#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/16/2211658.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_2211658_Fobs loop_ _publ_author_name 'Boyd, Peter D.W.' 'Johns, Paul M.' 'Rickard, Clifton E.F.' _publ_section_title ; [1,1'-Diferrocenyl-3,3'-(ethane-1,2-diyldinitrilo)dibutanolato]nickel(II) dichloromethane solvate ; _journal_coeditor_code WN2079 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m3260 _journal_page_last m3262 _journal_volume 62 _journal_year 2006 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 98.143 _cell_angle_beta 101.884 _cell_angle_gamma 100.312 _cell_length_a 7.0218 _cell_length_b 12.9673 _cell_length_c 16.3207 _exptl_crystal_F_000 724.00 _reflns_d_resolution_high 0.7985 _[local]_cod_data_source_file wn2079Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' nilen in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 226.69 _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 1428.18 1416.69 42.64 o 2 0 0 6575.00 6362.93 132.22 o 3 0 0 2370.33 2340.18 53.05 o 4 0 0 2530.42 2553.73 62.75 o 5 0 0 16.90 13.69 8.99 o 6 0 0 0.21 -2.53 10.01 o 7 0 0 115.48 128.64 13.30 o 8 0 0 5.65 16.43 18.95 o -8 1 0 17.07 21.12 11.66 o -7 1 0 145.31 139.20 13.81 o -6 1 0 2731.19 2644.69 62.50 o -5 1 0 525.87 523.04 15.25 o -4 1 0 2.66 2.46 4.71 o -3 1 0 5774.36 5681.92 84.04 o -2 1 0 2411.20 2270.76 43.42 o -1 1 0 639.89 688.15 12.60 o 0 1 0 3782.26 1528.16 849.42 o 1 1 0 2535.13 2591.68 39.49 o 2 1 0 36.46 34.18 10.09 o 3 1 0 605.55 537.38 20.88 o 4 1 0 9617.56 9446.28 196.14 o 5 1 0 139.65 124.78 11.84 o 6 1 0 320.65 293.02 15.95 o 7 1 0 233.12 237.72 19.50 o 8 1 0 610.59 624.31 25.72 o -8 2 0 844.58 864.93 29.21 o -7 2 0 37.64 76.57 19.12 o -6 2 0 534.65 514.97 26.86 o -5 2 0 207.44 186.78 9.84 o -4 2 0 8946.99 8937.65 130.55 o -3 2 0 3192.76 3139.78 48.27 o -2 2 0 4077.47 4438.70 66.01 o -1 2 0 9302.88 9438.20 136.08 o 0 2 0 1134.10 1249.86 18.32 o 1 2 0 2201.75 2346.11 47.45 o 2 2 0 2718.50 2436.46 37.96 o 3 2 0 167.42 187.74 22.96 o 4 2 0 76.39 63.95 9.29 o 5 2 0 439.69 423.31 18.32 o 6 2 0 1972.28 1962.81 49.40 o 7 2 0 24.35 32.32 11.00 o 8 2 0 0.20 -5.70 9.87 o -8 3 0 10.31 22.37 11.23 o -7 3 0 384.16 355.49 17.53 o -6 3 0 5.96 13.28 9.02 o -5 3 0 59.72 71.02 6.66 o -4 3 0 862.12 885.91 17.16 o -3 3 0 330.94 351.84 9.22 o -2 3 0 903.89 942.55 16.95 o -1 3 0 1584.02 1527.47 24.79 o 0 3 0 21731.31 21529.27 275.05 o 1 3 0 22.81 32.48 4.41 o 2 3 0 1069.28 1142.95 20.03 o 3 3 0 13326.09 13404.38 221.56 o 4 3 0 125.16 122.75 11.52 o 5 3 0 47.05 51.22 10.77 o 6 3 0 2.06 -5.13 9.56 o 7 3 0 727.71 713.45 25.73 o -8 4 0 6.45 3.52 15.15 o -7 4 0 13.87 12.52 21.82 o -6 4 0 1498.62 1491.41 39.22 o -5 4 0 1369.46 1460.60 26.03 o -4 4 0 1303.79 1372.54 24.15 o -3 4 0 3742.89 3669.35 55.91 o -2 4 0 538.79 537.98 11.47 o -1 4 0 770.24 746.83 14.38 o 0 4 0 3397.37 3518.38 47.44 o 1 4 0 8179.39 8123.71 118.19 o 2 4 0 92.73 93.75 5.79 o 3 4 0 285.05 265.77 8.60 o 4 4 0 414.39 400.06 17.10 o 5 4 0 643.23 669.93 23.11 o 6 4 0 151.18 169.36 14.06 o 7 4 0 288.55 304.68 27.60 o -8 5 0 187.52 205.07 15.86 o -7 5 0 519.58 589.55 22.61 o -6 5 0 304.82 314.91 16.09 o -5 5 0 1963.47 1919.85 36.43 o -4 5 0 34.49 42.84 5.65 o -3 5 0 2913.92 2938.36 45.86 o -2 5 0 36.37 41.25 4.86 o -1 5 0 9286.86 8673.70 125.88 o 0 5 0 1420.66 1362.76 22.98 o 1 5 0 3.35 0.00 4.07 o 2 5 0 23.37 43.56 5.32 o 3 5 0 628.24 745.60 15.50 o 4 5 0 148.86 153.31 12.61 o 5 5 0 1712.25 1811.23 46.23 o 6 5 0 25.79 24.88 24.28 o 7 5 0 70.52 88.37 13.51 o -8 6 0 228.45 224.27 16.10 o -7 6 0 1335.19 1298.06 36.31 o -6 6 0 1839.56 1840.66 46.09 o -5 6 0 728.37 718.29 15.73 o -4 6 0 28.69 44.20 6.06 o -3 6 0 1837.06 1895.67 31.29 o -2 6 0 439.21 513.99 21.10 o -1 6 0 1303.07 1271.38 21.97 o 0 6 0 92.32 123.53 6.18 o 1 6 0 867.82 854.18 16.39 o 2 6 0 91.56 116.21 6.65 o 3 6 0 5754.79 5601.73 84.13 o 4 6 0 21.24 24.88 9.55 o 5 6 0 219.43 205.63 14.74 o 6 6 0 1286.69 1346.85 38.32 o 7 6 0 382.81 383.61 20.45 o -8 7 0 820.75 859.52 29.27 o -7 7 0 13.30 23.91 12.50 o -6 7 0 730.09 741.53 26.22 o -5 7 0 72.80 68.16 6.83 o -4 7 0 4.15 2.35 5.43 o -3 7 0 5137.49 5166.79 77.56 o -2 7 0 358.10 320.06 9.03 o -1 7 0 779.92 795.06 19.13 o 0 7 0 744.75 711.97 14.46 o 1 7 0 4282.97 4239.20 64.38 o 2 7 0 1890.35 1826.82 30.76 o 3 7 0 1340.70 1495.38 26.61 o 4 7 0 546.48 574.57 16.82 o 5 7 0 5.72 28.39 27.99 o 6 7 0 658.45 672.98 25.22 o -8 8 0 122.01 154.06 15.21 o -7 8 0 207.59 192.64 14.81 o -6 8 0 344.69 366.46 13.48 o -5 8 0 1809.76 1900.15 35.35 o -4 8 0 1151.47 1149.25 21.75 o -3 8 0 2056.47 2002.77 33.29 o -2 8 0 1392.53 1386.55 24.29 o -1 8 0 1244.31 1281.25 