o 4 8 0 35.52 9.38 11.72 o 6 8 0 9.63 9.64 11.92 o 8 8 0 245.05 204.30 19.22 o 10 8 0 341.52 334.03 22.35 o 1 9 0 4.49 10.36 12.77 o 3 9 0 2.20 12.70 12.77 o 5 9 0 30.42 7.10 14.33 o -19 1 1 2.78 10.16 14.39 o -17 1 1 70.42 54.36 9.97 o -15 1 1 267.45 265.93 30.23 o -13 1 1 2747.54 2736.07 53.34 o -11 1 1 2198.23 2242.82 44.43 o -9 1 1 36.13 43.82 5.71 o -7 1 1 720.42 648.98 13.70 o -5 1 1 29.94 56.35 4.52 o -3 1 1 33722.26 34902.66 1319.73 o -1 1 1 17945.58 18790.31 170.91 o 1 1 1 5768.88 5446.46 62.03 o 3 1 1 915.76 976.66 25.01 o 5 1 1 907.17 746.88 13.71 o 7 1 1 7163.30 7030.36 102.47 o 9 1 1 104.89 102.01 6.65 o 11 1 1 3.74 2.53 6.29 o 13 1 1 1741.68 1803.49 79.48 o 15 1 1 766.48 772.34 18.04 o 17 1 1 11.01 0.00 13.03 o 19 1 1 0.97 4.23 14.72 o -18 2 1 43.78 55.95 15.18 o -16 2 1 168.24 133.09 15.96 o -14 2 1 353.37 376.09 18.24 o -12 2 1 396.12 440.71 17.46 o -10 2 1 242.76 249.48 13.94 o -8 2 1 204.72 166.60 10.36 o -6 2 1 13966.11 13987.17 176.77 o -4 2 1 72707.44 77488.43 376.86 o -2 2 1 2784.11 2759.65 63.20 o 0 2 1 3178.71 3036.52 46.01 o 2 2 1 2066.86 2276.55 57.79 o 4 2 1 25213.88 24663.50 205.95 o 6 2 1 25059.70 26061.74 239.38 o 8 2 1 71.35 83.77 8.79 o 10 2 1 49.43 27.10 10.16 o 12 2 1 143.58 93.94 12.83 o 14 2 1 346.69 417.27 19.87 o 16 2 1 698.13 719.38 25.49 o 18 2 1 233.74 219.47 20.65 o -19 3 1 502.48 499.59 27.89 o -17 3 1 860.75 874.87 30.12 o -15 3 1 522.38 496.12 22.68 o -13 3 1 474.38 473.12 20.46 o -11 3 1 229.70 272.20 15.05 o -9 3 1 9069.02 8380.12 173.37 o -7 3 1 14219.36 13996.80 207.41 o -5 3 1 18237.85 18361.63 211.80 o -3 3 1 4935.29 4682.03 98.70 o -1 3 1 1532.09 1445.57 31.39 o 1 3 1 1175.89 1076.07 64.58 o 3 3 1 2895.52 2774.49 80.33 o 5 3 1 7879.57 8523.68 144.55 o 7 3 1 6726.75 6838.27 149.35 o 9 3 1 229.42 210.31 12.64 o 11 3 1 753.26 719.12 20.86 o 13 3 1 79.09 89.63 13.29 o 15 3 1 339.21 400.24 21.70 o 17 3 1 728.55 756.45 29.40 o 19 3 1 439.63 476.82 27.89 o -18 4 1 586.10 536.64 29.91 o -16 4 1 663.99 650.11 26.92 o -14 4 1 72.11 66.37 13.87 o -12 4 1 110.93 113.67 13.29 o -10 4 1 2250.57 2239.13 66.63 o -8 4 1 7550.50 7749.30 170.36 o -6 4 1 74.48 149.75 10.75 o -4 4 1 12.92 11.27 7.10 o -2 4 1 1016.25 979.84 26.10 o 0 4 1 9154.29 8920.85 104.98 o 2 4 1 2482.93 2456.43 81.87 o 4 4 1 78.74 92.69 8.99 o 6 4 1 524.36 502.32 15.64 o 8 4 1 3434.53 3296.09 113.24 o 10 4 1 4306.56 4355.16 139.91 o 12 4 1 1536.85 1508.18 47.31 o 14 4 1 60.08 45.46 12.96 o 18 4 1 349.31 304.91 24.43 o -17 5 1 18.37 28.53 15.37 o -15 5 1 297.85 286.14 20.13 o -13 5 1 116.32 97.25 14.53 o -11 5 1 525.78 479.13 20.40 o -9 5 1 1.14 0.00 