#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2012185.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_2012185_Fobs loop_ _publ_author_name 'Woodward, Jonathan D.' 'Backov, R\'enal' 'Abboud, Khalil A.' 'Talham, Daniel R.' _publ_section_title ; [Ni(terpy)(H~2~O)]-trans-[Ni-(\m-CN)~2~-(CN)~2~]~n~, a one-dimensional linear tetracyanonickelate chain ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1027 _journal_page_last 1029 _journal_volume 57 _journal_year 2001 _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 97.076 _cell_angle_gamma 90.000 _cell_length_a 15.5712 _cell_length_b 11.5546 _cell_length_c 11.2428 _exptl_crystal_F_000 960.00 _reflns_d_resolution_high 0.7699 _[local]_cod_data_source_file da1188Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' c2c in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 345.82 _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 2 0 0 6077.39 5705.04 130.73 o 4 0 0 5193.23 4701.88 90.38 o 6 0 0 7813.29 8001.89 151.44 o 8 0 0 16670.06 16220.61 437.81 o 10 0 0 366.30 320.36 24.58 o 12 0 0 19284.29 18784.58 352.04 o 14 0 0 188.33 214.83 28.15 o 16 0 0 6665.82 6950.80 150.43 o 18 0 0 333.69 343.08 37.37 o 20 0 0 3607.08 3683.98 100.72 o 1 1 0 11474.27 10673.83 485.55 o 3 1 0 2741.26 3084.09 42.97 o 5 1 0 168.46 202.15 9.89 o 7 1 0 1564.33 1622.22 26.08 o 9 1 0 496.61 528.49 19.39 o 11 1 0 109.64 143.94 16.67 o 13 1 0 5.18 5.93 24.12 o 15 1 0 28.00 13.95 28.24 o 17 1 0 25.12 7.49 20.63 o 19 1 0 64.06 90.47 24.22 o 0 2 0 79681.09 78094.75 1958.08 o 2 2 0 4672.08 4545.95 86.35 o 4 2 0 8412.54 8121.96 178.31 o 6 2 0 716.13 705.26 18.45 o 8 2 0 16490.25 16114.55 237.82 o 10 2 0 1950.94 2142.37 39.29 o 12 2 0 15156.54 15627.59 209.86 o 14 2 0 640.29 646.00 37.50 o 16 2 0 5897.63 5766.78 92.01 o 18 2 0 152.29 166.58 23.51 o 1 3 0 0.10 -6.24 10.19 o 3 3 0 1423.43 1459.46 36.50 o 5 3 0 0.36 -7.60 12.22 o 7 3 0 411.22 412.31 17.13 o 9 3 0 9.77 -9.59 11.21 o 11 3 0 477.85 485.91 25.76 o 13 3 0 495.75 464.07 21.95 o 15 3 0 32.85 26.72 17.92 o 17 3 0 62.03 51.58 20.67 o 19 3 0 71.83 115.63 33.97 o 0 4 0 39951.41 40392.38 1020.95 o 2 4 0 20.10 31.09 17.58 o 4 4 0 9276.77 9020.51 170.36 o 6 4 0 153.37 127.39 14.56 o 8 4 0 18466.05 17934.87 330.63 o 10 4 0 762.87 798.04 27.56 o 12 4 0 8545.19 8242.20 