#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:01:15 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180943 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/23/2202319.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_2202319_Fobs loop_ _publ_author_name 'Evans, Cameron' 'Farrugia, Louis J.' _publ_section_title ; Low temperature redetermination of the structure of [Ni(CO)(\h^5^-C~5~H~5~)]~2~ ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m510 _journal_page_last m511 _journal_volume 59 _journal_year 2003 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 76.776 _cell_angle_beta 81.112 _cell_angle_gamma 78.449 _cell_length_a 7.7498 _cell_length_b 10.8752 _cell_length_c 13.4942 _exptl_crystal_F_000 616.00 _reflns_d_resolution_high 0.7108 _cod_data_source_file bt6287Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' nicp in P -1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 312.62 _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 0.93 3.54 0.27 o 2 0 0 684.02 754.18 11.99 o 3 0 0 331.57 333.33 7.01 o 4 0 0 3.30 6.22 1.07 o 5 0 0 52.93 65.51 2.29 o 6 0 0 5833.91 5970.86 102.32 o 7 0 0 55.71 57.90 2.73 o 8 0 0 82.75 83.06 3.61 o 9 0 0 208.91 223.05 7.45 o 10 0 0 640.46 602.92 16.75 o -10 1 0 74.50 64.72 5.16 o -9 1 0 511.98 496.27 11.30 o -8 1 0 364.25 347.29 9.50 o -7 1 0 224.43 242.05 5.19 o -6 1 0 571.24 609.23 12.10 o -5 1 0 144.77 148.54 3.91 o -4 1 0 3870.95 3829.38 62.86 o -3 1 0 77.91 68.46 1.59 o -2 1 0 20.95 30.14 0.78 o -1 1 0 28443.60 31290.69 1415.12 o 0 1 0 76.53 67.38 1.11 o 1 1 0 11328.95 12665.46 353.55 o 2 1 0 8398.43 9315.50 294.71 o 3 1 0 127.58 124.16 2.69 o 4 1 0 762.58 800.80 15.36 o 5 1 0 14066.40 14847.85 306.24 o 6 1 0 7.24 7.30 1.36 o 7 1 0 1833.03 1853.19 33.25 o 8 1 0 114.80 119.77 3.99 o 9 1 0 345.13 351.21 7.80 o 10 1 0 10.34 11.77 4.75 o -10 2 0 446.49 424.54 13.16 o -9 2 0 1.97 10.37 4.23 o -8 2 0 94.99 92.24 4.04 o -7 2 0 2684.69 2686.40 49.43 o -6 2 0 17.54 21.05 1.96 o -5 2 0 87.18 77.42 2.19 o -4 2 0 1528.18 1411.63 31.03 o -3 2 0 2445.30 2595.88 51.57 o -2 2 0 1472.36 1467.54 25.89 o -1 2 0 17040.39 19008.54 623.94 o 0 2 0 7936.08 6968.53 168.71 o 1 2 0 19523.12 22747.71 440.49 o 2 2 0 132.42 118.41 2.77 o 3 2 0 11318.63 12050.67 185.97 o 4 2 0 4120.83 