9.44 o -7 5 1 258.69 229.27 13.75 o -5 5 1 136.10 177.91 12.12 o -3 5 1 14.68 12.37 8.53 o -1 5 1 116.86 137.55 9.19 o 1 5 1 758.77 737.37 32.54 o 3 5 1 914.53 897.91 25.50 o 5 5 1 489.06 527.54 17.08 o 7 5 1 1265.46 1182.18 35.62 o 9 5 1 838.67 881.29 29.60 o 11 5 1 1704.63 1713.28 54.62 o 15 5 1 5.26 0.00 12.31 o -14 6 1 102.93 84.68 16.54 o -12 6 1 18.03 23.58 12.70 o -10 6 1 49.25 70.67 12.77 o -8 6 1 144.66 143.38 13.74 o -6 6 1 10.97 8.47 10.23 o -4 6 1 1660.10 1532.87 45.95 o -2 6 1 161.33 162.27 13.03 o 0 6 1 1736.16 1757.36 43.12 o 2 6 1 2236.57 2205.67 64.08 o 4 6 1 348.23 314.26 16.22 o 6 6 1 1942.03 1914.25 55.23 o 8 6 1 102.21 116.21 13.03 o 10 6 1 767.96 799.36 25.75 o 12 6 1 238.98 254.98 18.44 o 14 6 1 172.70 221.09 19.09 o -13 7 1 0.79 12.44 13.81 o -11 7 1 76.65 70.09 15.11 o -9 7 1 533.34 540.68 23.92 o -7 7 1 182.81 174.13 15.11 o -5 7 1 54.32 61.75 11.79 o -3 7 1 13.69 23.38 10.16 o -1 7 1 407.81 412.54 13.13 o 1 7 1 1505.55 1426.43 30.49 o 3 7 1 70.82 76.47 12.25 o 5 7 1 17.64 44.61 11.01 o 7 7 1 85.02 57.78 12.57 o 9 7 1 917.81 882.04 31.23 o 11 7 1 570.09 644.30 26.52 o 13 7 1 0.42 4.56 13.35 o -10 8 1 104.70 98.36 16.28 o -8 8 1 298.70 296.30 21.04 o -6 8 1 705.04 640.81 26.01 o -4 8 1 760.55 806.48 26.92 o -2 8 1 276.57 303.27 18.70 o 0 8 1 66.81 62.30 8.98 o 2 8 1 5.45 4.82 10.81 o 4 8 1 707.19 664.81 25.81 o 6 8 1 1356.39 1249.38 40.70 o 8 8 1 331.20 265.62 20.07 o 10 8 1 6.76 13.55 12.90 o -5 9 1 510.41 533.80 25.80 o -3 9 1 674.04 668.14 28.35 o -1 9 1 13.07 28.81 9.25 o 1 9 1 22.16 51.66 9.67 o 3 9 1 342.36 294.87 21.24 o 5 9 1 1059.44 1119.71 35.47 o -20 0 2 13.69 19.21 15.44 o -18 0 2 111.81 128.26 16.68 o -16 0 2 988.08 975.29 30.64 o -14 0 2 996.16 1169.05 36.19 o -12 0 2 1739.83 1671.31 47.60 o -10 0 2 8769.26 8632.64 159.82 o -8 0 2 10199.46 9868.39 154.76 o -6 0 2 210.66 350.80 10.04 o -4 0 2 22789.82 22141.98 171.75 o -2 0 2 3228.83 3353.48 54.75 o 4 0 2 6494.81 6466.59 98.60 o 6 0 2 1556.69 1568.03 57.75 o 8 0 2 379.91 442.06 13.04 o 10 0 2 13887.21 14444.13 213.75 o 12 0 2 11268.60 11508.04 211.20 o 14 0 2 649.73 598.57 21.18 o 16 0 2 2.46 42.33 12.57 o 18 0 2 249.57 277.07 20.59 o -19 1 2 145.46 161.35 13.68 o -17 1 2 102.65 89.80 10.75 o -15 1 2 541.43 553.10 21.57 o -13 1 2 1101.53 1143.88 28.37 o -11 1 2 1346.50 1377.14 29.27 o -9 1 2 5256.15 5263.98 85.92 o -7 1 2 9107.29 8969.05 100.21 o -5 1 2 14709.45 14364.65 219.20 o -3 1 2 3650.44 3823.99 106.72 o -1 1 2 3855.40 3834.94 41.12 o 1 1 2 20546.48 21358.39 154.08 o 3 1 2 36022.05 36498.89 895.32 o 5 1 2 5162.74 5234.88 71.02 o 7 1 2 114.03 181.48 14.04 o 9 1 2 