22.76 o 0 8 0 1681.79 1616.98 27.55 o 1 8 0 492.24 527.79 12.64 o 2 8 0 941.49 903.42 18.26 o 3 8 0 234.26 260.44 14.63 o 4 8 0 475.45 485.25 15.57 o 5 8 0 1005.10 1008.49 44.54 o 6 8 0 18.13 20.30 13.94 o -7 9 0 372.96 364.22 17.53 o -6 9 0 1158.27 1148.22 26.22 o -5 9 0 1288.56 1318.34 24.61 o -4 9 0 167.37 174.12 10.39 o -3 9 0 71.36 98.43 10.50 o -2 9 0 2334.00 2359.69 45.60 o -1 9 0 415.29 366.40 20.20 o 0 9 0 347.25 338.01 14.80 o 1 9 0 245.43 291.70 11.57 o 2 9 0 1.68 3.25 7.92 o 3 9 0 2436.19 2480.15 47.67 o 4 9 0 35.67 18.77 9.19 o 5 9 0 162.87 92.65 18.61 o -7 10 0 62.67 40.77 14.16 o -6 10 0 162.81 146.45 12.24 o -5 10 0 1516.04 1547.47 33.93 o -4 10 0 338.42 313.84 14.94 o -3 10 0 1193.30 1212.72 26.98 o -2 10 0 298.12 311.43 12.22 o -1 10 0 218.72 227.14 10.37 o 0 10 0 1402.67 1405.66 29.77 o 1 10 0 300.57 338.43 15.55 o 2 10 0 2534.48 2464.79 50.05 o 3 10 0 331.18 341.54 12.94 o 4 10 0 1451.38 1511.11 41.10 o -6 11 0 118.39 111.71 16.64 o -5 11 0 113.54 114.02 12.49 o -4 11 0 900.92 912.20 30.18 o -3 11 0 1.35 -5.89 5.89 o -2 11 0 1015.54 1041.72 24.31 o -1 11 0 667.75 639.95 21.66 o 0 11 0 709.77 704.05 19.01 o 1 11 0 411.21 452.40 15.04 o 2 11 0 380.37 420.14 14.29 o 3 11 0 559.95 555.96 21.30 o 4 11 0 163.29 155.92 26.09 o -6 12 0 172.89 148.25 18.28 o -5 12 0 3.27 3.53 12.86 o -4 12 0 201.50 167.54 18.68 o -3 12 0 183.57 208.51 14.09 o -2 12 0 883.35 900.70 28.03 o -1 12 0 78.05 106.58 40.75 o 0 12 0 206.74 239.58 13.92 o 1 12 0 482.11 496.53 19.57 o 2 12 0 17.34 33.56 8.99 o 3 12 0 153.54 137.77 18.44 o 4 12 0 0.64 12.53 13.34 o -6 13 0 539.14 538.23 30.87 o -5 13 0 470.82 411.72 32.46 o -4 13 0 232.41 208.22 15.01 o -3 13 0 26.46 27.69 14.66 o -2 13 0 167.21 170.25 15.19 o -1 13 0 25.51 31.93 9.53 o 0 13 0 581.70 568.22 41.02 o 1 13 0 34.52 26.88 30.02 o 2 13 0 137.42 129.08 11.80 o 3 13 0 33.55 42.05 15.13 o -5 14 0 1.13 -4.43 8.86 o -4 14 0 120.04 130.30 13.18 o -3 14 0 92.43 93.23 18.84 o -2 14 0 786.16 796.99 38.97 o -1 14 0 1004.60 969.41 30.61 o 0 14 0 401.76 410.39 27.87 o 1 14 0 99.61 128.85 12.51 o 2 14 0 55.67 69.94 10.98 o -4 15 0 171.93 137.71 13.00 o -3 15 0 1134.07 1124.35 49.42 o -2 15 0 488.45 468.85 23.67 o -1 15 0 3.24 7.56 9.37 o 0 15 0 116.83 148.95 14.40 o 1 15 0 1078.66 1104.80 52.28 o -2 16 0 637.55 656.02 25.58 o 1 -16 1 376.29 