4105.51 76.16 o 5 2 0 61.09 62.37 2.53 o 6 2 0 5061.18 5274.32 96.95 o 7 2 0 84.65 92.64 3.30 o 8 2 0 0.44 2.39 2.60 o 9 2 0 2542.50 2595.58 48.57 o 10 2 0 274.41 248.37 6.79 o -10 3 0 166.18 145.36 5.87 o -9 3 0 107.82 93.23 5.84 o -8 3 0 3860.52 3930.89 84.02 o -7 3 0 42.34 50.89 3.27 o -6 3 0 179.63 184.68 4.63 o -5 3 0 94.04 83.68 2.74 o -4 3 0 214.58 227.72 5.86 o -3 3 0 770.72 789.63 15.16 o -2 3 0 5282.99 5130.36 103.65 o -1 3 0 1949.19 1902.02 30.37 o 0 3 0 15.02 22.27 0.65 o 1 3 0 25.04 30.08 0.85 o 2 3 0 2781.71 2722.99 46.71 o 3 3 0 489.48 472.68 10.55 o 4 3 0 172.18 189.38 4.62 o 5 3 0 1409.87 1466.69 29.69 o 6 3 0 46.34 59.47 2.90 o 7 3 0 59.68 57.74 2.59 o 8 3 0 5643.09 5958.24 120.64 o 9 3 0 135.02 138.63 5.97 o 10 3 0 4.03 6.99 3.69 o -9 4 0 1809.43 1814.78 45.71 o -8 4 0 110.23 106.98 5.32 o -7 4 0 3488.00 3648.41 76.65 o -6 4 0 16.41 15.01 2.64 o -5 4 0 278.83 261.05 7.28 o -4 4 0 13.96 19.18 1.24 o -3 4 0 6419.98 6301.18 108.96 o -2 4 0 39.92 57.77 1.46 o -1 4 0 3470.91 3398.21 56.28 o 0 4 0 460.93 470.66 8.09 o 1 4 0 339.03 300.66 6.47 o 2 4 0 211.08 225.56 4.48 o 3 4 0 153.96 157.36 6.25 o 4 4 0 258.20 319.25 6.75 o 5 4 0 793.80 817.49 15.92 o 6 4 0 31.56 39.41 3.15 o 7 4 0 2535.72 2615.06 49.07 o 8 4 0 270.24 275.44 5.94 o 9 4 0 324.85 357.74 7.16 o 10 4 0 10.47 8.55 3.98 o -9 5 0 67.83 67.40 4.15 o -8 5 0 1102.42 1122.82 22.48 o -7 5 0 578.87 576.07 11.97 o -6 5 0 5.72 8.11 2.47 o -5 5 0 2046.76 2036.85 41.71 o -4 5 0 3346.51 3146.98 57.43 o -3 5 0 476.78 482.49 9.41 o -2 5 0 12299.46 12034.92 212.01 o -1 5 0 726.78 673.13 11.02 o 0 5 0 4.96 11.82 0.87 o 1 5 0 1681.97 1558.41 24.08 o 2 5 0 2626.70 2430.72 48.93 o 3 5 0 50.04 44.58 1.98 o 4 5 0 6259.51 6227.95 114.71 o 5 5 0 211.63 197.30 4.48 o 6 5 0 22.31 25.14 2.43 o 7 5 0 416.28 435.48 8.57 o 8 5 0 681.29 687.25 12.70 o 9 5 0 112.15 116.18 4.12 o 10 5 0 177.08 154.10 5.54 o -8 6 0 25.47 23.52 3.38 o -7 6 0 8.40 8.63 3.06 o -6 6 0 2669.75 2781.52 67.61 o -5 6 0 24.87 27.70 2.22 o -4 6 0 94.78 86.52 3.18 o -3 6 0 3958.44 3897.79 63.82 o -2 6 0 952.15 938.59 14.95 o -1 6 0 336.05 318.23 5.36 o 0 6 0 7537.48 7245.29 117.19 o 1 6 0 2788.81 2672.25 53.63 o 2 6 0 325.11 329.45 6.10 o 3 6 0 6868.72 6726.27 121.88 o 4 6 0 104.48 85.70 2.67 o 5 6 0 991.55 994.43 18.26 