1471.55 1579.93 32.71 o 11 1 2 2695.20 2869.33 75.20 o 13 1 2 1442.17 1420.36 43.98 o 15 1 2 220.13 209.46 13.49 o 17 1 2 419.68 468.02 19.12 o 19 1 2 180.79 210.58 22.90 o -18 2 2 51.39 48.65 15.50 o -16 2 2 15.27 19.28 12.77 o -14 2 2 145.78 139.21 15.05 o -12 2 2 1527.09 1423.25 40.20 o -10 2 2 13.04 9.77 9.38 o -8 2 2 292.22 307.45 13.10 o -6 2 2 181.05 157.55 8.86 o -4 2 2 5330.37 5232.35 97.46 o -2 2 2 191.73 222.95 7.89 o 0 2 2 1404.76 1335.25 24.69 o 2 2 2 9326.44 9259.05 121.53 o 4 2 2 12733.53 11492.93 147.39 o 6 2 2 13812.50 13082.89 179.85 o 8 2 2 1772.30 1714.42 51.82 o 10 2 2 348.00 380.24 16.55 o 12 2 2 173.57 143.06 14.20 o 14 2 2 757.56 762.19 24.90 o 16 2 2 605.68 570.39 24.57 o 18 2 2 61.75 77.12 17.00 o -17 3 2 163.80 212.23 20.19 o -15 3 2 1.05 4.04 13.29 o -13 3 2 227.37 208.02 17.00 o -11 3 2 894.25 935.43 23.93 o -9 3 2 565.73 598.74 19.30 o -7 3 2 11656.70 11841.50 185.50 o -5 3 2 1808.10 1977.58 73.80 o -3 3 2 893.18 860.31 22.19 o -1 3 2 1503.66 1770.75 66.12 o 1 3 2 3395.34 3445.44 97.17 o 3 3 2 2758.62 3155.19 81.86 o 5 3 2 5462.61 5445.02 115.23 o 7 3 2 4527.38 4776.62 133.92 o 9 3 2 103.70 83.84 10.42 o 11 3 2 40.56 60.31 11.46 o 13 3 2 2.98 0.00 11.14 o 15 3 2 42.80 68.65 15.24 o 17 3 2 0.09 17.19 15.24 o -18 4 2 30.84 34.98 18.24 o -16 4 2 49.07 53.60 16.22 o -14 4 2 26.81 8.01 11.53 o -12 4 2 154.21 142.21 14.27 o -10 4 2 735.17 633.16 20.60 o -8 4 2 192.92 209.71 13.55 o -6 4 2 665.85 768.58 22.56 o -4 4 2 1888.55 2169.49 81.69 o -2 4 2 1941.63 1924.59 76.81 o 0 4 2 250.22 217.82 7.49 o 2 4 2 1349.39 1358.27 40.94 o 4 4 2 3721.99 3387.60 101.94 o 6 4 2 3424.62 3383.56 106.61 o 8 4 2 191.61 170.62 12.90 o 10 4 2 80.55 81.94 11.99 o 12 4 2 170.46 173.87 14.85 o 14 4 2 509.17 493.44 22.81 o 16 4 2 315.57 291.35 21.37 o -15 5 2 173.52 190.67 18.57 o -13 5 2 2131.77 2197.97 77.29 o -11 5 2 2990.49 3193.33 91.37 o -9 5 2 380.44 327.69 17.33 o -7 5 2 1034.29 1062.97 29.81 o -5 5 2 1638.91 1778.74 50.66 o -3 5 2 8823.18 8782.40 176.09 o -1 5 2 5372.20 5358.57 97.85 o 1 5 2 1388.56 1344.00 27.18 o 3 5 2 71.45 84.94 10.03 o 5 5 2 840.72 828.09 26.34 o 7 5 2 1809.15 1805.21 51.45 o 9 5 2 295.39 294.43 16.35 o 11 5 2 373.58 427.96 19.48 o 13 5 2 405.81 400.98 20.98 o 15 5 2 696.27 797.61 28.55 o -14 6 2 483.25 455.47 24.11 o -12 6 2 1768.28 1849.33 62.96 o -10 6 2 514.20 498.26 21.51 o -8 6 2 179.64 197.06 15.24 o -6 6 2 116.06 97.90 12.90 o -4 6 2 1883.61 1749.91 53.14 o -2 6 2 2541.95 2551.69 73.78 o 0 6 2 1633.90 1712.11 72.00 o 2 6 2 2218.70 2293.75 67.08 o 4 6 2 499.59 506.58 18.70 o 6 6 2 339.09 347.16 17.46 o 8 6 2 1293.54 