#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/45/2214567.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_2214567_Fobs loop_ _publ_author_name 'Fu, Shi-Zhou' 'Wang, Da-Qi' 'Dou, Jian-Ming' _publ_section_title ; Poly[[bis(18-crown-6)bis(\m~3~-1,1-dicyanoethylene-2,2-dithiolato)dipotassium(I)nickelate(II)] 1,2-dichloroethane solvate] ; _journal_coeditor_code CF2109 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2167 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.140 _cell_angle_gamma 90.000 _cell_length_a 8.2710 _cell_length_b 13.0670 _cell_length_c 22.2070 _exptl_crystal_F_000 1088.00 _reflns_d_resolution_high 0.7998 _[local]_cod_data_source_file cf2109Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 030217a in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 274.48 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 1286.04 1185.37 38.69 o 2 0 0 19.26 7.47 18.48 o 3 0 0 10.27 15.23 22.12 o 4 0 0 737.36 806.27 67.89 o 5 0 0 3.20 -13.79 27.96 o 6 0 0 15.25 -2.05 22.66 o 7 0 0 68.05 37.55 29.05 o 8 0 0 1.00 -5.99 27.34 o 9 0 0 112.29 107.43 39.70 o 1 1 0 178.20 142.75 9.31 o 2 1 0 548.69 576.31 23.75 o 3 1 0 351.94 391.47 24.08 o 4 1 0 1169.32 1155.96 46.25 o 5 1 0 901.80 904.93 45.92 o 6 1 0 6.44 5.77 17.26 o 7 1 0 17.52 -0.07 20.58 o 8 1 0 162.13 171.41 28.57 o 9 1 0 1.03 2.09 25.94 o 10 1 0 2.20 20.08 38.24 o 0 2 0 28853.68 31377.35 205.57 o 1 2 0 1547.80 1664.93 28.27 o 2 2 0 11129.40 11811.80 133.03 o 3 2 0 108.60 80.18 19.49 o 4 2 0 109.50 96.54 22.96 o 5 2 0 174.02 164.92 29.59 o 6 2 0 1008.78 1094.24 68.04 o 7 2 0 306.80 306.82 45.69 o 8 2 0 82.45 82.39 37.38 o 9 2 0 476.33 471.55 62.92 o 10 2 0 18.13 72.78 42.00 o 1 3 0 591.71 623.84 18.03 o 2 3 0 720.56 727.50 23.01 o 3 3 0 795.12 783.83 27.21 o 4 3 0 642.13 662.25 34.00 o 5 3 0 226.15 226.76 25.71 o 6 3 0 46.18 53.09 49.60 o 7 3 0 57.54 58.66 30.58 o 8 3 0 3.68 43.36 34.93 o 9 3 0 16.08 52.86 60.23 o 10 3 0 6.81 12.95 33.30 o 0 4 0 661.14 625.39 31.89 o 1 4 0 2334.20 2352.70 43.53 o 2 4 0 8390.82 8912.49 80.33 o 3 4 0 301.31 273.58 17.42 o 4 4 0 888.86 876.97 34.89 o 5 4 0 258.79 239.85 26.49 o 6 4 0 475.62 480.82 49.83 o 7 4 0 300.08 323.80 49.10 o 8 4 0 143.56 141.23 44.23 o 9 4 0 692.66 686.51 