o 6 6 0 935.24 913.51 18.13 o 7 6 0 12.65 17.51 2.87 o 8 6 0 34.55 41.61 3.25 o 9 6 0 754.10 755.84 13.45 o 10 6 0 73.17 74.79 4.33 o -8 7 0 9.63 6.54 4.19 o -7 7 0 309.16 338.26 7.79 o -6 7 0 3.54 6.76 2.91 o -5 7 0 42.08 51.07 2.66 o -4 7 0 40.55 41.86 2.05 o -3 7 0 6.00 7.09 1.46 o -2 7 0 115.45 129.70 3.37 o -1 7 0 6385.67 6415.93 106.15 o 0 7 0 426.09 417.94 7.04 o 1 7 0 2751.57 2551.96 48.51 o 2 7 0 581.89 562.52 11.45 o 3 7 0 110.43 98.09 2.54 o 4 7 0 1528.68 1476.61 26.14 o 5 7 0 4009.95 4019.20 76.18 o 6 7 0 511.24 513.59 10.07 o 7 7 0 1234.55 1202.88 22.06 o 8 7 0 501.16 490.94 11.24 o 9 7 0 29.77 23.49 3.74 o 10 7 0 375.34 359.40 11.34 o -7 8 0 79.58 78.73 4.73 o -6 8 0 144.48 153.93 5.49 o -5 8 0 369.65 382.33 10.23 o -4 8 0 1044.05 1121.34 19.81 o -3 8 0 0.27 2.86 1.96 o -2 8 0 1229.53 1275.89 20.76 o -1 8 0 622.61 648.57 10.99 o 0 8 0 1913.25 2017.77 38.43 o 1 8 0 7.31 7.86 1.31 o 2 8 0 203.42 194.75 5.23 o 3 8 0 126.00 123.86 3.88 o 4 8 0 2962.92 3000.78 53.92 o 5 8 0 826.85 814.04 14.63 o 6 8 0 2555.16 2530.86 44.80 o 7 8 0 72.82 76.23 3.51 o 8 8 0 30.80 46.65 4.48 o 9 8 0 89.04 101.32 4.95 o -7 9 0 386.06 380.68 9.42 o -6 9 0 9.49 14.28 4.26 o -5 9 0 1566.30 1629.76 32.24 o -4 9 0 6.29 7.29 2.76 o -3 9 0 77.50 85.96 2.69 o -2 9 0 6.85 11.85 1.90 o -1 9 0 176.82 203.48 4.33 o 0 9 0 106.05 103.28 2.77 o 1 9 0 240.50 229.22 5.20 o 2 9 0 418.14 436.52 10.16 o 3 9 0 12.77 15.84 2.19 o 4 9 0 951.12 943.66 18.39 o 5 9 0 2484.50 2468.41 49.15 o 6 9 0 2.89 8.46 3.33 o 7 9 0 12.95 13.47 3.20 o 8 9 0 39.97 33.62 4.35 o 9 9 0 404.35 352.11 8.33 o -6 10 0 991.45 989.51 19.82 o -5 10 0 227.94 241.26 6.23 o -4 10 0 514.66 554.07 12.15 o -3 10 0 1307.58 1347.98 23.63 o -2 10 0 203.75 205.78 4.65 o -1 10 0 874.74 876.94 16.27 o 0 10 0 2132.55 2150.23 42.46 o 1 10 0 782.46 826.42 19.64 o 2 10 0 2.97 10.03 2.76 o 3 10 0 428.20 443.59 11.74 o 4 10 0 400.43 427.18 9.67 o 5 10 0 534.76 521.49 10.78 o 6 10 0 5.84 9.08 3.45 o 7 10 0 729.15 728.85 15.06 o 8 10 0 38.84 30.94 3.92 o 9 10 0 0.38 2.96 4.60 o -5 11 0 101.39 92.07 5.43 o -4 11 0 1056.72 1071.08 21.19 o -3 11 0 342.22 372.98 7.90 o -2 11 0 2300.49 2382.14 50.03 o -1 11 0 911.29 909.04 20.35 o 0 11 0 14.90 10.03 2.97 o 1 11 0 600.02 598.06 16.35 o 2 11 0 1118.41 1173.06 26.67 o 3 11 