254.03 o 14 4 0 111.40 106.80 26.17 o 16 4 0 2831.92 2900.66 93.65 o 18 4 0 468.92 430.11 56.57 o 1 5 0 831.80 1016.84 32.24 o 3 5 0 36.48 61.23 18.68 o 5 5 0 34.07 6.39 41.61 o 7 5 0 115.99 130.29 14.37 o 9 5 0 722.20 811.76 23.43 o 11 5 0 92.33 108.82 19.31 o 13 5 0 77.64 73.67 20.77 o 15 5 0 71.01 80.41 23.14 o 17 5 0 68.28 67.78 30.94 o 0 6 0 63155.06 67508.01 1704.98 o 2 6 0 363.67 420.36 19.96 o 4 6 0 6644.54 5711.84 115.57 o 6 6 0 472.62 419.11 27.47 o 8 6 0 17049.34 16653.36 220.37 o 10 6 0 18.33 29.64 24.37 o 12 6 0 10714.89 10396.85 301.81 o 14 6 0 18.34 30.52 20.54 o 16 6 0 1946.16 1998.56 65.42 o 18 6 0 245.75 215.99 36.13 o 1 7 0 406.64 341.70 25.81 o 3 7 0 1.66 -22.36 26.19 o 5 7 0 407.57 409.09 26.83 o 7 7 0 1653.09 1648.80 51.85 o 9 7 0 415.00 491.93 25.77 o 11 7 0 3.91 -4.08 19.19 o 13 7 0 38.53 21.87 25.48 o 15 7 0 8.51 -33.09 26.15 o 17 7 0 177.34 119.04 38.10 o 0 8 0 16576.97 16177.01 428.29 o 2 8 0 413.13 446.90 38.10 o 4 8 0 7880.22 7890.74 128.65 o 6 8 0 25.97 10.45 44.61 o 8 8 0 2501.60 2428.23 53.59 o 10 8 0 81.46 139.89 34.04 o 12 8 0 3869.78 3752.51 75.60 o 14 8 0 1027.32 1031.90 55.43 o 1 9 0 26.53 6.37 26.97 o 3 9 0 60.24 48.48 27.05 o 5 9 0 219.17 197.03 29.53 o 7 9 0 1202.38 1168.72 28.09 o 9 9 0 297.25 360.86 26.08 o 11 9 0 3.40 -23.99 28.51 o 13 9 0 3.99 51.93 32.73 o 15 9 0 28.60 44.97 47.26 o 0 10 0 9022.45 9014.18 257.13 o 2 10 0 640.93 583.33 34.99 o 4 10 0 4827.57 4863.16 110.12 o 6 10 0 1760.69 1709.20 44.33 o 8 10 0 3970.08 3986.46 88.50 o 10 10 0 4.75 28.82 27.50 o 12 10 0 3672.70 3823.97 144.23 o 14 10 0 15.60 8.16 50.13 o 1 11 0 443.67 529.41 38.63 o 3 11 0 52.05 35.00 28.43 o 5 11 0 123.23 111.93 32.26 o 7 11 0 71.56 75.06 22.04 o 9 11 0 58.51 92.38 35.10 o 11 11 0 114.82 87.22 48.84 o 13 11 0 2.69 -8.31 49.98 o 0 12 0 4928.36 4949.62 165.29 o 2 12 0 35.40 8.49 52.06 o 4 12 0 3362.45 3414.84 98.76 o 6 12 0 360.40 271.95 88.87 o 8 12 0 3052.86 2944.82 131.05 o 10 12 0 0.01 -66.38 44.26 o 12 12 0 2084.09 2092.10 109.28 o 1 13 0 120.62 138.50 85.50 o 3 13 0 7.77 -25.04 72.54 o 5 13 0 19.13 -14.91 38.08 o 7 13 0 50.20 39.29 38.82 o 9 13 0 0.74 38.91 40.15 o 0 14 0 1058.16 1095.09 81.49 o 2 14 0 0.06 -24.63 32.03 o 4 14 0 1236.45 1260.15 72.53 o 6 14 0 41.68 74.77 34.13 o -19 1 1 3510.25 3383.72 76.95 o -17 1 1 132.32 100.81 21.37 o -15 1 1 6843.41 6902.33 104.25 o -13 1 1 160.94 225.81 58.65 o -11 1 1 15012.00 14654.90 201.53 o -9 1 1 70.68 85.00 10.60 o -7 1 1 17511.32 17003.92 178.47 o -5 1 1 4968.55 5128.47 56.41 o -3 1 1 84110.62 84143.63 943.39 o -1 1 1 5570.36 5419.79 70.05 o 1 1 1 36119.07 36192.01 406.31 o 3 1 1 701.66 771.23 12.77 o 5 1 1 8278.89 7791.40 92.02 o 7 1 1 630.53 635.61 13.55 o 9 1 1 35465.58 35275.38 451.73 o 11 1 1 177.04 183.17 17.66 o 13 1 1 9221.40 9208.63 131.08 o 15 1 1 174.74 174.81 23.11 o 17 1 1 2931.73 3046.52 59.21 o 19 1 1 77.60 99.12 28.38 o -20 2 1 262.93 284.26 39.24 o -18 2 1 71.61 117.65 35.66 o -16 2 1 32.55 34.41 19.16 o -14 2 1 158.97 154.74 21.64 o -12 2 1 196.41 229.36 27.80 o -10 2 1 1153.19 1164.23 30.97 o -8 2 1 46.00 62.40 17.96 o -6 2 1 19.38 7.79 9.59 o -4 2 1 11560.77 11889.73 137.10 o -2 2 1 3317.48 3464.13 62.39 o 0 2 1 81.13 41.71 7.65 o 2 2 1 15573.68 15925.84 202.91 o 4 2 1 0.10 -2.96 9.18 o 6 2 1 302.88 294.71 21.75 o 8 2 1 19.57 38.79 23.08 o 10 2 1 593.27 678.31 22.72 o 12 2 1 1.68 40.65 16.73 o 14 2 1 44.10 45.95 17.72 o 16 2 1 411.95 484.11 25.39 o 18 2 1 40.77 28.09 22.87 o -19 3 1 3256.57 2999.90 88.40 o -17 3 1 106.98 68.71 29.72 o -15 3 1 3588.25 3481.04 132.22 o -13 3 1 593.39 599.12 23.00 o -11 3 1 6649.66 6676.24 127.80 o -9 3 1 931.23 912.52 23.30 o -7 3 1 22756.53 23035.45 295.75 o -5 3 1 896.43 924.40 19.84 o -3 3 1 7719.93 7322.24 112.58 o -1 3 1 1074.64 1188.59 19.56 o 1 3 1 49513.11 50077.42 965.36 o 3 3 1 9647.90 10362.12 191.11 o 5 3 1 9020.79 8421.48 100.53 o 7 3 1 968.28 984.30 19.94 o 9 3 1 10130.43 9975.08 109.35 o 11 3 1 220.18 200.80 18.04 o 13 3 1 6632.18 6676.14 116.59 o 15 3 1 0.02 -14.45 19.93 o 17 3 1 1955.66 1846.65 46.21 o 19 3 1 85.63 82.96 24.65 o -18 4 1 16.88 52.93 30.97 o -16 4 1 0.09 6.57 27.41 o -14 4 1 71.50 61.94 20.53 o -12 4 1 0.12 -27.65 18.44 o -10 4 1 772.94 917.21 23.95 o -8 4 1 1634.00 1822.59 33.09 o -6 4 1 389.24 455.76 25.53 o -4 4 1 545.84 534.12 19.51 o -2 4 1 2645.71 2886.39 61.46 o 0 4 1 804.43 935.81 29.20 o 2 4 1 1756.80 1885.32 39.30 o 4 4 1 47.54 38.43 22.92 o 6 4 1 5004.59 5504.97 90.08 o 8 4 1 35.58 44.55 12.21 o 10 4 1 308.20 252.65 18.12 o 12 4 1 157.88 169.80 28.80 o 14 4 1 1.75 -14.93 21.94 o 16 4 1 11.01 26.63 19.80 o 18 4 