80.19 o 10 4 0 16.82 18.45 38.23 o 1 5 0 3222.76 3604.99 59.95 o 2 5 0 228.35 219.11 19.12 o 3 5 0 3494.09 3796.55 88.90 o 4 5 0 48.49 34.38 13.84 o 5 5 0 632.37 650.17 50.67 o 6 5 0 136.68 108.23 28.88 o 7 5 0 52.75 77.27 37.36 o 8 5 0 56.74 89.53 41.44 o 9 5 0 0.21 1.17 39.23 o 0 6 0 29035.21 30895.04 410.46 o 1 6 0 2562.05 2635.02 58.93 o 2 6 0 7763.09 8100.84 103.28 o 3 6 0 288.90 265.37 19.29 o 4 6 0 1710.26 1801.70 52.76 o 5 6 0 176.75 199.04 29.83 o 6 6 0 30.14 17.09 24.50 o 7 6 0 22.74 -8.75 34.48 o 8 6 0 24.74 38.32 43.90 o 9 6 0 215.95 236.79 65.21 o 1 7 0 95.27 98.39 18.61 o 2 7 0 137.57 140.86 19.26 o 3 7 0 300.54 278.85 25.78 o 4 7 0 534.81 556.81 34.67 o 5 7 0 11.69 19.75 19.19 o 6 7 0 714.32 725.80 70.33 o 7 7 0 0.18 -20.57 32.55 o 8 7 0 0.32 -6.26 39.17 o 9 7 0 36.90 16.82 41.52 o 0 8 0 10869.36 11141.48 329.12 o 1 8 0 1550.92 1708.22 53.14 o 2 8 0 201.56 185.79 22.77 o 3 8 0 7.86 -0.83 16.05 o 4 8 0 563.93 529.44 35.95 o 5 8 0 17.89 -4.44 23.06 o 6 8 0 253.41 255.32 73.83 o 7 8 0 351.83 397.87 101.65 o 8 8 0 19.65 7.31 49.08 o 9 8 0 80.31 146.53 56.55 o 1 9 0 228.52 198.15 23.65 o 2 9 0 1193.12 1181.65 48.87 o 3 9 0 62.90 52.22 18.63 o 4 9 0 475.95 473.98 36.65 o 5 9 0 59.91 110.21 40.32 o 6 9 0 49.76 75.60 37.05 o 7 9 0 23.08 46.16 42.96 o 8 9 0 67.63 41.43 48.12 o 0 10 0 2584.94 2448.54 99.33 o 1 10 0 227.03 190.82 24.80 o 2 10 0 5.72 7.82 17.83 o 3 10 0 49.84 41.50 21.02 o 4 10 0 7.67 16.81 32.67 o 5 10 0 313.41 271.37 51.99 o 6 10 0 154.20 118.13 46.67 o 7 10 0 265.60 286.40 61.00 o 8 10 0 151.46 184.68 59.28 o 1 11 0 729.68 753.42 44.03 o 2 11 0 761.87 769.43 45.37 o 3 11 0 1033.51 1091.72 82.33 o 4 11 0 0.29 -17.73 33.23 o 5 11 0 415.53 456.09 63.52 o 6 11 0 77.16 34.34 41.27 o 7 11 0 29.99 46.40 48.67 o 0 12 0 562.46 513.30 55.64 o 1 12 0 472.00 413.52 36.32 o 2 12 0 1438.79 1422.10 73.76 o 3 12 0 92.68 127.96 40.82 o 4 12 0 15.17 20.90 36.09 o 5 12 0 86.41 80.17 40.54 o 6 12 0 24.71 -11.68 38.90 o 7 12 0 21.24 11.34 60.61 o 1 13 0 110.01 126.49 33.13 o 2 13 0 19.15 28.58 34.07 o 3 13 0 172.68 172.48 45.82 o 4 13 0 71.01 87.71 41.32 o 5 13 0 30.98 44.25 42.58 o 6 13 0 212.34 248.08 59.72 o 0 14 0 73.54 128.70 60.04 o 1 14 0 161.26 139.91 42.26 o 2 14 0 76.23 26.42 37.02 