0 97.94 105.96 4.32 o 4 11 0 2080.21 2132.42 45.54 o 5 11 0 1.58 -0.64 11.43 o 6 11 0 414.27 415.71 10.39 o 7 11 0 157.64 149.89 6.18 o 8 11 0 20.70 11.38 4.79 o -4 12 0 145.21 140.50 5.20 o -3 12 0 2101.56 2087.79 48.50 o -2 12 0 289.24 281.93 8.57 o -1 12 0 1.89 8.16 2.88 o 0 12 0 106.06 106.83 4.93 o 1 12 0 1501.31 1564.61 37.90 o 2 12 0 328.74 353.92 10.29 o 3 12 0 4351.43 4549.47 118.41 o 4 12 0 56.06 52.62 4.38 o 5 12 0 26.03 25.15 4.87 o 6 12 0 80.19 77.22 6.61 o 7 12 0 27.90 29.84 6.62 o -3 13 0 208.56 191.82 9.01 o -2 13 0 177.66 179.94 8.17 o -1 13 0 799.55 770.49 25.79 o 0 13 0 68.31 66.25 5.02 o 1 13 0 23.95 26.64 4.33 o 2 13 0 2537.18 2505.93 69.18 o 3 13 0 173.56 176.81 8.70 o 4 13 0 605.38 579.23 13.29 o 5 13 0 265.03 259.03 7.76 o 6 13 0 13.99 11.44 5.06 o -1 14 0 1.72 5.95 4.41 o 0 14 0 96.39 99.14 6.00 o 1 14 0 181.50 185.85 9.44 o 2 14 0 348.39 343.34 16.60 o 3 14 0 651.20 671.06 21.57 o 4 14 0 428.80 436.10 11.19 o 5 14 0 12.60 4.21 5.77 o -4 -14 1 300.64 296.88 8.90 o -3 -14 1 191.33 199.42 8.04 o -2 -14 1 267.52 269.14 9.93 o -1 -14 1 427.31 383.64 12.42 o 0 -14 1 183.49 178.17 11.20 o 1 -14 1 900.89 846.11 31.59 o -6 -13 1 166.09 143.57 6.79 o -5 -13 1 47.54 49.64 5.12 o -4 -13 1 90.75 93.03 5.85 o -3 -13 1 780.58 755.11 19.66 o -2 -13 1 15.90 27.26 4.50 o -1 -13 1 205.60 203.49 8.27 o 0 -13 1 1149.83 1189.17 34.00 o 1 -13 1 261.41 271.73 10.35 o 2 -13 1 0.11 0.06 3.81 o 3 -13 1 623.39 567.63 21.74 o -7 -12 1 75.24 80.92 6.58 o -6 -12 1 198.59 180.27 6.57 o -5 -12 1 7.34 12.99 4.86 o -4 -12 1 229.99 247.55 7.26 o -3 -12 1 336.36 352.24 8.40 o -2 -12 1 162.30 164.22 6.41 o -1 -12 1 506.06 506.01 16.22 o 0 -12 1 54.74 50.01 4.05 o 1 -12 1 48.76 45.19 4.55 o 2 -12 1 2025.66 2100.16 48.20 o 3 -12 1 56.25 41.15 3.61 o 4 -12 1 395.49 441.20 13.46 o -8 -11 1 124.26 114.93 6.18 o -7 -11 1 1151.54 1155.06 31.12 o -6 -11 1 7.36 11.34 3.85 o -5 -11 1 18.31 16.68 4.09 o -4 -11 1 4.92 9.83 3.34 o -3 -11 1 47.11 44.11 3.68 o -2 -11 1 112.81 120.26 4.59 o -1 -11 1 854.18 808.64 21.33 o 0 -11 1 70.19 61.26 2.98 o 1 -11 1 1391.29 1426.26 27.18 o 2 -11 1 492.87 469.60 11.07 o 3 -11 1 1256.04 1323.87 21.53 o 4 -11 1 76.19 68.95 3.71 o 5 -11 1 0.38 2.39 4.22 o -8 -10 1 1652.08 1578.76 34.28 o -7 -10 1 211.57 203.39 6.05 o -6 -10 