380.46 19.25 o 2 -16 1 89.98 99.48 33.05 o -1 -15 1 38.82 42.46 10.69 o 0 -15 1 634.22 657.74 36.51 o 1 -15 1 15.56 18.65 11.60 o 2 -15 1 361.71 401.81 22.88 o 3 -15 1 27.32 46.34 11.39 o 4 -15 1 195.03 176.78 26.20 o -2 -14 1 501.18 539.25 28.76 o -1 -14 1 65.91 84.39 21.70 o 0 -14 1 101.69 115.61 20.93 o 1 -14 1 24.67 13.95 15.27 o 2 -14 1 471.43 417.54 19.40 o 3 -14 1 365.59 351.04 25.92 o 4 -14 1 118.51 141.02 18.42 o 5 -14 1 8.47 28.72 15.01 o -3 -13 1 203.90 229.01 22.51 o -2 -13 1 283.60 316.19 17.06 o -1 -13 1 134.43 131.63 12.74 o 0 -13 1 925.95 940.22 29.29 o 1 -13 1 8.68 -7.70 7.70 o 2 -13 1 1160.81 1142.43 48.93 o 3 -13 1 171.94 173.75 13.54 o 4 -13 1 888.94 841.85 45.95 o 5 -13 1 9.54 14.48 12.76 o 6 -13 1 76.66 107.31 17.36 o -4 -12 1 429.58 493.02 30.72 o -3 -12 1 1.96 5.96 8.88 o -2 -12 1 2434.05 2316.78 56.25 o -1 -12 1 730.38 717.76 24.24 o 0 -12 1 1275.51 1248.50 34.93 o 1 -12 1 37.50 31.19 9.75 o 2 -12 1 855.89 834.26 26.90 o 3 -12 1 114.03 134.69 15.20 o 4 -12 1 37.53 38.88 10.30 o 5 -12 1 208.48 209.23 14.98 o 6 -12 1 133.17 133.04 17.79 o -4 -11 1 276.57 295.53 23.29 o -3 -11 1 1093.64 1104.61 31.72 o -2 -11 1 1651.00 1637.06 42.07 o -1 -11 1 503.44 565.93 20.52 o 0 -11 1 17.85 32.40 9.65 o 1 -11 1 1615.95 1601.54 41.47 o 2 -11 1 539.13 563.75 20.44 o 3 -11 1 1589.95 1541.64 40.23 o 4 -11 1 60.34 71.18 10.63 o 5 -11 1 13.34 13.19 17.52 o 6 -11 1 1193.66 1281.71 50.55 o -5 -10 1 802.98 833.62 38.74 o -4 -10 1 43.53 33.87 9.68 o -3 -10 1 1.66 10.73 6.48 o -2 -10 1 12.38 26.79 6.91 o -1 -10 1 21.46 18.27 10.76 o 0 -10 1 682.39 707.58 18.36 o 1 -10 1 662.08 679.05 17.98 o 2 -10 1 2105.34 2038.89 39.97 o 3 -10 1 944.40 963.89 22.80 o 4 -10 1 832.09 859.11 27.72 o 5 -10 1 2601.43 2653.05 50.98 o 6 -10 1 670.23 635.58 29.58 o -6 -9 1 60.88 77.84 18.22 o -5 -9 1 47.65 103.15 15.89 o -4 -9 1 3.27 5.55 11.41 o -3 -9 1 90.56 98.95 8.52 o -2 -9 1 3131.12 3153.75 58.33 o -1 -9 1 3072.79 3034.83 56.09 o 0 -9 1 2126.16 2169.33 41.77 o 1 -9 1 614.13 610.76 21.78 o 2 -9 1 1138.70 1146.75 25.72 o 3 -9 1 2887.65 2803.91 51.67 o 4 -9 1 113.26 112.81 7.64 o 5 -9 1 129.92 133.12 8.30 o 6 -9 1 4.09 20.28 9.54 o 7 -9 1 357.69 384.22 18.33 o -6 -8 1 381.48 372.30 19.17 o -5 -8 1 324.01 322.09 16.80 o -4 -8 1 19.13 28.32 7.28 o -3 -8 1 2050.98 2107.68 35.50 o -2 -8 1 