o 3 14 0 108.43 60.15 40.98 o 4 14 0 55.33 62.78 56.59 o 5 14 0 2.79 23.04 45.31 o 1 15 0 16.95 28.44 53.91 o 2 15 0 5.73 32.17 55.63 o 3 15 0 66.73 35.15 41.46 o 4 15 0 47.22 81.94 50.10 o 2 16 0 8.07 28.92 64.73 o -10 1 1 178.94 156.27 74.21 o -9 1 1 0.25 9.59 33.07 o -8 1 1 1045.53 1025.46 55.49 o -7 1 1 170.32 130.48 28.33 o -6 1 1 80.99 87.44 21.81 o -5 1 1 887.78 863.15 44.20 o -4 1 1 2374.48 2425.22 62.62 o -3 1 1 36.51 24.38 11.62 o -2 1 1 16056.00 17500.79 127.70 o -1 1 1 8608.78 9252.58 139.47 o 0 1 1 2348.52 -2.22 2.69 o 1 1 1 13202.80 14521.68 154.92 o 2 1 1 7306.02 8056.62 89.46 o 3 1 1 9856.17 10318.46 120.63 o 4 1 1 10169.76 10723.46 140.41 o 5 1 1 6042.24 6115.78 117.85 o 6 1 1 16.49 21.68 18.94 o 7 1 1 490.10 448.42 36.21 o 8 1 1 317.33 275.32 33.44 o 9 1 1 216.01 232.64 39.25 o 10 1 1 37.74 50.50 42.19 o -10 2 1 0.33 -4.44 28.14 o -9 2 1 2.29 23.13 31.85 o -8 2 1 44.31 77.74 35.45 o -7 2 1 47.17 35.51 30.46 o -6 2 1 83.82 70.28 21.47 o -5 2 1 673.50 671.33 39.37 o -4 2 1 734.78 681.51 35.52 o -3 2 1 8.91 13.81 14.47 o -2 2 1 5332.96 5916.22 56.04 o -1 2 1 385.31 432.14 12.62 o 0 2 1 908.26 947.91 18.78 o 1 2 1 11091.42 12046.03 153.55 o 2 2 1 16718.53 17938.26 240.61 o 3 2 1 903.27 928.59 45.08 o 4 2 1 1622.86 1653.97 71.48 o 5 2 1 725.66 619.63 73.21 o 6 2 1 98.67 81.62 30.61 o 7 2 1 83.73 50.84 29.92 o 8 2 1 32.96 16.18 35.62 o 9 2 1 36.72 47.66 29.30 o 10 2 1 64.71 31.91 40.68 o -10 3 1 159.32 151.04 40.07 o -9 3 1 162.32 171.43 48.56 o -8 3 1 1394.88 1552.60 144.02 o -7 3 1 293.92 265.36 43.39 o -6 3 1 232.99 252.54 28.62 o -5 3 1 183.38 141.70 22.40 o -4 3 1 1451.45 1425.82 48.16 o -3 3 1 1433.18 1523.14 39.12 o -2 3 1 2883.85 2988.58 41.40 o -1 3 1 241.10 272.01 13.14 o 0 3 1 10479.03 11541.97 113.89 o 1 3 1 1479.48 1598.71 33.53 o 2 3 1 1253.93 1350.23 59.77 o 3 3 1 148.06 141.06 15.22 o 4 3 1 880.11 929.21 38.82 o 5 3 1 2445.06 2482.25 119.89 o 6 3 1 404.95 443.61 56.45 o 7 3 1 2377.81 2436.03 111.80 o 8 3 1 390.10 342.45 52.02 o 9 3 1 217.81 207.06 46.46 o 10 3 1 76.01 77.58 45.12 o -10 4 1 6.92 -7.57 43.31 o -9 4 1 33.25 11.98 36.05 o -8 4 1 1.54 -12.68 33.21 o -7 4 1 147.23 133.45 31.94 o -6 4 1 655.51 647.08 47.30 o -5 4 1 24.87 17.16 15.49 o -4 4 1 400.48 