1 299.61 274.90 32.22 o -19 5 1 2131.19 2076.75 96.82 o -17 5 1 581.29 596.54 41.07 o -15 5 1 5500.61 5171.07 456.49 o -13 5 1 247.54 255.97 26.54 o -11 5 1 12835.86 12273.11 258.28 o -9 5 1 388.17 373.47 17.56 o -7 5 1 18749.41 18440.54 240.49 o -5 5 1 1243.42 1282.98 31.09 o -3 5 1 33140.59 33424.91 602.27 o -1 5 1 6144.48 6876.77 108.25 o 1 5 1 47663.10 48663.13 870.27 o 3 5 1 173.37 206.48 34.80 o 5 5 1 22464.76 22312.66 423.19 o 7 5 1 110.01 133.01 16.65 o 9 5 1 16737.58 16020.37 365.17 o 11 5 1 1100.23 1143.72 36.85 o 13 5 1 5361.86 5329.96 117.77 o 15 5 1 9.83 57.88 36.56 o 17 5 1 3660.42 3570.25 88.37 o -18 6 1 92.25 85.55 70.25 o -16 6 1 14.53 -36.43 27.90 o -14 6 1 30.58 29.28 36.59 o -12 6 1 1572.56 1682.39 86.14 o -10 6 1 718.84 679.77 24.27 o -8 6 1 92.38 97.60 16.61 o -6 6 1 89.57 79.47 17.83 o -4 6 1 858.83 950.14 27.97 o -2 6 1 16.13 62.47 16.40 o 0 6 1 370.66 480.97 25.65 o 2 6 1 2.28 -4.23 14.82 o 4 6 1 1409.23 1485.74 42.22 o 6 6 1 323.55 381.80 26.77 o 8 6 1 1653.17 1634.84 33.65 o 10 6 1 394.63 310.04 22.64 o 12 6 1 366.77 351.73 23.89 o 14 6 1 119.79 94.14 22.27 o 16 6 1 156.05 153.18 41.33 o 18 6 1 13.89 -54.57 50.41 o -17 7 1 79.84 117.03 35.81 o -15 7 1 4352.81 4004.30 157.91 o -13 7 1 433.70 467.85 33.01 o -11 7 1 9668.16 9544.02 198.78 o -9 7 1 70.61 102.71 23.64 o -7 7 1 11333.68 10798.10 171.83 o -5 7 1 166.75 216.97 20.25 o -3 7 1 8190.12 7510.44 121.25 o -1 7 1 52.44 7.03 23.65 o 1 7 1 17483.14 16972.33 410.62 o 3 7 1 35.86 71.99 16.68 o 5 7 1 8789.74 8345.86 383.07 o 7 7 1 646.80 653.35 33.86 o 9 7 1 16591.81 16543.16 270.56 o 11 7 1 495.96 519.30 26.80 o 13 7 1 4031.35 4190.09 126.36 o 15 7 1 108.74 116.78 30.92 o -16 8 1 114.78 143.08 32.44 o -14 8 1 1044.00 983.61 69.39 o -12 8 1 122.00 106.44 27.37 o -10 8 1 1.61 -11.59 18.79 o -8 8 1 179.10 272.09 66.16 o -6 8 1 301.24 329.36 38.26 o -4 8 1 0.87 -25.03 16.69 o -2 8 1 94.51 101.79 24.47 o 0 8 1 65.36 32.50 25.43 o 2 8 1 140.60 221.33 27.21 o 4 8 1 921.75 965.24 32.19 o 6 8 1 58.52 69.67 27.93 o 8 8 1 568.20 589.66 27.58 o 10 8 1 502.91 524.34 28.54 o 12 8 1 448.08 407.35 29.57 o 14 8 1 90.13 89.41 31.20 o 16 8 1 261.46 313.08 51.85 o -15 9 1 942.18 939.61 122.81 o -13 9 1 464.23 433.67 36.55 o -11 9 1 800.52 714.66 100.83 o -9 9 1 15.23 -2.73 21.90 o -7 9 1 