1194.64 35.94 o 10 6 2 767.47 754.57 25.23 o 12 6 2 297.52 253.82 18.50 o 14 6 2 303.44 287.44 21.30 o -13 7 2 0.98 0.00 13.55 o -11 7 2 8.70 0.00 11.98 o -9 7 2 512.94 522.55 23.20 o -7 7 2 447.41 452.87 20.79 o -5 7 2 83.07 60.77 13.09 o -3 7 2 84.91 75.30 12.51 o -1 7 2 39.35 33.41 7.72 o 1 7 2 1694.95 1724.77 36.27 o 3 7 2 3525.80 3570.00 142.10 o 5 7 2 672.82 680.01 23.86 o 7 7 2 316.77 301.07 18.18 o 9 7 2 208.85 195.04 17.07 o 11 7 2 619.79 581.70 26.59 o 13 7 2 258.04 256.87 21.11 o -10 8 2 24.91 20.71 14.13 o -8 8 2 448.87 438.97 24.83 o -6 8 2 132.82 127.28 15.50 o -4 8 2 0.36 0.00 11.20 o -2 8 2 343.74 339.51 19.35 o 0 8 2 282.59 280.05 12.99 o 2 8 2 1348.69 1300.51 41.87 o 4 8 2 58.63 55.69 13.16 o 6 8 2 44.91 23.45 13.22 o 8 8 2 49.80 73.93 14.13 o 10 8 2 250.58 242.14 20.20 o -3 9 2 20.89 34.19 13.94 o -1 9 2 16.94 15.63 13.03 o 1 9 2 31.95 38.56 14.46 o 3 9 2 39.56 40.45 14.13 o -19 1 3 48.29 38.25 12.31 o -17 1 3 22.34 11.36 11.56 o -15 1 3 93.56 96.10 20.06 o -13 1 3 1931.07 1821.82 41.82 o -11 1 3 4456.59 4278.54 88.61 o -9 1 3 358.58 379.99 9.72 o -7 1 3 365.20 361.58 8.77 o -5 1 3 2729.56 2455.43 50.44 o -3 1 3 67710.81 50275.47 31334.53 o 1 1 3 3620.54 3764.85 34.58 o 3 1 3 2052.83 2008.74 53.22 o 5 1 3 643.29 598.19 12.26 o 7 1 3 5364.87 5064.32 137.20 o 9 1 3 3011.90 2989.68 90.09 o 11 1 3 316.32 273.57 10.83 o 13 1 3 6.61 10.69 7.68 o 15 1 3 121.32 108.17 10.16 o 17 1 3 291.14 312.46 14.70 o 19 1 3 137.09 136.51 19.28 o -18 2 3 188.86 186.37 19.41 o -16 2 3 242.82 241.96 18.18 o -14 2 3 680.76 689.64 23.53 o -12 2 3 1243.76 1251.61 29.81 o -10 2 3 2509.04 2426.54 67.41 o -8 2 3 8460.50 8558.80 162.99 o -6 2 3 7659.41 7949.55 139.54 o -4 2 3 3476.33 3401.75 84.90 o -2 2 3 751.85 749.57 20.37 o 0 2 3 72.80 32.19 4.56 o 2 2 3 54.99 29.83 5.73 o 4 2 3 3464.47 3682.52 90.40 o 6 2 3 13451.61 13812.59 186.45 o 8 2 3 14390.83 13677.71 210.45 o 10 2 3 1501.43 1437.88 43.61 o 12 2 3 16.26 5.54 10.81 o 14 2 3 859.15 916.13 34.10 o 16 2 3 1621.20 1644.10 54.48 o 18 2 3 438.73 433.95 25.02 o -17 3 3 663.38 715.93 29.13 o -15 3 3 893.64 887.48 29.14 o -13 3 3 292.18 286.54 18.44 o -11 3 3 29.46 18.69 11.40 o -9 3 3 6146.28 6157.12 151.59 o -7 3 3 16309.64 15603.08 225.74 o -5 3 3 12819.61 13024.47 190.26 o -3 3 3 309.77 353.77 11.47 o -1 3 3 263.96 279.99 6.90 o 1 3 3 1295.73 1160.84 43.15 o 3 3 3 12234.03 11847.87 162.16 o 5 3 3 4515.58 4740.59 114.25 o 7 3 3 2687.29 3199.99 106.58 o 9 3 3 1022.54 1042.30 30.46 o 11 3 3 877.04 886.21 23.87 o 13 3 3 1978.24 1967.04 53.34 o 15 3 3 460.38 488.13 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