2272.17 2246.88 37.05 o -1 -8 1 1644.64 1766.76 29.94 o 0 -8 1 1584.79 1539.12 26.38 o 1 -8 1 12641.91 12678.25 183.31 o 2 -8 1 1131.08 1069.37 24.67 o 3 -8 1 370.57 382.10 10.72 o 4 -8 1 801.51 829.84 17.35 o 5 -8 1 37.93 37.16 12.08 o 6 -8 1 8.39 33.19 13.47 o 7 -8 1 107.58 108.64 22.81 o 8 -8 1 98.04 101.95 15.85 o -6 -7 1 341.15 320.20 17.49 o -5 -7 1 2870.16 3029.56 70.62 o -4 -7 1 213.31 211.07 10.94 o -3 -7 1 74.04 74.11 7.00 o -2 -7 1 3662.92 3593.28 55.58 o -1 -7 1 22.56 16.14 5.81 o 0 -7 1 254.17 240.11 6.91 o 1 -7 1 143.81 155.65 6.74 o 2 -7 1 165.01 167.47 7.00 o 3 -7 1 2627.96 2652.34 42.28 o 4 -7 1 38.50 38.36 6.45 o 5 -7 1 2463.78 2479.51 40.72 o 6 -7 1 349.06 340.42 16.33 o 7 -7 1 1145.46 1085.93 32.19 o 8 -7 1 591.02 540.13 22.76 o -7 -6 1 227.56 239.51 18.36 o -6 -6 1 219.54 211.16 15.55 o -5 -6 1 29.96 31.50 9.29 o -4 -6 1 205.08 188.20 17.35 o -3 -6 1 1490.84 1605.96 27.84 o -2 -6 1 6.10 -1.90 4.42 o -1 -6 1 1875.97 1896.31 31.06 o 0 -6 1 1.65 3.18 3.68 o 1 -6 1 2800.73 2509.37 39.38 o 2 -6 1 8507.98 8452.56 123.38 o 3 -6 1 5572.28 5438.59 81.29 o 4 -6 1 1399.73 1469.07 30.76 o 5 -6 1 298.53 304.30 10.30 o 6 -6 1 1907.15 1995.33 49.28 o 7 -6 1 312.48 350.55 17.30 o 8 -6 1 3.72 7.05 10.38 o -7 -5 1 89.09 107.30 13.50 o -6 -5 1 354.91 326.76 17.47 o -5 -5 1 223.42 220.75 32.57 o -4 -5 1 1428.03 1474.62 33.61 o -3 -5 1 66.38 58.39 5.97 o -2 -5 1 542.40 583.37 17.98 o -1 -5 1 3045.88 3167.59 48.61 o 0 -5 1 3614.39 3443.88 46.79 o 1 -5 1 13217.11 12744.41 183.28 o 2 -5 1 475.06 476.36 12.48 o 3 -5 1 145.38 152.69 6.87 o 4 -5 1 7894.91 7853.76 115.64 o 5 -5 1 236.75 248.75 9.82 o 6 -5 1 205.86 204.16 13.86 o 7 -5 1 28.44 28.20 13.50 o 8 -5 1 8.10 25.34 11.16 o -7 -4 1 5.94 18.26 16.96 o -6 -4 1 958.83 970.97 30.05 o -5 -4 1 655.26 588.53 21.39 o -4 -4 1 1595.19 1594.12 61.27 o -3 -4 1 3.56 0.20 4.44 o -2 -4 1 10210.86 10403.11 150.69 o -1 -4 1 160.55 186.79 6.58 o 0 -4 1 158.68 177.94 9.03 o 1 -4 1 1829.02 1683.67 27.17 o 2 -4 1 1397.15 1339.17 22.77 o 3 -4 1 1034.06 1033.50 18.87 o 4 -4 1 629.97 627.52 13.88 o 5 -4 1 375.32 372.43 14.85 o 6 -4 1 193.18 205.99 13.36 o 7 -4 1 86.25 91.62 12.21 o 8 -4 1 605.93 636.53 24.92 o -8 -3 1 711.94 741.16 27.57 o -7 -3 1 21.72 29.83 11.21 o -6 -3 1 358.40 403.16 32.82 o -5 -3 1 403.92 371.84 17.58 o -4 -3 1 1791.14 