8210.24 8136.61 162.37 o -5 9 1 152.55 139.91 19.56 o -3 9 1 4814.39 4813.15 105.96 o -1 9 1 89.11 34.75 62.52 o 1 9 1 11715.58 11677.30 441.03 o 3 9 1 0.00 -10.33 26.06 o 5 9 1 2180.58 2215.88 49.42 o 7 9 1 344.17 315.44 20.45 o 9 9 1 1765.17 1779.75 63.61 o 11 9 1 583.41 583.75 63.81 o 13 9 1 2520.42 2736.52 79.19 o 15 9 1 66.47 71.32 49.27 o -14 10 1 105.96 121.31 34.48 o -12 10 1 10.63 -9.55 29.92 o -10 10 1 466.13 405.28 50.32 o -8 10 1 661.97 587.71 31.89 o -6 10 1 24.54 47.52 19.51 o -4 10 1 107.36 102.48 24.30 o -2 10 1 39.92 15.20 26.57 o 0 10 1 10.28 13.14 32.18 o 2 10 1 2.07 59.14 28.28 o 4 10 1 67.19 86.78 29.72 o 6 10 1 1032.99 1049.52 35.11 o 8 10 1 111.82 165.15 31.92 o 10 10 1 0.45 -44.85 30.18 o 12 10 1 165.53 162.27 53.56 o 14 10 1 9.19 23.77 50.56 o -13 11 1 29.64 -65.74 51.13 o -11 11 1 2354.03 2493.89 97.82 o -9 11 1 329.08 307.47 21.87 o -7 11 1 5277.62 5233.01 112.72 o -5 11 1 0.10 -36.53 24.35 o -3 11 1 2498.60 2727.64 74.55 o -1 11 1 267.21 263.08 41.99 o 1 11 1 5841.28 6242.49 347.00 o 3 11 1 551.08 471.79 36.31 o 5 11 1 4273.33 4279.50 106.31 o 7 11 1 1.97 -18.88 31.12 o 9 11 1 3161.95 3270.03 109.86 o 11 11 1 71.87 128.47 51.70 o 13 11 1 1728.98 1606.70 93.96 o -12 12 1 73.42 -79.92 53.28 o -10 12 1 255.08 279.43 53.71 o -8 12 1 33.40 53.04 23.97 o -6 12 1 42.14 56.93 46.33 o -4 12 1 573.64 577.37 33.93 o -2 12 1 31.27 54.02 27.65 o 0 12 1 206.52 178.82 30.02 o 2 12 1 688.12 678.20 44.56 o 4 12 1 0.73 30.23 34.30 o 6 12 1 95.70 103.55 35.34 o 8 12 1 399.95 330.08 33.16 o 10 12 1 62.55 75.05 47.98 o -9 13 1 27.08 86.27 38.74 o -7 13 1 2280.40 2195.55 116.41 o -5 13 1 26.57 23.67 36.94 o -3 13 1 709.11 701.01 38.61 o -1 13 1 2.09 53.39 37.92 o 1 13 1 3216.30 2943.98 86.74 o 3 13 1 6.61 -39.68 37.09 o 5 13 1 1536.97 1571.09 63.14 o 7 13 1 1.95 63.49 32.78 o 9 13 1 1612.64 1604.11 84.94 o -6 14 1 78.58 125.04 76.91 o -4 14 1 0.68 198.65 61.87 o -2 14 1 12.15 107.19 42.73 o 0 14 1 50.12 72.47 55.78 o 2 14 1 52.15 104.16 133.34 o 4 14 1 123.10 156.46 63.66 o 6 14 1 31.96 61.13 33.95 o -20 0 2 78.91 12.75 49.70 o -18 0 2 4285.01 4344.26 106.67 o -16 0 2 981.60 881.54 72.47 o -14 0 2 8282.54 8304.63 169.77 o -12 0 2 1070.00 1099.32 46.26 o -10 0 2 17492.72 16993.87 255.13 o -8 0 2 833.41 847.20 29.85 o -6 0 2 69488.53 71441.92 