1 80.57 72.59 4.59 o -5 -10 1 1013.95 1008.07 22.70 o -4 -10 1 133.42 126.44 4.39 o -3 -10 1 773.46 762.39 16.18 o -2 -10 1 3368.55 3530.59 74.20 o -1 -10 1 119.94 124.86 3.72 o 0 -10 1 25.66 30.77 2.33 o 1 -10 1 38.49 34.96 2.16 o 2 -10 1 788.37 810.25 15.97 o 3 -10 1 16.74 15.82 2.44 o 4 -10 1 312.29 313.42 8.13 o 5 -10 1 3.22 4.52 3.71 o 6 -10 1 104.34 114.27 6.17 o -9 -9 1 489.49 481.15 10.82 o -8 -9 1 59.65 57.64 4.53 o -7 -9 1 326.16 323.85 7.82 o -6 -9 1 2399.23 2411.26 52.07 o -5 -9 1 103.18 107.79 4.78 o -4 -9 1 647.79 637.83 14.20 o -3 -9 1 2190.35 2261.63 42.88 o -2 -9 1 158.32 152.06 4.53 o -1 -9 1 423.70 397.78 9.72 o 0 -9 1 5932.31 6248.29 113.92 o 1 -9 1 358.94 347.41 6.11 o 2 -9 1 296.09 316.30 6.57 o 3 -9 1 745.82 753.80 14.62 o 4 -9 1 17.87 20.68 2.79 o 5 -9 1 95.25 79.58 3.95 o 6 -9 1 60.82 63.07 4.45 o 7 -9 1 325.99 327.54 9.81 o -9 -8 1 222.57 223.74 8.06 o -8 -8 1 212.79 202.89 5.36 o -7 -8 1 1225.53 1220.02 22.50 o -6 -8 1 68.45 70.26 3.58 o -5 -8 1 2866.63 2917.03 55.47 o -4 -8 1 192.18 194.66 4.80 o -3 -8 1 37.18 44.11 2.05 o -2 -8 1 282.85 310.85 7.66 o -1 -8 1 6028.14 6063.73 120.12 o 0 -8 1 841.52 863.54 17.17 o 1 -8 1 4322.26 4332.54 72.26 o 2 -8 1 368.79 352.06 6.00 o 3 -8 1 280.91 296.18 6.00 o 4 -8 1 965.46 998.35 18.49 o 5 -8 1 574.04 624.93 12.10 o 6 -8 1 548.00 571.03 11.94 o 7 -8 1 652.01 604.06 14.57 o -10 -7 1 424.23 388.06 12.03 o -9 -7 1 21.34 20.02 3.81 o -8 -7 1 0.41 3.35 3.20 o -7 -7 1 0.58 -0.78 10.81 o -6 -7 1 2761.73 2779.45 51.27 o -5 -7 1 105.75 116.35 4.24 o -4 -7 1 418.09 394.08 7.36 o -3 -7 1 236.82 254.77 5.13 o -2 -7 1 1036.31 1052.54 18.86 o -1 -7 1 259.36 275.49 6.47 o 0 -7 1 11625.36 11967.16 262.00 o 1 -7 1 542.93 578.94 9.60 o 2 -7 1 285.73 289.32 6.24 o 3 -7 1 80.78 88.85 2.25 o 4 -7 1 1640.27 1686.98 28.89 o 5 -7 1 2.89 6.01 2.15 o 6 -7 1 2549.58 2584.60 53.80 o 7 -7 1 14.05 16.31 4.32 o 8 -7 1 17.51 16.83 4.52 o -10 -6 1 8.61 -0.06 13.94 o -9 -6 1 406.90 419.86 9.20 o -8 -6 1 387.50 381.86 8.73 o -7 -6 1 598.70 607.36 11.17 o -6 -6 1 190.75 205.37 4.52 o -5 -6 1 347.61 361.37 8.29 o -4 -6 1 259.52 248.02 5.12 o -3 -6 1 2858.04 2859.96 48.23 o -2 -6 1 1078.94 1147.44 21.71 o -1 -6 1 10283.92 10210.37 207.28 o 0 -6 1 111.49 104.80 2.16 o 1 -6 1 414.08 443.73 7.98 o 2 -6 1 