373.66 24.98 o -3 4 1 5170.82 5342.44 84.43 o -2 4 1 579.52 543.06 20.29 o -1 4 1 0.10 3.88 8.51 o 0 4 1 1568.39 1618.59 40.57 o 1 4 1 15723.56 17146.80 125.61 o 2 4 1 796.60 806.21 23.61 o 3 4 1 243.37 220.45 16.97 o 4 4 1 1502.15 1603.34 44.06 o 5 4 1 28.41 19.87 17.47 o 6 4 1 49.19 58.79 29.70 o 7 4 1 103.02 56.16 35.96 o 8 4 1 4.59 22.93 34.14 o 9 4 1 36.52 25.28 63.01 o 10 4 1 19.52 -10.51 37.93 o -9 5 1 43.75 70.31 61.43 o -8 5 1 201.69 226.83 47.18 o -7 5 1 62.56 62.03 35.34 o -6 5 1 515.33 498.91 43.71 o -5 5 1 992.78 1041.52 43.64 o -4 5 1 2350.69 2480.36 52.47 o -3 5 1 1540.54 1573.86 38.41 o -2 5 1 2901.04 2988.01 48.69 o -1 5 1 12839.16 13693.74 117.22 o 0 5 1 3.67 25.43 25.16 o 1 5 1 15227.57 16483.61 134.23 o 2 5 1 132.07 98.85 16.90 o 3 5 1 12.09 10.05 10.97 o 4 5 1 205.50 206.13 18.86 o 5 5 1 913.03 966.61 54.05 o 6 5 1 49.90 32.71 23.59 o 7 5 1 398.15 417.79 45.03 o 8 5 1 44.05 40.18 38.84 o 9 5 1 212.39 175.68 77.61 o -9 6 1 17.75 15.35 39.10 o -8 6 1 1.76 -22.80 34.27 o -7 6 1 92.49 79.08 40.39 o -6 6 1 17.31 28.01 32.56 o -5 6 1 71.02 71.90 24.02 o -4 6 1 2342.57 2448.69 54.02 o -3 6 1 159.17 143.66 16.73 o -2 6 1 3216.75 3359.78 64.43 o -1 6 1 759.32 734.60 30.98 o 0 6 1 195.20 180.10 24.15 o 1 6 1 3893.08 4216.91 71.69 o 2 6 1 203.27 167.25 19.03 o 3 6 1 503.72 517.78 30.57 o 4 6 1 102.36 122.18 20.88 o 5 6 1 213.53 172.06 25.35 o 6 6 1 105.49 83.78 29.35 o 7 6 1 39.72 -6.43 30.77 o 8 6 1 20.29 16.38 36.90 o 9 6 1 17.52 29.12 43.73 o -9 7 1 11.91 14.07 45.21 o -8 7 1 258.17 350.77 61.68 o -7 7 1 48.68 33.96 37.14 o -6 7 1 3.33 23.08 35.14 o -5 7 1 361.83 332.29 30.56 o -4 7 1 967.18 1032.93 44.78 o -3 7 1 21.64 19.86 16.23 o -2 7 1 4181.25 4256.22 78.46 o -1 7 1 9673.01 10368.98 119.24 o 0 7 1 1229.15 1301.36 46.07 o 1 7 1 7398.04 7805.08 104.68 o 2 7 1 117.77 100.48 17.49 o 3 7 1 1001.84 1082.13 44.05 o 4 7 1 113.22 114.81 21.15 o 5 7 1 202.46 152.75 25.44 o 6 7 1 4.49 -12.08 23.39 o 7 7 1 538.78 516.55 67.30 o 8 7 1 14.47 28.81 37.55 o 9 7 1 70.36 53.97 48.45 o -9 8 1 29.54 40.35 48.16 o -8 8 1 6.19 -12.63 40.93 o -7 8 1 6.99 8.95 39.37 o -6 8 1 435.93 467.87 61.69 o -5 8 1 882.22 845.66 74.95 o -4 8 1 927.89 903.91 43.94 o -3 8 1 469.65 460.66 31.21 o -2 8 1 137.82 141.34 