1051.43 o -4 0 2 90932.35 94737.27 1681.08 o -2 0 2 113699.07 115016.10 2037.86 o 0 0 2 939.97 1001.98 17.01 o 2 0 2 77862.09 76865.25 1874.19 o 4 0 2 54.71 140.40 21.65 o 6 0 2 23590.78 23880.29 351.33 o 8 0 2 1992.82 2176.08 70.97 o 10 0 2 16092.24 15973.67 351.77 o 12 0 2 446.83 454.89 31.53 o 14 0 2 9807.56 9896.39 200.12 o 16 0 2 2.33 4.66 28.11 o 18 0 2 6372.87 6754.44 152.78 o -19 1 2 0.01 -37.02 31.64 o -17 1 2 3.54 20.60 22.68 o -15 1 2 22.69 12.33 17.41 o -13 1 2 555.55 556.96 22.78 o -11 1 2 2.99 31.72 19.39 o -9 1 2 10.69 18.38 14.62 o -7 1 2 894.72 910.59 16.06 o -5 1 2 17066.80 18679.15 213.24 o -3 1 2 18152.40 18592.68 376.55 o -1 1 2 4335.75 4246.78 50.13 o 1 1 2 1395.16 1581.86 21.30 o 3 1 2 501.62 433.89 15.25 o 5 1 2 6225.42 6726.64 73.33 o 7 1 2 83.70 134.00 11.11 o 9 1 2 12.56 66.59 16.64 o 11 1 2 34.63 31.45 17.07 o 13 1 2 250.60 254.46 20.03 o 15 1 2 37.12 20.58 19.40 o 17 1 2 958.07 889.89 32.37 o 19 1 2 39.96 71.25 36.69 o -20 2 2 26.01 14.25 52.78 o -18 2 2 3905.52 3742.53 99.40 o -16 2 2 774.06 745.53 40.07 o -14 2 2 8283.30 8336.57 185.45 o -12 2 2 313.12 299.16 31.29 o -10 2 2 14110.26 14249.29 167.33 o -8 2 2 1113.77 1097.63 20.14 o -6 2 2 24987.08 23964.70 273.29 o -4 2 2 416.36 508.69 12.58 o -2 2 2 2336.59 2253.12 51.20 o 0 2 2 4995.32 4808.14 73.04 o 2 2 2 64625.02 64619.32 726.07 o 4 2 2 2776.82 2986.71 52.74 o 6 2 2 20516.66 21220.43 243.68 o 8 2 2 2686.38 2858.79 57.38 o 10 2 2 12208.41 12079.64 163.82 o 12 2 2 32.05 53.44 17.78 o 14 2 2 6054.86 6256.97 96.03 o 16 2 2 1688.96 1714.55 41.22 o 18 2 2 1153.68 1209.41 40.25 o -19 3 2 33.12 81.70 32.79 o -17 3 2 3.47 0.88 36.74 o -15 3 2 733.26 641.78 38.05 o -13 3 2 2.91 -30.34 32.65 o -11 3 2 394.85 423.42 30.71 o -9 3 2 300.39 336.19 16.31 o -7 3 2 70.98 89.79 11.18 o -5 3 2 104.69 120.37 10.09 o -3 3 2 223.80 227.27 20.98 o -1 3 2 55.85 41.67 16.09 o 1 3 2 1523.63 1484.96 38.58 o 3 3 2 3782.13 3906.47 49.42 o 5 3 2 114.43 206.30 14.30 o 7 3 2 4314.30 4696.73 60.68 o 9 3 2 11.79 7.41 20.16 o 11 3 2 209.78 203.48 25.01 o 13 3 2 12.87 36.30 17.57 o 15 3 2 473.69 458.53 25.49 o 17 3 2 59.00 87.98 21.33 o 19 3 2 5.12 51.17 33.91 o -18 4 2 2567.76 2630.30 183.83 o -16 4 2 205.86 121.75 45.90 o -14 4 2 2981.60 2860.53 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