1831.52 44.74 o -3 -3 1 274.79 267.58 12.19 o -2 -3 1 61.90 77.14 9.11 o -1 -3 1 322.30 376.31 8.86 o 0 -3 1 20337.54 21572.03 307.13 o 1 -3 1 6505.55 6782.55 98.88 o 2 -3 1 119.91 89.66 5.40 o 3 -3 1 97.59 101.48 5.95 o 4 -3 1 81.58 63.37 5.86 o 5 -3 1 635.33 595.74 16.59 o 6 -3 1 1616.57 1693.43 44.86 o 7 -3 1 1.88 7.50 14.30 o 8 -3 1 0.30 -8.84 8.84 o -8 -2 1 246.90 278.38 23.97 o -7 -2 1 243.40 236.81 22.51 o -6 -2 1 191.82 165.05 15.83 o -5 -2 1 2811.34 2815.03 65.26 o -4 -2 1 2226.86 2296.94 53.64 o -3 -2 1 139.00 158.01 12.29 o -2 -2 1 785.83 831.49 70.32 o -1 -2 1 3999.09 4277.98 63.43 o 0 -2 1 25398.71 25497.37 362.23 o 1 -2 1 13.82 17.18 3.95 o 2 -2 1 184.53 220.61 6.95 o 3 -2 1 2198.06 2146.85 34.36 o 4 -2 1 9004.75 8788.53 128.42 o 5 -2 1 632.12 609.57 16.79 o 6 -2 1 11.45 7.18 8.91 o 7 -2 1 934.85 922.74 29.80 o 8 -2 1 7.23 14.59 10.96 o -8 -1 1 0.59 15.36 11.62 o -7 -1 1 119.47 129.86 17.41 o -6 -1 1 158.93 182.84 14.05 o -5 -1 1 84.25 79.15 11.42 o -4 -1 1 206.78 204.80 12.13 o -3 -1 1 1578.96 1377.82 33.89 o -2 -1 1 198.88 248.30 10.90 o -1 -1 1 3792.32 3757.64 55.77 o 0 -1 1 3347.00 3317.67 56.72 o 1 -1 1 25758.82 26288.94 373.51 o 2 -1 1 221.89 276.71 8.66 o 3 -1 1 1127.13 1096.39 22.41 o 4 -1 1 2.89 2.77 5.24 o 5 -1 1 577.50 638.96 17.30 o 6 -1 1 151.39 150.46 13.45 o 7 -1 1 1.18 -3.00 18.31 o 8 -1 1 363.76 435.24 21.56 o -8 0 1 856.31 900.62 30.29 o -7 0 1 36.98 34.03 10.40 o -6 0 1 319.94 321.22 16.30 o -5 0 1 2433.89 2276.17 54.15 o -4 0 1 3306.39 3470.88 76.82 o -3 0 1 7524.54 7495.23 232.35 o -2 0 1 25603.69 25258.63 509.12 o -1 0 1 9354.81 9330.98 281.37 o 0 0 1 327.73 14.83 3.89 o 1 0 1 3451.74 3643.03 91.10 o 2 0 1 2743.74 2816.20 61.59 o 3 0 1 1666.12 1536.65 37.15 o 4 0 1 1986.81 2093.29 39.26 o 5 0 1 554.88 537.43 19.72 o 6 0 1 1636.75 1669.56 62.96 o 7 0 1 62.89 56.69 11.60 o 8 0 1 145.03 158.16 18.38 o -8 1 1 61.99 56.93 12.84 o -7 1 1 1217.01 1283.89 36.45 o -6 1 1 23.63 19.46 14.90 o -5 1 1 4955.78 4678.08 81.66 o -4 1 1 40.74 51.60 5.63 o -3 1 1 3476.54 3727.05 82.18 o -2 1 1 34563.86 33930.52 688.61 o -1 1 1 336.80 340.19 7.75 o 0 1 1 7921.40 7655.36 128.29 o 1 1 1 11598.71 11630.71 212.86 o 2 1 1 80.40 97.71 8.15 o 3 1 1 3914.28 3745.42 81.23 o 4 1 1 1273.18 1260.70 33.16 o 5 1 1 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