20.00 o -1 8 1 527.81 556.12 31.64 o 0 8 1 170.11 176.08 22.22 o 1 8 1 300.42 312.87 26.23 o 2 8 1 37.02 31.80 16.48 o 3 8 1 695.05 697.98 39.07 o 4 8 1 387.83 352.51 31.29 o 5 8 1 662.57 666.86 42.10 o 6 8 1 24.66 64.50 37.76 o 7 8 1 0.18 -1.08 37.66 o 8 8 1 120.40 161.45 56.54 o 9 8 1 0.43 -25.57 67.51 o -8 9 1 308.03 417.70 72.25 o -7 9 1 233.01 228.61 54.37 o -6 9 1 62.91 71.84 37.40 o -5 9 1 4.63 -3.07 32.88 o -4 9 1 233.48 215.12 42.72 o -3 9 1 141.60 117.43 22.70 o -2 9 1 479.64 426.70 31.03 o -1 9 1 26.72 15.81 16.03 o 0 9 1 19.87 13.84 16.05 o 1 9 1 74.58 99.31 19.70 o 2 9 1 1189.96 1232.08 50.37 o 3 9 1 135.91 130.79 22.72 o 4 9 1 257.67 286.21 30.64 o 5 9 1 755.46 783.74 74.71 o 6 9 1 681.08 666.25 73.31 o 7 9 1 516.64 560.39 74.92 o 8 9 1 165.10 189.07 74.16 o -8 10 1 75.69 86.53 51.48 o -7 10 1 23.96 40.60 43.33 o -6 10 1 134.29 111.14 49.02 o -5 10 1 5.39 2.82 33.62 o -4 10 1 797.04 798.90 73.47 o -3 10 1 4.06 -13.00 20.14 o -2 10 1 1258.96 1353.00 54.37 o -1 10 1 1.09 12.03 16.75 o 0 10 1 0.26 -1.60 16.75 o 1 10 1 498.91 455.27 33.59 o 2 10 1 4.46 -7.89 17.53 o 3 10 1 85.70 71.19 21.34 o 4 10 1 443.58 456.70 44.58 o 5 10 1 80.78 34.58 38.49 o 6 10 1 23.14 24.07 39.22 o 7 10 1 179.00 206.07 54.32 o 8 10 1 22.03 68.26 48.67 o -7 11 1 1.02 -12.12 42.53 o -6 11 1 51.20 70.06 43.51 o -5 11 1 66.91 58.04 40.09 o -4 11 1 82.13 88.78 37.09 o -3 11 1 408.30 369.37 52.01 o -2 11 1 211.64 237.97 34.77 o -1 11 1 644.31 628.60 40.05 o 0 11 1 1383.82 1415.23 57.47 o 1 11 1 547.08 531.46 38.10 o 2 11 1 1.31 15.06 19.85 o 3 11 1 252.46 183.90 32.23 o 4 11 1 17.92 34.21 31.56 o 5 11 1 113.11 99.85 42.46 o 6 11 1 28.60 18.84 40.62 o 7 11 1 40.70 30.86 45.74 o -7 12 1 19.14 -42.32 67.22 o -6 12 1 35.29 22.79 42.46 o -5 12 1 20.67 -21.74 33.18 o -4 12 1 657.13 676.64 75.83 o -3 12 1 20.37 11.19 32.91 o -2 12 1 694.27 730.28 69.74 o -1 12 1 433.14 396.91 41.87 o 0 12 1 262.68 228.58 30.54 o 1 12 1 297.85 312.68 33.32 o 2 12 1 13.96 -2.13 24.48 o 3 12 1 350.99 287.62 50.59 o 4 12 1 61.25 54.26 44.53 o 5 12 1 36.75 68.00 42.96 o 6 12 1 0.14 14.81 36.66 o 7 12 1 33.58 73.73 75.36 o -6 13 1 0.48 10.55 45.73 o -5 13 1 2.75 20.04 43.36 o -4 13 1 30.14 50.45 38.51 o -3 13 1 409.85 469.59 63.57 o -2 13 