677.21 691.68 11.59 o 3 -6 1 117.67 107.23 2.59 o 4 -6 1 575.12 592.44 12.04 o 5 -6 1 6238.14 6420.69 129.49 o 6 -6 1 106.64 115.81 4.06 o 7 -6 1 978.69 986.98 21.19 o 8 -6 1 148.31 135.99 5.26 o -10 -5 1 21.22 23.08 4.01 o -9 -5 1 873.39 894.92 15.94 o -8 -5 1 129.47 122.15 3.85 o -7 -5 1 4082.84 4186.49 76.51 o -6 -5 1 2133.34 2103.30 40.43 o -5 -5 1 92.89 108.25 3.79 o -4 -5 1 1623.01 1529.91 27.88 o -3 -5 1 88.98 112.71 3.20 o -2 -5 1 1421.06 1407.96 24.51 o -1 -5 1 2585.30 2558.19 40.94 o 0 -5 1 9.22 16.83 0.94 o 1 -5 1 2402.47 2393.72 43.52 o 2 -5 1 1780.57 1866.65 30.72 o 3 -5 1 2580.44 2401.84 39.26 o 4 -5 1 4160.95 4269.46 81.86 o 5 -5 1 6.77 9.12 1.85 o 6 -5 1 748.42 774.91 21.46 o 7 -5 1 540.53 571.19 15.27 o 8 -5 1 15.02 11.16 3.41 o 9 -5 1 363.86 323.83 11.11 o -10 -4 1 278.82 274.58 9.05 o -9 -4 1 4.53 6.18 3.31 o -8 -4 1 5188.85 5306.47 106.86 o -7 -4 1 3.57 8.87 2.22 o -6 -4 1 629.35 623.10 12.01 o -5 -4 1 1651.53 1646.93 30.98 o -4 -4 1 180.05 195.73 4.63 o -3 -4 1 1239.31 1455.58 25.31 o -2 -4 1 12296.14 12525.81 229.34 o -1 -4 1 306.78 298.98 5.19 o 0 -4 1 202.86 197.94 3.87 o 1 -4 1 2386.33 2279.24 40.56 o 2 -4 1 1650.26 1615.42 29.22 o 3 -4 1 19.71 35.27 1.32 o 4 -4 1 1121.91 1073.53 20.09 o 5 -4 1 560.06 562.13 10.46 o 6 -4 1 87.88 98.80 4.29 o 7 -4 1 124.09 120.60 4.68 o 8 -4 1 1465.89 1493.33 29.96 o 9 -4 1 82.63 80.80 4.93 o -10 -3 1 16.23 11.41 4.42 o -9 -3 1 3536.57 3700.60 70.88 o -8 -3 1 58.25 62.71 3.31 o -7 -3 1 285.68 305.25 6.72 o -6 -3 1 355.37 394.67 7.96 o -5 -3 1 330.16 328.16 7.59 o -4 -3 1 502.56 552.02 11.67 o -3 -3 1 22053.55 22836.44 633.73 o -2 -3 1 37.69 44.79 1.42 o -1 -3 1 1154.15 1170.90 18.65 o 0 -3 1 979.44 995.02 16.38 o 1 -3 1 3396.44 3369.92 60.56 o 2 -3 1 119.94 150.11 2.87 o 3 -3 1 11352.64 11403.37 206.68 o 4 -3 1 1078.25 1061.70 18.24 o 5 -3 1 2053.17 2027.75 39.43 o 6 -3 1 542.71 512.91 11.35 o 7 -3 1 1658.27 1670.66 42.22 o 8 -3 1 7.69 16.31 3.23 o 9 -3 1 108.60 120.16 6.42 o 10 -3 1 124.31 120.91 7.11 o -10 -2 1 219.22 206.15 6.24 o -9 -2 1 24.56 34.52 3.55 o -8 -2 1 737.64 738.40 16.00 o -7 -2 1 288.68 298.20 6.44 o -6 -2 1 110.79 129.51 4.02 o -5 -2 1 1129.58 1143.67 20.39 o -4 -2 1 11498.10 11965.82 226.57 o -3 -2 1 32.73 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