1 529.30 547.28 64.81 o -1 13 1 343.47 337.28 78.14 o 0 13 1 1100.98 1219.60 69.30 o 1 13 1 817.29 824.91 58.70 o 2 13 1 33.61 45.16 34.39 o 3 13 1 67.54 51.90 55.35 o 4 13 1 9.86 23.60 38.40 o 5 13 1 5.39 22.45 40.55 o 6 13 1 1.24 -13.14 42.72 o -5 14 1 74.74 69.74 43.60 o -4 14 1 18.94 12.89 40.41 o -3 14 1 8.54 1.13 37.10 o -2 14 1 107.05 74.90 40.52 o -1 14 1 101.25 88.23 38.47 o 0 14 1 33.20 48.81 33.12 o 1 14 1 410.67 465.61 59.75 o 2 14 1 23.51 24.65 36.84 o 3 14 1 30.42 25.66 39.99 o 4 14 1 81.24 57.75 44.13 o 5 14 1 183.43 246.92 61.48 o -4 15 1 30.04 48.12 48.68 o -3 15 1 44.52 63.07 46.20 o -2 15 1 37.22 62.40 41.55 o -1 15 1 1.26 -6.70 51.61 o 0 15 1 4.29 39.74 55.92 o 1 15 1 1.11 -30.45 47.97 o 2 15 1 101.16 46.44 59.27 o 3 15 1 6.22 21.40 43.47 o 4 15 1 26.71 27.57 46.68 o -2 16 1 153.69 202.14 77.56 o -1 16 1 0.14 15.99 59.18 o 2 16 1 27.61 62.34 67.80 o -9 0 2 209.84 193.86 45.76 o -8 0 2 60.92 54.38 33.47 o -7 0 2 131.77 104.52 37.49 o -6 0 2 1176.58 1072.76 92.98 o -5 0 2 1849.70 1784.52 105.43 o -4 0 2 1758.53 1846.47 94.70 o -3 0 2 8776.02 9135.65 179.83 o -2 0 2 37343.86 40745.83 373.55 o -1 0 2 21483.85 24364.69 1004.39 o 0 0 2 1579.85 26.03 25.23 o 1 0 2 1227.08 1210.75 27.16 o 2 0 2 3178.29 3030.38 96.24 o 3 0 2 215.70 214.27 24.99 o 4 0 2 353.23 299.46 46.68 o 5 0 2 1011.95 996.15 62.38 o 6 0 2 2419.10 2507.23 105.45 o 7 0 2 165.78 113.89 34.11 o 8 0 2 362.14 386.19 53.45 o 9 0 2 53.61 59.75 36.48 o 10 0 2 61.23 28.06 54.01 o -9 1 2 4.04 0.19 31.93 o -8 1 2 20.33 17.27 23.94 o -7 1 2 191.64 198.12 31.58 o -6 1 2 180.69 157.33 26.00 o -5 1 2 200.59 165.45 23.31 o -4 1 2 562.30 538.96 39.48 o -3 1 2 85.12 56.42 16.33 o -2 1 2 15163.53 17674.66 130.98 o -1 1 2 53.96 50.87 8.12 o 0 1 2 770.81 426.94 27.34 o 1 1 2 237.31 277.47 14.38 o 2 1 2 657.28 673.56 28.82 o 3 1 2 3867.33 4021.96 76.91 o 4 1 2 5479.17 6079.82 109.55 o 5 1 2 7.46 -11.32 17.63 o 6 1 2 49.50 45.83 21.61 o 7 1 2 1.75 -6.80 17.19 o 8 1 2 8.08 6.22 24.66 o 9 1 2 21.32 21.82 26.72 o 10 1 2 7.79 -10.55 28.55 o -10 2 2 142.96 101.77 39.84 o -9 2 2 163.69 152.07 34.63 o -8 2 2 90.01 119.60 57.45 o -7 2 2 825.35 801.33 51.16 o -6 2 2 0.45 -0.27 18.26 o -5 2 2 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